DB00233
  -OEChem-05221216513D

 18 18  0     0  0  0  0  0  0999 V2000
    1.8851   -1.0363   -0.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8066   -0.4630    0.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7997   -1.0786    2.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7638   -0.4841    1.9551 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8783   -1.6520    2.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0383   -2.2228   -0.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3263    0.0965    2.6359 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1974   -2.3003    0.3022 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8808   -2.2281    2.7238 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -2.7004   -1.3346 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9072   -1.0139   -1.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0043   -0.0019   -0.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7710   -1.0947    3.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0385    0.5614    2.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3221    0.1165    3.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6941   -2.1555    3.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4177   -3.1022   -1.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00233

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Aminosalicylic Acid

> <SYNONYMS>
4-aminosalicylic acid; 4-ASA; Amino-PAS; Aminosalicylate Sodium; APAS; P-Aminosalicylic Acid; Para-Amino Salicylic Acid; Para-aminosalicylic acid; PAS; PASK

> <BRANDS>
Aminopar; Aminox; Apacil; Deapasil; Entepas; Ferrosan; Gabbropas; Hellipidyl; Kyselina P-Aminosalicylova; Neopasalate; Osacyl; Pamacyl; Pamisyl; Para-Pas; Paramycin; Parasal; Parasalicil; Parasalindon; PAS-C; Pasa; Pasalon; Pasara; Pascorbic; Pasdium; Pasem; Paser; Pasmed; Pasnodia; Pasolac; Propasa; Rezipas; Sanipirol-4; Sanipriol-4

> <CHEMICAL_FORMULA>
C7H7NO3

> <MOLECULAR_WEIGHT>
153.1354

> <EXACT_MASS>
153.042593095

> <IUPAC_NAME>
4-amino-2-hydroxybenzoic acid

> <INCHI_IDENTIFIER>
InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11)

> <INCHI_KEY>
InChIKey=WUBBRNOQWQTFEX-UHFFFAOYSA-N

> <SMILES>
NC1=CC(O)=C(C=C1)C(O)=O

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_ACIDIC_PKA>
13.22

> <ALOGPS_LOGP>
0.62

> <JCHEM_LOGP>
0.83

> <ALOGPS_LOGS>
-1.1

> <JCHEM_POLARIZABILITY>
14.29

> <JCHEM_POLAR_SURFACE_AREA>
83.55

> <JCHEM_REFRACTIVITY>
40

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <ALOGPS_SOLUBILITY>
1.18e+01 g/l

$$$$
DB00233
  -OEChem-05221216513D

 18 18  0     0  0  0  0  0  0999 V2000
    1.8851   -1.0363   -0.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8066   -0.4630    0.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7997   -1.0786    2.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7638   -0.4841    1.9551 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8783   -1.6520    2.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0383   -2.2228   -0.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3263    0.0965    2.6359 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3782   -3.4079   -0.0572 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8808   -2.2281    2.7238 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6949   -1.3157   -0.8872 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9072   -1.0139   -1.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0043   -0.0019   -0.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7710   -1.0947    3.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0385    0.5614    2.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3221    0.1165    3.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6941   -2.1555    3.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4492   -1.7050   -1.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00233

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Aminosalicylic Acid

> <SYNONYMS>
4-aminosalicylic acid; 4-ASA; Amino-PAS; Aminosalicylate Sodium; APAS; P-Aminosalicylic Acid; Para-Amino Salicylic Acid; Para-aminosalicylic acid; PAS; PASK

> <BRANDS>
Aminopar; Aminox; Apacil; Deapasil; Entepas; Ferrosan; Gabbropas; Hellipidyl; Kyselina P-Aminosalicylova; Neopasalate; Osacyl; Pamacyl; Pamisyl; Para-Pas; Paramycin; Parasal; Parasalicil; Parasalindon; PAS-C; Pasa; Pasalon; Pasara; Pascorbic; Pasdium; Pasem; Paser; Pasmed; Pasnodia; Pasolac; Propasa; Rezipas; Sanipirol-4; Sanipriol-4

> <CHEMICAL_FORMULA>
C7H7NO3

> <MOLECULAR_WEIGHT>
153.1354

> <EXACT_MASS>
153.042593095

> <IUPAC_NAME>
4-amino-2-hydroxybenzoic acid

> <INCHI_IDENTIFIER>
InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11)

> <INCHI_KEY>
InChIKey=WUBBRNOQWQTFEX-UHFFFAOYSA-N

> <SMILES>
NC1=CC(O)=C(C=C1)C(O)=O

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_ACIDIC_PKA>
13.22

> <ALOGPS_LOGP>
0.62

> <JCHEM_LOGP>
0.83

> <ALOGPS_LOGS>
-1.1

> <JCHEM_POLARIZABILITY>
14.29

> <JCHEM_POLAR_SURFACE_AREA>
83.55

> <JCHEM_REFRACTIVITY>
40

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <ALOGPS_SOLUBILITY>
1.18e+01 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6653    4.9072   -5.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    5.7316   -4.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014    3.5811   -5.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3639    5.0337    0.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7289    3.8140    0.6991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606    5.2299   -3.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    3.0794   -4.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6887    6.0547   -0.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4187    3.6152    0.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3785    5.8559   -0.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7434    4.6361   -0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5981    2.7837   -0.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7447    2.2595   -0.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4242    3.2751   -1.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2797    8.7511   -1.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5581    8.0874   -0.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6078    1.7498    0.1832 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1005    3.7750   -1.7495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7295    6.8611   -1.2899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711    5.2984   -6.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    6.7645   -4.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686    2.9393   -6.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3844    5.1884    0.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2545    3.0193    1.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    5.8795   -2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    2.0449   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1892    7.0025   -0.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9293    2.6632    0.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6056    2.3790    0.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4777    3.6155    0.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9494    3.0694    0.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4699    1.4625    0.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1218    4.0947   -1.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6276    2.4818   -2.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7199    1.9341   -2.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4145    8.1116   -0.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3252    8.9665   -2.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1338    9.7086   -0.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4195    8.7321   -0.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5107    7.8721    0.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    2.5998   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7699    0.9476   -0.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6653    4.9072   -5.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    5.7316   -4.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014    3.5811   -5.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6175    3.9883    1.8409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8547    3.9875    0.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606    5.2299   -3.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    3.0794   -4.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3176    4.1378    2.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7921    4.1361   -0.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2549    4.2864    1.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4921    4.2855    0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3945    2.4368    0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8900    1.8380   -0.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3656    3.3453   -1.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2978    5.9732    2.6167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7440    5.5509    2.7649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4569    1.3260   -0.0087 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0426    3.8357   -1.2833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9899    4.4303    1.9176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711    5.2984   -6.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    6.7645   -4.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686    2.9393   -6.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4452    3.8728    2.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8666    3.8711    0.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    5.8795   -2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    2.0449   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1396    4.1377    3.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9836    4.1329   -1.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4046    2.0435    0.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1219    3.0018    1.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2452    2.3772    0.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5703    0.9950   -0.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0172    4.2098   -0.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7205    2.8275   -1.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5680    2.2034   -2.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3769    5.1626    2.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0835    6.2598    1.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0857    6.8484    3.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4135    6.3661    2.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9563    5.2641    3.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    2.5998   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7565    0.7610   -0.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
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 14 20  1  0  0  0  0
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 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
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   -4.7921    4.1361   -0.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4921    4.2855    0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6792    0.9593   -2.1229 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8285    2.3237   -0.1329 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0047   -0.2297   -0.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4017    0.8094   -2.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6264    1.8927   -3.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1185    3.5379   -1.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  5  9  1  0  0  0  0
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 13 15  1  0  0  0  0
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 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6653    4.9072   -5.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    5.7316   -4.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
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 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6653    4.9072   -5.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    5.7316   -4.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014    3.5811   -5.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6175    3.9883    1.8409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8547    3.9875    0.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606    5.2299   -3.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    3.0794   -4.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3176    4.1378    2.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7921    4.1361   -0.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2549    4.2864    1.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4921    4.2855    0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6836    2.0148   -2.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2303    3.7882   -1.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5550    1.0216   -2.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0234    3.2922    2.5370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4777    3.3671    2.7184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5464    3.1692   -1.5639 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7126    1.6527   -2.3955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9899    4.4303    1.9176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711    5.2984   -6.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    6.7645   -4.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686    2.9393   -6.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4452    3.8728    2.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8666    3.8711    0.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    5.8795   -2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    2.0449   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1396    4.1377    3.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9836    4.1329   -1.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6527    1.5345   -2.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6655    2.3588   -3.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1636    4.1999   -2.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1307    4.6263   -1.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6238    0.1943   -2.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6036    0.5938   -1.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8386    2.3830   -0.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2809    3.0973    1.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4972    4.2286    2.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4481    2.4976    3.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7284    3.5621    3.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9495    2.4310    2.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    2.5998   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6364    2.8540   -0.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6653    4.9072   -5.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    5.7316   -4.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014    3.5811   -5.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5876    3.9715    1.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5397    3.0512    1.8519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606    5.2299   -3.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    3.0794   -4.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5879    5.0489    0.9870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4920    3.2082    0.9446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5401    5.2058    0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4921    4.2855    0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6836    2.0148   -2.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2303    3.7882   -1.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5550    1.0216   -2.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4927    7.5954   -2.5318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6554    6.3562   -1.6777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5464    3.1692   -1.5639 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7126    1.6527   -2.3955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5513    6.2628   -0.7796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711    5.2984   -6.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    6.7645   -4.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686    2.9393   -6.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4037    3.8491    2.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5395    2.2126    2.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    5.8795   -2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    2.0449   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4073    5.7622    1.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6779    2.4886    0.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6527    1.5345   -2.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6655    2.3588   -3.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1636    4.1999   -2.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1307    4.6263   -1.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6238    0.1943   -2.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6036    0.5938   -1.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8386    2.3830   -0.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4697    8.4962   -1.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5673    7.5436   -3.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3161    7.6807   -3.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6776    5.4590   -2.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5800    6.4100   -1.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    2.5998   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6364    2.8540   -0.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6653    4.9072   -5.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    5.7316   -4.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014    3.5811   -5.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5832    3.9829    1.8802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3053    3.5264    2.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606    5.2299   -3.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    3.0794   -4.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8156    4.5906    0.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2598    3.6778    1.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7700    4.7419   -0.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4921    4.2855    0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6836    2.0148   -2.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2303    3.7882   -1.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5550    1.0216   -2.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2288    5.2331   -3.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3183    5.1906   -2.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5464    3.1692   -1.5639 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7126    1.6527   -2.3955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0096    5.3381   -1.4657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711    5.2984   -6.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    6.7645   -4.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686    2.9393   -6.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3975    3.8648    2.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1244    3.0534    3.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    5.8795   -2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    2.0449   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8135    4.9438    0.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2664    3.3215    1.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6527    1.5345   -2.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6655    2.3588   -3.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1636    4.1999   -2.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1307    4.6263   -1.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6238    0.1943   -2.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6036    0.5938   -1.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8386    2.3830   -0.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8140    6.1862   -3.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5972    4.4199   -3.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2185    5.0986   -3.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7340    4.2349   -1.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9491    6.0042   -1.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    2.5998   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6364    2.8540   -0.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6653    4.9072   -5.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    5.7316   -4.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014    3.5811   -5.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3689    5.0730    0.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8811    5.7218   -0.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8670    3.0794   -4.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5440    4.2057    1.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5684    5.5034   -1.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2313    3.9873    0.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7434    4.6361   -0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5981    2.7837   -0.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7447    2.2595   -0.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4242    3.2751   -1.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3945    2.6887    3.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6884    3.0271    2.8362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6078    1.7498    0.1832 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1005    3.7750   -1.7495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4360    3.1371    1.4368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3686    2.9393   -6.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3912    5.2432    0.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5233    6.3968   -1.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    5.8795   -2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    2.0449   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9300    3.7035    2.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1953    6.0107   -2.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6056    2.3790    0.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4777    3.6155    0.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9494    3.0694    0.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4699    1.4625    0.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1218    4.0947   -1.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6276    2.4818   -2.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7199    1.9341   -2.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9907    1.7374    3.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6482    3.4732    3.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5536    2.6207    4.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0868    3.9794    3.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4325    2.2419    2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    2.5998   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7699    0.9476   -0.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
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 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6653    4.9072   -5.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    5.7316   -4.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014    3.5811   -5.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6175    3.9883    1.8409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8547    3.9875    0.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606    5.2299   -3.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    3.0794   -4.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3176    4.1378    2.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7921    4.1361   -0.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2549    4.2864    1.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4921    4.2855    0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6836    2.0148   -2.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2303    3.7882   -1.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5550    1.0216   -2.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6653    4.9072   -5.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    5.7316   -4.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014    3.5811   -5.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5833    3.9968    1.8823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2743    4.1465    2.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606    5.2299   -3.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    3.0794   -4.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8468    3.9913    0.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2287    4.2909    1.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8012    4.1357   -0.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4921    4.2855    0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7322    0.5625   -0.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6178    1.5685   -2.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4461    1.7604    0.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2212    5.2422   -3.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3466    4.6244   -2.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6792    0.9593   -2.1229 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8285    2.3237   -0.1329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0716    4.1300   -1.7345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711    5.2984   -6.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    6.7645   -4.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686    2.9393   -6.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3976    3.8841    2.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0693    4.1508    3.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    5.8795   -2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    2.0449   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8688    3.8741    0.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2116    4.4088    1.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7198    0.1483   -0.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0047   -0.2297   -0.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4017    0.8094   -2.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6264    1.8927   -3.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4197    1.4438    1.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201    2.5319    0.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1185    3.5379   -1.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5112    6.0738   -3.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8841    4.4972   -4.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1922    5.6104   -3.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0580    3.7934   -2.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6826    5.3702   -1.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    2.5998   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4147    1.6439   -2.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6653    4.9072   -5.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    5.7316   -4.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014    3.5811   -5.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5876    3.9715    1.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5397    3.0512    1.8519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606    5.2299   -3.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    3.0794   -4.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5879    5.0489    0.9870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4920    3.2082    0.9446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5401    5.2058    0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4921    4.2855    0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6836    2.0148   -2.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2303    3.7882   -1.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5550    1.0216   -2.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8416    8.5220   -1.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5596    7.5671   -0.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5464    3.1692   -1.5639 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7126    1.6527   -2.3955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5513    6.2628   -0.7796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711    5.2984   -6.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    6.7645   -4.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686    2.9393   -6.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4037    3.8491    2.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5395    2.2126    2.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    5.8795   -2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    2.0449   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4073    5.7622    1.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6779    2.4886    0.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6527    1.5345   -2.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6655    2.3588   -3.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1636    4.1999   -2.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1307    4.6263   -1.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6238    0.1943   -2.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6036    0.5938   -1.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8386    2.3830   -0.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8033    8.2136   -1.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3424    8.5635   -2.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8527    9.5385   -0.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5974    7.8813   -0.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0575    7.5263    0.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    2.5998   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6364    2.8540   -0.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6653    4.9072   -5.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    5.7316   -4.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014    3.5811   -5.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0881    3.4065    2.8600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7919    3.1438    1.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606    5.2299   -3.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    3.0794   -4.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8339    4.0143    2.8008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2417    3.4889    0.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2837    4.3593    1.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9875    4.0966    0.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6836    2.0148   -2.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2303    3.7882   -1.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5550    1.0216   -2.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3031    5.0322    1.9128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0363    4.2184    2.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5464    3.1692   -1.5639 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7126    1.6527   -2.3955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0576    4.9513    1.5219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711    5.2984   -6.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    6.7645   -4.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686    2.9393   -6.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5167    3.1379    3.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7682    2.6706    1.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    5.8795   -2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    2.0449   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2908    4.2163    3.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7946    3.2799   -0.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6527    1.5345   -2.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6655    2.3588   -3.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1636    4.1999   -2.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1307    4.6263   -1.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6238    0.1943   -2.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6036    0.5938   -1.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8386    2.3830   -0.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5104    5.2318    0.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2172    5.9864    2.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1580    4.5029    2.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1652    4.0222    3.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1236    3.2658    1.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    2.5998   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6364    2.8540   -0.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6653    4.9072   -5.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    5.7316   -4.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014    3.5811   -5.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0881    3.4065    2.8600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7919    3.1438    1.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606    5.2299   -3.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    3.0794   -4.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8339    4.0143    2.8008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2417    3.4889    0.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2837    4.3593    1.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9875    4.0966    0.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6836    2.0148   -2.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2303    3.7882   -1.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5550    1.0216   -2.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1453    7.0213    1.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9150    6.1984    2.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5464    3.1692   -1.5639 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7126    1.6527   -2.3955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0576    4.9513    1.5219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711    5.2984   -6.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    6.7645   -4.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686    2.9393   -6.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5167    3.1379    3.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7682    2.6706    1.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    5.8795   -2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    2.0449   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2908    4.2163    3.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7946    3.2799   -0.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6527    1.5345   -2.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6655    2.3588   -3.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1636    4.1999   -2.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1307    4.6263   -1.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6238    0.1943   -2.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6036    0.5938   -1.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8386    2.3830   -0.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1097    6.5060    1.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1401    7.2151    0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2601    7.9962    1.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8770    6.7194    2.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6280    6.0050    3.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    2.5998   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6364    2.8540   -0.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6653    4.9072   -5.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    5.7316   -4.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014    3.5811   -5.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3639    5.0337    0.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7289    3.8140    0.6991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606    5.2299   -3.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    3.0794   -4.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6887    6.0547   -0.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4187    3.6152    0.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3785    5.8559   -0.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7434    4.6361   -0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7322    0.5625   -0.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6178    1.5685   -2.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4461    1.7604    0.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2797    8.7511   -1.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5581    8.0874   -0.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6792    0.9593   -2.1229 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8285    2.3237   -0.1329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7295    6.8611   -1.2899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711    5.2984   -6.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    6.7645   -4.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686    2.9393   -6.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3844    5.1884    0.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2545    3.0193    1.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    5.8795   -2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    2.0449   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1892    7.0025   -0.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9293    2.6632    0.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7198    0.1483   -0.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0047   -0.2297   -0.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4017    0.8094   -2.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6264    1.8927   -3.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4197    1.4438    1.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201    2.5319    0.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5107    7.8721    0.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    2.5998   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6653    4.9072   -5.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    5.7316   -4.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014    3.5811   -5.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5832    3.9829    1.8802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3053    3.5264    2.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606    5.2299   -3.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    3.0794   -4.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8156    4.5906    0.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2598    3.6778    1.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7700    4.7419   -0.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4921    4.2855    0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7322    0.5625   -0.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6178    1.5685   -2.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4461    1.7604    0.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6811    7.1649   -2.8600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4931    6.6796   -1.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6792    0.9593   -2.1229 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8285    2.3237   -0.1329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0096    5.3381   -1.4657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711    5.2984   -6.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    6.7645   -4.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686    2.9393   -6.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3975    3.8648    2.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1244    3.0534    3.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    5.8795   -2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    2.0449   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8135    4.9438    0.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2664    3.3215    1.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7198    0.1483   -0.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0047   -0.2297   -0.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4017    0.8094   -2.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6264    1.8927   -3.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4197    1.4438    1.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201    2.5319    0.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1185    3.5379   -1.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7344    7.1463   -3.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4074    6.5390   -3.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0748    8.1868   -2.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4436    6.7007   -0.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7666    7.3056   -0.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    2.5998   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4147    1.6439   -2.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6653    4.9072   -5.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    5.7316   -4.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014    3.5811   -5.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3722    5.0598    0.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0461    5.1496   -0.9260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606    5.2299   -3.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    3.0794   -4.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3840    4.7583    1.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7317    4.9377   -1.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0696    4.5464    0.9482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7434    4.6361   -0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5981    2.7837   -0.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7447    2.2595   -0.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4242    3.2751   -1.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4389    5.1275    3.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8830    5.2168    2.8971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6078    1.7498    0.1832 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1005    3.7750   -1.7495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1139    4.2514    1.8730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711    5.2984   -6.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    6.7645   -4.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686    2.9393   -6.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3959    5.2250    0.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8154    5.3843   -1.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    5.8795   -2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    2.0449   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6446    4.6900    2.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4848    5.0076   -2.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6056    2.3790    0.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4777    3.6155    0.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9494    3.0694    0.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4699    1.4625    0.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1218    4.0947   -1.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6276    2.4818   -2.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7199    1.9341   -2.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2145    4.1346    3.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7634    5.3329    2.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2262    5.8750    4.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1008    6.2122    2.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5565    5.0106    3.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    2.5998   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7699    0.9476   -0.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6653    4.9072   -5.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    5.7316   -4.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014    3.5811   -5.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3642    5.0820    0.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6670    6.0874   -0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606    5.2299   -3.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    3.0794   -4.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7511    3.8538    0.6878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3566    5.8644   -0.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4407    3.6308    0.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7434    4.6361   -0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5981    2.7837   -0.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7447    2.2595   -0.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4242    3.2751   -1.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9430    0.0701    0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7097    1.2874    0.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6078    1.7498    0.1832 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1005    3.7750   -1.7495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8534    2.4266    0.5113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711    5.2984   -6.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    6.7645   -4.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686    2.9393   -6.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3847    5.2558    0.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1444    7.0435   -0.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    5.8795   -2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    2.0449   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2997    3.0748    1.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8198    6.6512   -1.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6056    2.3790    0.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4777    3.6155    0.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9494    3.0694    0.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4699    1.4625    0.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1218    4.0947   -1.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6276    2.4818   -2.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7199    1.9341   -2.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6017    0.1988   -0.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0733   -0.1100    0.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5700   -0.8260    0.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0482    1.1522    1.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5777    1.4665   -0.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    2.5998   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7699    0.9476   -0.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6653    4.9072   -5.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    5.7316   -4.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014    3.5811   -5.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3689    5.0730    0.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8811    5.7218   -0.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8670    3.0794   -4.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5440    4.2057    1.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5684    5.5034   -1.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2313    3.9873    0.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7434    4.6361   -0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6178    1.5685   -2.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1322    0.8800    2.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0799    2.0588    2.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6792    0.9593   -2.1229 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8285    2.3237   -0.1329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4360    3.1371    1.4368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9343    6.7645   -4.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.3912    5.2432    0.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5233    6.3968   -1.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    5.8795   -2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    2.0449   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9300    3.7035    2.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1953    6.0107   -2.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7198    0.1483   -0.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0047   -0.2297   -0.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4017    0.8094   -2.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6264    1.8927   -3.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4197    1.4438    1.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201    2.5319    0.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1185    3.5379   -1.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8565    0.5472    1.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2215    1.1455    2.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5924    0.0430    2.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3516    2.3867    3.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9888    1.7922    1.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    2.5998   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4147    1.6439   -2.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6653    4.9072   -5.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    5.7316   -4.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014    3.5811   -5.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3689    5.0730    0.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8811    5.7218   -0.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606    5.2299   -3.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    3.0794   -4.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5440    4.2057    1.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5684    5.5034   -1.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2313    3.9873    0.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7434    4.6361   -0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1953    6.0107   -2.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7959    1.8411    3.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0491    3.3776    2.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6154    3.1833    4.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2305    4.5490    2.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9822    3.0108    3.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    2.5998   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4147    1.6439   -2.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6653    4.9072   -5.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    5.7316   -4.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014    3.5811   -5.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3639    5.0337    0.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7289    3.8140    0.6991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606    5.2299   -3.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    3.0794   -4.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6887    6.0547   -0.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4187    3.6152    0.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3785    5.8559   -0.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7434    4.6361   -0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6836    2.0148   -2.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2303    3.7882   -1.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5550    1.0216   -2.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2797    8.7511   -1.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5581    8.0874   -0.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5464    3.1692   -1.5639 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7126    1.6527   -2.3955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7295    6.8611   -1.2899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711    5.2984   -6.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    6.7645   -4.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686    2.9393   -6.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3844    5.1884    0.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2545    3.0193    1.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    5.8795   -2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    2.0449   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1892    7.0025   -0.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9293    2.6632    0.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6527    1.5345   -2.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6655    2.3588   -3.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1636    4.1999   -2.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1307    4.6263   -1.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6238    0.1943   -2.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6036    0.5938   -1.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8386    2.3830   -0.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4145    8.1116   -0.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3252    8.9665   -2.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1338    9.7086   -0.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4195    8.7321   -0.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5107    7.8721    0.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    2.5998   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6364    2.8540   -0.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6653    4.9072   -5.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    5.7316   -4.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014    3.5811   -5.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0422    3.4173    2.8829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6609    3.4259    2.6891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606    5.2299   -3.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    3.0794   -4.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8962    3.7483    1.8308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1336    3.7656    1.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3688    4.0880    0.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9875    4.0966    0.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6836    2.0148   -2.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2303    3.7882   -1.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5550    1.0216   -2.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4587    3.5968   -2.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1500    3.4141   -0.8395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5464    3.1692   -1.5639 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7126    1.6527   -2.3955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2133    4.4104   -0.4341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711    5.2984   -6.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    6.7645   -4.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686    2.9393   -6.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4528    3.1526    3.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9961    3.1684    3.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    5.8795   -2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    2.0449   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9713    3.7394    1.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0566    3.7720    1.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6527    1.5345   -2.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6655    2.3588   -3.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1636    4.1999   -2.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1307    4.6263   -1.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6238    0.1943   -2.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6036    0.5938   -1.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8386    2.3830   -0.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8941    4.5822   -2.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5497    3.4916   -2.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1593    2.8294   -2.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7149    2.4267   -0.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0592    3.5204   -0.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    2.5998   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6364    2.8540   -0.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6653    4.9072   -5.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    5.7316   -4.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014    3.5811   -5.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3639    5.0337    0.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7289    3.8140    0.6991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606    5.2299   -3.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    3.0794   -4.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6887    6.0547   -0.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4187    3.6152    0.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3785    5.8559   -0.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7434    4.6361   -0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3945    2.4368    0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8900    1.8380   -0.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3656    3.3453   -1.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6325    8.8039   -2.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5292    7.7586   -2.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4569    1.3260   -0.0087 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0426    3.8357   -1.2833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7295    6.8611   -1.2899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711    5.2984   -6.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    6.7645   -4.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686    2.9393   -6.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3844    5.1884    0.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2545    3.0193    1.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    5.8795   -2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    2.0449   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1892    7.0025   -0.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9293    2.6632    0.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4046    2.0435    0.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1219    3.0018    1.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2452    2.3772    0.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5703    0.9950   -0.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0172    4.2098   -0.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7205    2.8275   -1.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5680    2.2034   -2.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1038    9.3766   -1.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8964    8.3343   -3.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2180    9.4948   -3.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0550    7.1895   -2.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2635    8.2294   -1.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    2.5998   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7565    0.7610   -0.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6653    4.9072   -5.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    5.7316   -4.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014    3.5811   -5.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6175    3.9883    1.8409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8547    3.9875    0.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606    5.2299   -3.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    3.0794   -4.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3176    4.1378    2.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7921    4.1361   -0.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2549    4.2864    1.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4921    4.2855    0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7322    0.5625   -0.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6178    1.5685   -2.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4461    1.7604    0.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0653    3.7070    3.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4777    3.3671    2.7184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6792    0.9593   -2.1229 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8285    2.3237   -0.1329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9899    4.4303    1.9176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711    5.2984   -6.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    6.7645   -4.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686    2.9393   -6.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4452    3.8728    2.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8666    3.8711    0.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    5.8795   -2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    2.0449   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1396    4.1377    3.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9836    4.1329   -1.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7198    0.1483   -0.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0047   -0.2297   -0.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4017    0.8094   -2.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6264    1.8927   -3.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4197    1.4438    1.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201    2.5319    0.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1185    3.5379   -1.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5850    3.8330    2.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0513    4.6301    3.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3461    2.9170    3.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1228    3.2424    3.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4898    2.4450    2.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    2.5998   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4147    1.6439   -2.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6653    4.9072   -5.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    5.7316   -4.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014    3.5811   -5.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3734    5.0462    0.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1178    4.5241   -0.8376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606    5.2299   -3.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    3.0794   -4.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3140    5.3633    1.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8028    4.3191   -1.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9991    5.1582    0.8629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7434    4.6361   -0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5981    2.7837   -0.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7447    2.2595   -0.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4242    3.2751   -1.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4219    7.1574    2.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8751    6.8284    2.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6078    1.7498    0.1832 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1005    3.7750   -1.7495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9733    5.4708    1.7030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711    5.2984   -6.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    6.7645   -4.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686    2.9393   -6.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3975    5.2061    0.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9424    4.2772   -1.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    5.8795   -2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    2.0449   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5199    5.7699    2.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6108    3.9105   -2.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6056    2.3790    0.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4777    3.6155    0.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9494    3.0694    0.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4699    1.4625    0.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1218    4.0947   -1.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6276    2.4818   -2.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7199    1.9341   -2.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0147    6.5148    3.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8234    7.0286    1.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3133    8.2029    2.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2763    7.4745    1.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4715    6.9568    3.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    2.5998   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7699    0.9476   -0.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6653    4.9072   -5.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    5.7316   -4.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014    3.5811   -5.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0422    3.4173    2.8829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6609    3.4259    2.6891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606    5.2299   -3.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    3.0794   -4.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8962    3.7483    1.8308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1336    3.7656    1.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3688    4.0880    0.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9875    4.0966    0.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6836    2.0148   -2.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2303    3.7882   -1.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5550    1.0216   -2.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3448    6.1912   -1.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0762    5.5278   -0.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5464    3.1692   -1.5639 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7126    1.6527   -2.3955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2133    4.4104   -0.4341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711    5.2984   -6.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    6.7645   -4.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686    2.9393   -6.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4528    3.1526    3.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9961    3.1684    3.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    5.8795   -2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    2.0449   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9713    3.7394    1.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0566    3.7720    1.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6527    1.5345   -2.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6655    2.3588   -3.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1636    4.1999   -2.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1307    4.6263   -1.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6238    0.1943   -2.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6036    0.5938   -1.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8386    2.3830   -0.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4151    6.5458   -2.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8296    5.4913   -2.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0250    7.0407   -1.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0100    5.1755    0.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5911    6.2282    0.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    2.5998   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6364    2.8540   -0.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6653    4.9072   -5.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    5.7316   -4.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014    3.5811   -5.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3642    5.0820    0.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6670    6.0874   -0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606    5.2299   -3.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    3.0794   -4.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7511    3.8538    0.6878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3566    5.8644   -0.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4407    3.6308    0.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7434    4.6361   -0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7322    0.5625   -0.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6178    1.5685   -2.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4461    1.7604    0.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9430    0.0701    0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7097    1.2874    0.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6792    0.9593   -2.1229 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8285    2.3237   -0.1329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8534    2.4266    0.5113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711    5.2984   -6.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    6.7645   -4.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686    2.9393   -6.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3847    5.2558    0.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1444    7.0435   -0.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    5.8795   -2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    2.0449   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2997    3.0748    1.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8198    6.6512   -1.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7198    0.1483   -0.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0047   -0.2297   -0.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4017    0.8094   -2.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6264    1.8927   -3.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4197    1.4438    1.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201    2.5319    0.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1185    3.5379   -1.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6017    0.1988   -0.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0733   -0.1100    0.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5700   -0.8260    0.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0482    1.1522    1.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0133    2.5998   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4147    1.6439   -2.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6653    4.9072   -5.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    5.7316   -4.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014    3.5811   -5.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0881    3.4065    2.8600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7919    3.1438    1.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606    5.2299   -3.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    3.0794   -4.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8339    4.0143    2.8008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2417    3.4889    0.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2837    4.3593    1.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9875    4.0966    0.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6178    1.5685   -2.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4461    1.7604    0.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1453    7.0213    1.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9150    6.1984    2.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6792    0.9593   -2.1229 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8285    2.3237   -0.1329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0576    4.9513    1.5219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711    5.2984   -6.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    6.7645   -4.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686    2.9393   -6.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5167    3.1379    3.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7682    2.6706    1.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    5.8795   -2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    2.0449   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2908    4.2163    3.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7946    3.2799   -0.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7198    0.1483   -0.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0047   -0.2297   -0.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4017    0.8094   -2.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6264    1.8927   -3.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4197    1.4438    1.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201    2.5319    0.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1185    3.5379   -1.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1097    6.5060    1.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1401    7.2151    0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2601    7.9962    1.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8770    6.7194    2.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6280    6.0050    3.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    2.5998   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4147    1.6439   -2.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6641    4.9092   -5.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7799    4.4133   -5.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4145    4.9024   -5.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3639    5.0337    0.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7289    3.8140    0.6991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6462    3.9106   -3.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2808    4.3997   -3.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6887    6.0547   -0.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4187    3.6152    0.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3785    5.8559   -0.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7434    4.6361   -0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7322    0.5625   -0.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6178    1.5685   -2.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4461    1.7604    0.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7061    8.2880   -3.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5292    7.7586   -2.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6792    0.9593   -2.1229 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8285    2.3237   -0.1329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7295    6.8611   -1.2899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7682    5.2994   -6.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7527    4.4175   -5.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5454    5.2874   -5.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3844    5.1884    0.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2545    3.0193    1.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5211    3.5264   -3.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3034    4.3985   -3.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1892    7.0025   -0.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9293    2.6632    0.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7198    0.1483   -0.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0047   -0.2297   -0.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4017    0.8094   -2.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6264    1.8927   -3.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4197    1.4438    1.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201    2.5319    0.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1185    3.5379   -1.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6653    4.9072   -5.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    5.7316   -4.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014    3.5811   -5.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3689    5.0730    0.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8811    5.7218   -0.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606    5.2299   -3.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    3.0794   -4.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5440    4.2057    1.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5684    5.5034   -1.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2313    3.9873    0.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7434    4.6361   -0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6836    2.0148   -2.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2303    3.7882   -1.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5550    1.0216   -2.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8556    1.0032    2.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8738    1.7846    1.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5464    3.1692   -1.5639 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7126    1.6527   -2.3955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4360    3.1371    1.4368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711    5.2984   -6.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    6.7645   -4.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686    2.9393   -6.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3912    5.2432    0.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5233    6.3968   -1.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    5.8795   -2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    2.0449   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9300    3.7035    2.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1953    6.0107   -2.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6527    1.5345   -2.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6655    2.3588   -3.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1636    4.1999   -2.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1307    4.6263   -1.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6238    0.1943   -2.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6036    0.5938   -1.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8386    2.3830   -0.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8794    1.0133    1.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7492    1.4259    3.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1777   -0.0360    2.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8479    1.7706    2.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9783    1.3615    0.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    2.5998   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6364    2.8540   -0.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
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   -2.1950    5.7316   -4.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014    3.5811   -5.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5440    4.2057    1.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5684    5.5034   -1.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2313    3.9873    0.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7434    4.6361   -0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5550    1.0216   -2.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8374    2.9280    3.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1958    3.4616    2.8047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5464    3.1692   -1.5639 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7126    1.6527   -2.3955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4360    3.1371    1.4368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6931    5.8795   -2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    2.0449   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9300    3.7035    2.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1953    6.0107   -2.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6655    2.3588   -3.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1636    4.1999   -2.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1307    4.6263   -1.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6238    0.1943   -2.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6036    0.5938   -1.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
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 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.9737   -2.6308    0.9190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4030   -1.7078    1.8727 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6653    4.9072   -5.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    5.7316   -4.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014    3.5811   -5.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6177    4.0022    1.8430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8238    4.6076    0.6034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606    5.2299   -3.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    3.0794   -4.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3488    3.5386    2.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7610    4.7492   -0.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2861    3.6802    1.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4921    4.2855    0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6836    2.0148   -2.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2303    3.7882   -1.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5550    1.0216   -2.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2143    2.6919    3.8281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4570    3.7896    2.8142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5464    3.1692   -1.5639 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7126    1.6527   -2.3955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0519    3.2222    1.6488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711    5.2984   -6.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    6.7645   -4.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686    2.9393   -6.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4454    3.8921    2.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8115    4.9685    0.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    5.8795   -2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    2.0449   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1949    3.0680    3.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9288    5.2202   -1.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6527    1.5345   -2.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6655    2.3588   -3.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1636    4.1999   -2.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1307    4.6263   -1.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6238    0.1943   -2.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6036    0.5938   -1.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8386    2.3830   -0.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1535    2.2108    4.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5381    1.9330    3.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7356    3.0955    4.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5138    4.2666    2.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1334    4.5466    3.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    2.5998   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6364    2.8540   -0.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.9737   -2.6308    0.9190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4030   -1.7078    1.8727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6980   -3.1871    1.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5522   -3.4694    8.6920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9605   -4.0755    7.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5564   -1.3412    2.9189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8514   -2.8205    2.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3486   -2.0901    8.7373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1652   -3.3025    6.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2806   -1.8975    3.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5532   -1.3171    7.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9616   -1.9233    6.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2655   -0.9738    3.9946 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3967   -0.5205    2.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3722   -0.7693    5.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5066   -0.2944    3.7937 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2566    1.7638    8.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6322    0.4975    8.5730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3635   -1.5008    4.1436 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4787   -1.4618    2.8616 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2974    0.1228    4.9140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3499    0.0287    7.6511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1646   -1.1760    5.2781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6335   -2.9172    0.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3967   -1.2754    1.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3638   -3.9066    0.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3930   -4.0714    9.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1190   -5.1492    7.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8993   -0.6211    3.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1409   -3.2590    2.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0306   -1.6241    9.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4817   -3.7812    5.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7545   -0.0320    3.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0566   -1.6990    4.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8047   -0.9126    1.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8307    0.4326    2.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9329   -1.7277    5.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9392   -0.3840    6.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2036    0.5662    3.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7422    1.5760    7.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4979    2.5420    7.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9999    2.1603    8.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1483    0.6922    9.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3914   -0.2792    8.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2875   -2.3340    4.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0845   -1.5332    2.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6653    4.9072   -5.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    5.7316   -4.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014    3.5811   -5.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3642    5.0820    0.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6670    6.0874   -0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606    5.2299   -3.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    3.0794   -4.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7511    3.8538    0.6878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3566    5.8644   -0.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4407    3.6308    0.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7434    4.6361   -0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3945    2.4368    0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8900    1.8380   -0.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3656    3.3453   -1.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1297    0.8795    2.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2766    1.7259    1.6792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4569    1.3260   -0.0087 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0426    3.8357   -1.2833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8534    2.4266    0.5113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711    5.2984   -6.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    6.7645   -4.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686    2.9393   -6.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3847    5.2558    0.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1444    7.0435   -0.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    5.8795   -2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    2.0449   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2997    3.0748    1.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8198    6.6512   -1.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4046    2.0435    0.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1219    3.0018    1.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2452    2.3772    0.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5703    0.9950   -0.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0172    4.2098   -0.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7205    2.8275   -1.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5680    2.2034   -2.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8196    0.1487    1.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2709    1.5079    2.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4191    0.3467    3.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5818    2.4546    2.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1335    1.0964    1.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    2.5998   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7565    0.7610   -0.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6653    4.9072   -5.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    5.7316   -4.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014    3.5811   -5.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6177    4.0022    1.8430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8238    4.6076    0.6034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606    5.2299   -3.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    3.0794   -4.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3488    3.5386    2.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7610    4.7492   -0.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2861    3.6802    1.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4921    4.2855    0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8337    2.4397   -2.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1686    3.8493   -1.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7634    1.3809   -2.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7588    1.2926    2.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0026    2.1015    2.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4960    3.2523   -1.0847 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5152    1.9954   -2.6562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0519    3.2222    1.6488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711    5.2984   -6.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    6.7645   -4.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686    2.9393   -6.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4454    3.8921    2.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8115    4.9685    0.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    5.8795   -2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    2.0449   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1949    3.0680    3.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9288    5.2202   -1.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8079    1.9641   -2.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9209    3.0913   -3.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1991    4.5553   -2.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0832    4.4228   -0.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9859    0.8213   -3.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7171    0.6608   -1.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9405    2.0805   -0.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7710    0.9263    1.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1410    1.8983    2.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6822    0.4364    2.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9841    2.4648    3.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9007    1.4951    2.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    2.5998   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4873    2.6538   -0.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6641    4.9092   -5.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7799    4.4133   -5.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4145    4.9024   -5.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3639    5.0337    0.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7289    3.8140    0.6991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6462    3.9106   -3.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2808    4.3997   -3.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6887    6.0547   -0.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4187    3.6152    0.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3785    5.8559   -0.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7434    4.6361   -0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3945    2.4368    0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8900    1.8380   -0.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3656    3.3453   -1.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7061    8.2880   -3.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5292    7.7586   -2.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4569    1.3260   -0.0087 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0426    3.8357   -1.2833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7295    6.8611   -1.2899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7527    4.4175   -5.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5454    5.2874   -5.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3844    5.1884    0.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2545    3.0193    1.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5211    3.5264   -3.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3034    4.3985   -3.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9293    2.6632    0.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4046    2.0435    0.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0133    2.5998   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7565    0.7610   -0.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
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 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6653    4.9072   -5.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    5.7316   -4.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014    3.5811   -5.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3642    5.0820    0.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6670    6.0874   -0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606    5.2299   -3.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    3.0794   -4.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7511    3.8538    0.6878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3566    5.8644   -0.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4407    3.6308    0.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7434    4.6361   -0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6836    2.0148   -2.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2303    3.7882   -1.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5550    1.0216   -2.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9430    0.0701    0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7097    1.2874    0.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5464    3.1692   -1.5639 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7126    1.6527   -2.3955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8534    2.4266    0.5113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711    5.2984   -6.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    6.7645   -4.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686    2.9393   -6.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3847    5.2558    0.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1444    7.0435   -0.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    5.8795   -2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    2.0449   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2997    3.0748    1.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8198    6.6512   -1.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6527    1.5345   -2.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6655    2.3588   -3.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1636    4.1999   -2.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1307    4.6263   -1.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6238    0.1943   -2.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6036    0.5938   -1.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8386    2.3830   -0.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6017    0.1988   -0.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0733   -0.1100    0.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5700   -0.8260    0.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0482    1.1522    1.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5777    1.4665   -0.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    2.5998   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6364    2.8540   -0.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.9737   -2.6308    0.9190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4030   -1.7078    1.8727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6980   -3.1871    1.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5434   -3.4240    8.7205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3454   -2.0434    8.7393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5564   -1.3412    2.9189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8514   -2.8205    2.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9504   -4.0542    7.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5545   -1.2930    7.5822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2806   -1.8975    3.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1596   -3.3039    6.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9616   -1.9233    6.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2655   -0.9738    3.9946 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3967   -0.5205    2.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3722   -0.7693    5.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5066   -0.2944    3.7937 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2831   -5.2298    4.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3474   -5.1095    5.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3635   -1.5008    4.1436 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4787   -1.4618    2.8616 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2974    0.1228    4.9140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5581   -3.9310    5.2458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1646   -1.1760    5.2781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6335   -2.9172    0.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3967   -1.2754    1.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3638   -3.9066    0.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3803   -4.0084    9.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0286   -1.5528    9.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8993   -0.6211    3.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1409   -3.2590    2.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1027   -5.1302    7.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4000   -0.2177    7.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7545   -0.0320    3.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0566   -1.6990    4.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8047   -0.9126    1.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8307    0.4326    2.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9329   -1.7277    5.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9392   -0.3840    6.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2036    0.5662    3.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9522   -4.3667    4.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7164   -5.3011    3.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8868   -6.1402    4.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6811   -5.9757    5.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9153   -5.0375    6.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2875   -2.3340    4.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0845   -1.5332    2.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6653    4.9072   -5.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    5.7316   -4.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014    3.5811   -5.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5876    3.9715    1.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5397    3.0512    1.8519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606    5.2299   -3.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    3.0794   -4.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5879    5.0489    0.9870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4920    3.2082    0.9446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5401    5.2058    0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4921    4.2855    0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7518    0.7882   -0.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7958    1.3251   -2.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6396    2.2210    0.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8416    8.5220   -1.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5596    7.5671   -0.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5098    0.7394   -1.7204 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6469    2.7585   -0.0834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5513    6.2628   -0.7796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711    5.2984   -6.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    6.7645   -4.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686    2.9393   -6.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4037    3.8491    2.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5395    2.2126    2.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    5.8795   -2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    2.0449   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4073    5.7622    1.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6779    2.4886    0.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7471    0.3878   -0.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0216    0.1478    0.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5809    0.6998   -1.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9442    1.3142   -3.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7538    2.2422    1.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4181    2.8648   -0.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1216    3.3938   -1.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8033    8.2136   -1.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3424    8.5635   -2.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8527    9.5385   -0.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5974    7.8813   -0.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0575    7.5263    0.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    2.5998   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2351    1.2778   -2.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6653    4.9072   -5.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    5.7316   -4.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014    3.5811   -5.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0881    3.4065    2.8600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7919    3.1438    1.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606    5.2299   -3.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    3.0794   -4.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8339    4.0143    2.8008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2417    3.4889    0.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2837    4.3593    1.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9875    4.0966    0.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7856    0.4845   -1.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4107    1.9289   -2.6986 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2963    1.3310   -0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2712    4.6977    2.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1392    4.6188    2.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8805    1.2999   -2.4103 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9680    1.9203   -0.3385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0576    4.9513    1.5219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711    5.2984   -6.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    6.7645   -4.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686    2.9393   -6.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5167    3.1379    3.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7682    2.6706    1.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    5.8795   -2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    2.0449   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2908    4.2163    3.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7946    3.2799   -0.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7657    0.0543   -0.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0958   -0.3485   -1.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1413    1.1463   -2.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3121    2.5637   -3.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1622    0.7018    0.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0137    2.1191    0.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1685    3.5711   -1.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4102    3.9953    1.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4918    5.7097    1.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0008    4.4694    2.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2716    5.3236    3.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3582    3.6068    2.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    2.5998   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5773    2.0306   -2.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6653    4.9072   -5.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    5.7316   -4.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014    3.5811   -5.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3722    5.0598    0.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0461    5.1496   -0.9260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606    5.2299   -3.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    3.0794   -4.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3840    4.7583    1.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7317    4.9377   -1.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0696    4.5464    0.9482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7434    4.6361   -0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7322    0.5625   -0.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6178    1.5685   -2.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4461    1.7604    0.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4389    5.1275    3.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8830    5.2168    2.8971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6792    0.9593   -2.1229 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8285    2.3237   -0.1329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1139    4.2514    1.8730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711    5.2984   -6.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    6.7645   -4.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686    2.9393   -6.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3959    5.2250    0.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8154    5.3843   -1.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    5.8795   -2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    2.0449   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6446    4.6900    2.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4848    5.0076   -2.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7198    0.1483   -0.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0047   -0.2297   -0.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4017    0.8094   -2.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6264    1.8927   -3.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4197    1.4438    1.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201    2.5319    0.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1185    3.5379   -1.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2145    4.1346    3.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7634    5.3329    2.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2262    5.8750    4.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1008    6.2122    2.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5565    5.0106    3.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    2.5998   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4147    1.6439   -2.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6653    4.9072   -5.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    5.7316   -4.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014    3.5811   -5.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3734    5.0462    0.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1178    4.5241   -0.8376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606    5.2299   -3.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    3.0794   -4.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3140    5.3633    1.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8028    4.3191   -1.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9991    5.1582    0.8629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7434    4.6361   -0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5981    2.7837   -0.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7447    2.2595   -0.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4242    3.2751   -1.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9969    5.8084    4.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9306    4.7897    2.9554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6078    1.7498    0.1832 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1005    3.7750   -1.7495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9733    5.4708    1.7030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711    5.2984   -6.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    6.7645   -4.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686    2.9393   -6.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3975    5.2061    0.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9424    4.2772   -1.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    5.8795   -2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    2.0449   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5199    5.7699    2.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6108    3.9105   -2.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6056    2.3790    0.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4777    3.6155    0.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9494    3.0694    0.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4699    1.4625    0.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1218    4.0947   -1.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6276    2.4818   -2.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7199    1.9341   -2.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1505    6.4989    4.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9267    6.3839    4.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9895    5.3114    5.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7798    4.1022    3.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0007    4.2161    3.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    2.5998   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7699    0.9476   -0.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6641    4.9092   -5.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7799    4.4133   -5.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4145    4.9024   -5.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3639    5.0337    0.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7289    3.8140    0.6991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6462    3.9106   -3.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2808    4.3997   -3.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6887    6.0547   -0.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4187    3.6152    0.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3785    5.8559   -0.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7434    4.6361   -0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7322    0.5625   -0.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6178    1.5685   -2.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4461    1.7604    0.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3315    8.8021   -1.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9854    7.7776   -0.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6792    0.9593   -2.1229 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8285    2.3237   -0.1329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7295    6.8611   -1.2899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7682    5.2994   -6.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7527    4.4175   -5.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5454    5.2874   -5.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3844    5.1884    0.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2545    3.0193    1.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5211    3.5264   -3.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3034    4.3985   -3.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1892    7.0025   -0.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9293    2.6632    0.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7198    0.1483   -0.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0047   -0.2297   -0.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4017    0.8094   -2.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6264    1.8927   -3.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4197    1.4438    1.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201    2.5319    0.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1185    3.5379   -1.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6486    8.3211   -2.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0875    9.3590   -1.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7709    9.5345   -0.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6671    8.2651    0.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2287    7.2215    0.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    2.5998   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4147    1.6439   -2.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6653    4.9072   -5.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    5.7316   -4.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014    3.5811   -5.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5832    3.9829    1.8802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3053    3.5264    2.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606    5.2299   -3.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    3.0794   -4.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8156    4.5906    0.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2598    3.6778    1.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7700    4.7419   -0.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4921    4.2855    0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6836    2.0148   -2.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2303    3.7882   -1.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5550    1.0216   -2.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1674    7.4177   -1.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8462    6.7535   -1.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5464    3.1692   -1.5639 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7126    1.6527   -2.3955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0096    5.3381   -1.4657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711    5.2984   -6.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    6.7645   -4.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686    2.9393   -6.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3975    3.8648    2.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1244    3.0534    3.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    5.8795   -2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    2.0449   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8135    4.9438    0.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2664    3.3215    1.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6527    1.5345   -2.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6655    2.3588   -3.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1636    4.1999   -2.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1307    4.6263   -1.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6238    0.1943   -2.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6036    0.5938   -1.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8386    2.3830   -0.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9387    7.1222   -1.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4988    7.1470   -0.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0662    8.5080   -1.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0792    7.0533   -0.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5170    7.0243   -2.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    2.5998   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6364    2.8540   -0.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6653    4.9072   -5.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    5.7316   -4.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014    3.5811   -5.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0462    3.4306    2.8848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7935    4.0380    2.7987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606    5.2299   -3.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    3.0794   -4.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7696    3.1562    1.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2642    4.3710    1.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2402    3.4892    0.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9875    4.0966    0.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7322    0.5625   -0.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6178    1.5685   -2.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4461    1.7604    0.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5393    4.0697   -2.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2384    3.8323   -0.7659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6792    0.9593   -2.1229 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8285    2.3237   -0.1329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9570    3.2171   -0.6487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711    5.2984   -6.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    6.7645   -4.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686    2.9393   -6.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4584    3.1711    3.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2305    4.2517    3.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    5.8795   -2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    2.0449   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7449    2.6827    1.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2885    4.8455    1.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7198    0.1483   -0.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0047   -0.2297   -0.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4017    0.8094   -2.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6264    1.8927   -3.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4197    1.4438    1.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201    2.5319    0.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1185    3.5379   -1.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7927    4.7302   -2.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5511    3.1231   -2.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5296    4.5211   -2.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9887    3.1711   -0.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2262    4.7792   -0.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    2.5998   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4147    1.6439   -2.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6641    4.9092   -5.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7799    4.4133   -5.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4145    4.9024   -5.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3639    5.0337    0.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7289    3.8140    0.6991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6462    3.9106   -3.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2808    4.3997   -3.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6887    6.0547   -0.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4187    3.6152    0.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3785    5.8559   -0.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7434    4.6361   -0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3945    2.4368    0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8900    1.8380   -0.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3656    3.3453   -1.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2797    8.7511   -1.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5581    8.0874   -0.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4569    1.3260   -0.0087 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0426    3.8357   -1.2833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7295    6.8611   -1.2899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7682    5.2994   -6.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7527    4.4175   -5.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5454    5.2874   -5.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3844    5.1884    0.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2545    3.0193    1.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5211    3.5264   -3.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3034    4.3985   -3.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1892    7.0025   -0.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9293    2.6632    0.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4046    2.0435    0.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1219    3.0018    1.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2452    2.3772    0.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5703    0.9950   -0.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0172    4.2098   -0.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7205    2.8275   -1.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5680    2.2034   -2.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4145    8.1116   -0.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3252    8.9665   -2.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1338    9.7086   -0.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4195    8.7321   -0.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5107    7.8721    0.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    2.5998   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7565    0.7610   -0.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6653    4.9072   -5.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    5.7316   -4.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014    3.5811   -5.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0881    3.4065    2.8600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7919    3.1438    1.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606    5.2299   -3.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    3.0794   -4.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8339    4.0143    2.8008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2417    3.4889    0.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2837    4.3593    1.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9875    4.0966    0.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3945    2.4368    0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8900    1.8380   -0.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3656    3.3453   -1.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1453    7.0213    1.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9150    6.1984    2.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4569    1.3260   -0.0087 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0426    3.8357   -1.2833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0576    4.9513    1.5219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711    5.2984   -6.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    6.7645   -4.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686    2.9393   -6.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5167    3.1379    3.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7682    2.6706    1.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    5.8795   -2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    2.0449   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2908    4.2163    3.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7946    3.2799   -0.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4046    2.0435    0.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1219    3.0018    1.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2452    2.3772    0.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5703    0.9950   -0.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0172    4.2098   -0.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7205    2.8275   -1.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5680    2.2034   -2.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1097    6.5060    1.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1401    7.2151    0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2601    7.9962    1.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8770    6.7194    2.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6280    6.0050    3.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    2.5998   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7565    0.7610   -0.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6653    4.9072   -5.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    5.7316   -4.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014    3.5811   -5.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0462    3.4306    2.8848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7935    4.0380    2.7987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606    5.2299   -3.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    3.0794   -4.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7696    3.1562    1.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2642    4.3710    1.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2402    3.4892    0.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9875    4.0966    0.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7322    0.5625   -0.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6178    1.5685   -2.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4461    1.7604    0.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9590    1.5117   -1.9978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8300    2.0901   -0.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6792    0.9593   -2.1229 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8285    2.3237   -0.1329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9570    3.2171   -0.6487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711    5.2984   -6.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    6.7645   -4.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686    2.9393   -6.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4584    3.1711    3.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2305    4.2517    3.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    5.8795   -2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    2.0449   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7449    2.6827    1.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2885    4.8455    1.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7198    0.1483   -0.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0047   -0.2297   -0.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4017    0.8094   -2.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6264    1.8927   -3.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4197    1.4438    1.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201    2.5319    0.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1185    3.5379   -1.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3757    2.2491   -2.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9828    1.1872   -2.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6067    0.6287   -1.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4126    1.3476    0.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8060    2.4145   -0.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    2.5998   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4147    1.6439   -2.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6653    4.9072   -5.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    5.7316   -4.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014    3.5811   -5.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6132    4.0135    1.8500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5894    5.0828    0.9547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606    5.2299   -3.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    3.0794   -4.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5765    3.0803    1.8497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5288    5.2188    0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5160    3.2163    0.9539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4921    4.2855    0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6836    2.0148   -2.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2303    3.7882   -1.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5550    1.0216   -2.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9430   -0.0051    0.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8492    0.9691    1.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5464    3.1692   -1.5639 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7126    1.6527   -2.3955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5102    2.2976    0.9627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711    5.2984   -6.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    6.7645   -4.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686    2.9393   -6.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4391    3.9077    2.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3964    5.8092    0.9549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    5.8795   -2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    2.0449   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6010    2.2496    2.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5173    6.0532   -0.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6527    1.5345   -2.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6655    2.3588   -3.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1636    4.1999   -2.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1307    4.6263   -1.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6238    0.1943   -2.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6036    0.5938   -1.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8386    2.3830   -0.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0634    0.0796   -0.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8946    0.1813    0.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1654   -1.0344    0.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7238    0.8792    2.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8962    0.7820    1.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    2.5998   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6364    2.8540   -0.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6653    4.9072   -5.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    5.7316   -4.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014    3.5811   -5.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3734    5.0462    0.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1178    4.5241   -0.8376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606    5.2299   -3.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    3.0794   -4.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3140    5.3633    1.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8028    4.3191   -1.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9991    5.1582    0.8629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7434    4.6361   -0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7322    0.5625   -0.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6178    1.5685   -2.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4461    1.7604    0.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4219    7.1574    2.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8751    6.8284    2.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6792    0.9593   -2.1229 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8285    2.3237   -0.1329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9733    5.4708    1.7030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711    5.2984   -6.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    6.7645   -4.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686    2.9393   -6.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3975    5.2061    0.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9424    4.2772   -1.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    5.8795   -2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    2.0449   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5199    5.7699    2.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6108    3.9105   -2.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7198    0.1483   -0.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0047   -0.2297   -0.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4017    0.8094   -2.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6264    1.8927   -3.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4197    1.4438    1.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201    2.5319    0.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1185    3.5379   -1.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0147    6.5148    3.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8234    7.0286    1.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3133    8.2029    2.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2763    7.4745    1.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4715    6.9568    3.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    2.5998   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4147    1.6439   -2.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6653    4.9072   -5.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    5.7316   -4.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014    3.5811   -5.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6175    3.9883    1.8409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8547    3.9875    0.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606    5.2299   -3.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    3.0794   -4.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3176    4.1378    2.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7921    4.1361   -0.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2549    4.2864    1.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4921    4.2855    0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5981    2.7837   -0.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7447    2.2595   -0.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4242    3.2751   -1.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2495    4.0616    3.5199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6971    3.7995    3.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6078    1.7498    0.1832 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1005    3.7750   -1.7495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9899    4.4303    1.9176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711    5.2984   -6.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    6.7645   -4.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686    2.9393   -6.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4452    3.8728    2.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8666    3.8711    0.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    5.8795   -2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    2.0449   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1396    4.1377    3.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9836    4.1329   -1.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6056    2.3790    0.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4777    3.6155    0.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9494    3.0694    0.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4699    1.4625    0.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1218    4.0947   -1.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6276    2.4818   -2.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7199    1.9341   -2.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0645    5.1364    3.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0020    3.6076    4.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3617    4.2081    3.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7699    0.9476   -0.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
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 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
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 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
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   -4.8005    4.3331   -1.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7934    6.4014   -0.5327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6741    5.0545   -0.8753 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6078    1.7498    0.1832 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1005    3.7750   -1.7495 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7149    3.2833   -1.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9494    3.0694    0.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4699    1.4625    0.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
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 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6653    4.9072   -5.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    5.7316   -4.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
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 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6641    4.9092   -5.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7799    4.4133   -5.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4145    4.9024   -5.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3642    5.0820    0.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6670    6.0874   -0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6462    3.9106   -3.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2808    4.3997   -3.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7511    3.8538    0.6878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3566    5.8644   -0.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4407    3.6308    0.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7434    4.6361   -0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7322    0.5625   -0.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6178    1.5685   -2.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4461    1.7604    0.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1297    0.8795    2.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2766    1.7259    1.6792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6792    0.9593   -2.1229 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8285    2.3237   -0.1329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8534    2.4266    0.5113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7682    5.2994   -6.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7527    4.4175   -5.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5454    5.2874   -5.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3847    5.2558    0.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1444    7.0435   -0.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5211    3.5264   -3.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3034    4.3985   -3.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2997    3.0748    1.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8198    6.6512   -1.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7198    0.1483   -0.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0047   -0.2297   -0.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4017    0.8094   -2.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6264    1.8927   -3.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4197    1.4438    1.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201    2.5319    0.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1185    3.5379   -1.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8196    0.1487    1.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2709    1.5079    2.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4191    0.3467    3.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5818    2.4546    2.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1335    1.0964    1.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    2.5998   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4147    1.6439   -2.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6653    4.9072   -5.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    5.7316   -4.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014    3.5811   -5.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5832    3.9829    1.8802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3053    3.5264    2.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606    5.2299   -3.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    3.0794   -4.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8156    4.5906    0.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2598    3.6778    1.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7700    4.7419   -0.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4921    4.2855    0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7518    0.7882   -0.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7958    1.3251   -2.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6396    2.2210    0.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1037    5.6938   -2.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9735    4.7195   -2.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5098    0.7394   -1.7204 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6469    2.7585   -0.0834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0096    5.3381   -1.4657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711    5.2984   -6.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    6.7645   -4.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686    2.9393   -6.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3975    3.8648    2.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1244    3.0534    3.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    5.8795   -2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    2.0449   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8135    4.9438    0.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2664    3.3215    1.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7471    0.3878   -0.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0216    0.1478    0.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5809    0.6998   -1.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9442    1.3142   -3.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7538    2.2422    1.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4181    2.8648   -0.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1216    3.3938   -1.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5939    5.9762   -1.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7301    6.5986   -3.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8492    5.2531   -3.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4875    4.4410   -3.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3483    3.8164   -1.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    2.5998   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2351    1.2778   -2.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6653    4.9072   -5.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    5.7316   -4.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014    3.5811   -5.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5833    3.9968    1.8823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2743    4.1465    2.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606    5.2299   -3.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    3.0794   -4.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8468    3.9913    0.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2287    4.2909    1.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8012    4.1357   -0.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4921    4.2855    0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6836    2.0148   -2.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2303    3.7882   -1.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5550    1.0216   -2.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3559    6.5005   -1.9148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9499    5.1424   -2.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5464    3.1692   -1.5639 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7126    1.6527   -2.3955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0716    4.1300   -1.7345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711    5.2984   -6.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    6.7645   -4.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686    2.9393   -6.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3976    3.8841    2.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0693    4.1508    3.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    5.8795   -2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    2.0449   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8688    3.8741    0.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2116    4.4088    1.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6527    1.5345   -2.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6655    2.3588   -3.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1636    4.1999   -2.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1307    4.6263   -1.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6238    0.1943   -2.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6036    0.5938   -1.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8386    2.3830   -0.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2309    6.6367   -0.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3815    6.6147   -2.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9991    7.2989   -2.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0723    5.0125   -3.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9229    5.0296   -1.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    2.5998   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6364    2.8540   -0.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
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   -4.8028    4.3191   -1.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9991    5.1582    0.8629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7434    4.6361   -0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5464    3.1692   -1.5639 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7126    1.6527   -2.3955 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1311    2.0449   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6108    3.9105   -2.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6655    2.3588   -3.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1636    4.1999   -2.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1307    4.6263   -1.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6238    0.1943   -2.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6036    0.5938   -1.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4251    4.1459    4.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
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  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
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 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6641    4.9092   -5.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7799    4.4133   -5.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6653    4.9072   -5.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    5.7316   -4.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014    3.5811   -5.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5876    3.9715    1.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5397    3.0512    1.8519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606    5.2299   -3.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    3.0794   -4.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5879    5.0489    0.9870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4920    3.2082    0.9446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5401    5.2058    0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4921    4.2855    0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7518    0.7882   -0.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7958    1.3251   -2.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6396    2.2210    0.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3921    7.6533   -1.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6554    6.3562   -1.6777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5098    0.7394   -1.7204 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6469    2.7585   -0.0834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5513    6.2628   -0.7796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711    5.2984   -6.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    6.7645   -4.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686    2.9393   -6.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4037    3.8491    2.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5395    2.2126    2.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    5.8795   -2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    2.0449   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4073    5.7622    1.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6779    2.4886    0.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7471    0.3878   -0.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0216    0.1478    0.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5809    0.6998   -1.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9442    1.3142   -3.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7538    2.2422    1.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4181    2.8648   -0.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1216    3.3938   -1.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7719    7.6894   -0.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7316    8.5113   -1.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2333    7.7634   -2.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2781    6.3265   -2.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3165    5.5000   -1.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    2.5998   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2351    1.2778   -2.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6641    4.9092   -5.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7799    4.4133   -5.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4145    4.9024   -5.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3689    5.0730    0.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8811    5.7218   -0.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6462    3.9106   -3.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2808    4.3997   -3.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5440    4.2057    1.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5684    5.5034   -1.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2313    3.9873    0.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7434    4.6361   -0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7322    0.5625   -0.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6178    1.5685   -2.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4461    1.7604    0.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3945    2.6887    3.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6884    3.0271    2.8362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6792    0.9593   -2.1229 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8285    2.3237   -0.1329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4360    3.1371    1.4368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7682    5.2994   -6.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7527    4.4175   -5.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5454    5.2874   -5.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3912    5.2432    0.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5233    6.3968   -1.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5211    3.5264   -3.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3034    4.3985   -3.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9300    3.7035    2.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1953    6.0107   -2.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7198    0.1483   -0.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0047   -0.2297   -0.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4017    0.8094   -2.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6264    1.8927   -3.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4197    1.4438    1.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201    2.5319    0.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1185    3.5379   -1.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9907    1.7374    3.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6482    3.4732    3.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5536    2.6207    4.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0868    3.9794    3.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4325    2.2419    2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    2.5998   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4147    1.6439   -2.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6641    4.9092   -5.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7799    4.4133   -5.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4145    4.9024   -5.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0881    3.4065    2.8600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7919    3.1438    1.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6462    3.9106   -3.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2808    4.3997   -3.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8339    4.0143    2.8008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2417    3.4889    0.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2837    4.3593    1.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9875    4.0966    0.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7322    0.5625   -0.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6178    1.5685   -2.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4461    1.7604    0.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2521    6.8501    2.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6884    5.7619    2.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6792    0.9593   -2.1229 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8285    2.3237   -0.1329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0576    4.9513    1.5219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7682    5.2994   -6.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7527    4.4175   -5.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5454    5.2874   -5.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5167    3.1379    3.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7682    2.6706    1.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5211    3.5264   -3.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3034    4.3985   -3.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2908    4.2163    3.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7946    3.2799   -0.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7198    0.1483   -0.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0047   -0.2297   -0.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4017    0.8094   -2.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6264    1.8927   -3.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4197    1.4438    1.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201    2.5319    0.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1185    3.5379   -1.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1590    6.4205    1.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2344    7.4821    1.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5346    7.5037    2.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5932    6.1983    3.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2005    5.1309    3.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    2.5998   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4147    1.6439   -2.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6653    4.9072   -5.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    5.7316   -4.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014    3.5811   -5.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3722    5.0598    0.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3840    4.7583    1.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7317    4.9377   -1.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0696    4.5464    0.9482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7434    4.6361   -0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3626    3.4503    4.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3068    3.0716    2.6508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6792    0.9593   -2.1229 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8285    2.3237   -0.1329 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9343    6.7645   -4.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.3959    5.2250    0.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8154    5.3843   -1.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    5.8795   -2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    2.0449   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6446    4.6900    2.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4848    5.0076   -2.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7198    0.1483   -0.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0047   -0.2297   -0.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4017    0.8094   -2.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6264    1.8927   -3.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4197    1.4438    1.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201    2.5319    0.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1185    3.5379   -1.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4307    3.9276    4.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1937    4.1375    4.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5338    2.5648    4.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6653    4.9072   -5.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    5.7316   -4.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014    3.5811   -5.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6128    3.9755    1.8444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6740    3.3888    0.5805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606    5.2299   -3.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    3.0794   -4.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4913    4.7174    2.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6137    3.5437   -0.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4310    4.8723    1.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4921    4.2855    0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5674    7.0535    2.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4670    6.2647    3.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    2.5998   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7699    0.9476   -0.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6653    4.9072   -5.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    5.7316   -4.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014    3.5811   -5.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3734    5.0462    0.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1178    4.5241   -0.8376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606    5.2299   -3.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    3.0794   -4.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3140    5.3633    1.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8028    4.3191   -1.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9991    5.1582    0.8629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7434    4.6361   -0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6836    2.0148   -2.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2303    3.7882   -1.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5550    1.0216   -2.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8702    7.2095    2.9247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1926    6.5363    2.6254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5464    3.1692   -1.5639 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7126    1.6527   -2.3955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9733    5.4708    1.7030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711    5.2984   -6.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    6.7645   -4.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686    2.9393   -6.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3975    5.2061    0.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9424    4.2772   -1.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    5.8795   -2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    2.0449   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5199    5.7699    2.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6108    3.9105   -2.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6527    1.5345   -2.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6655    2.3588   -3.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1636    4.1999   -2.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1307    4.6263   -1.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6238    0.1943   -2.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6036    0.5938   -1.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8386    2.3830   -0.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1643    6.5026    3.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4303    7.6201    2.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0116    8.0485    3.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8939    7.2487    2.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6303    6.1260    3.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    2.5998   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6364    2.8540   -0.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6653    4.9072   -5.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    5.7316   -4.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014    3.5811   -5.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5833    3.9968    1.8823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2743    4.1465    2.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606    5.2299   -3.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    3.0794   -4.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8468    3.9913    0.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2287    4.2909    1.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8012    4.1357   -0.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4921    4.2855    0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3945    2.4368    0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8900    1.8380   -0.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3656    3.3453   -1.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0262    3.3321   -2.8637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6865    2.9581   -2.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4569    1.3260   -0.0087 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0426    3.8357   -1.2833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0716    4.1300   -1.7345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711    5.2984   -6.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    6.7645   -4.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686    2.9393   -6.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3976    3.8841    2.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0693    4.1508    3.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    5.8795   -2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    2.0449   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8688    3.8741    0.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2116    4.4088    1.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4046    2.0435    0.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1219    3.0018    1.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2452    2.3772    0.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5703    0.9950   -0.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0172    4.2098   -0.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7205    2.8275   -1.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5680    2.2034   -2.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6869    3.7586   -2.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8990    4.0608   -3.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5121    2.4537   -3.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0306    2.5322   -3.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8155    2.2306   -1.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    2.5998   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7565    0.7610   -0.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6653    4.9072   -5.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    5.7316   -4.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014    3.5811   -5.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5833    3.9968    1.8823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2743    4.1465    2.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606    5.2299   -3.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    3.0794   -4.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8468    3.9913    0.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2287    4.2909    1.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8012    4.1357   -0.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4921    4.2855    0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6836    2.0148   -2.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2303    3.7882   -1.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5550    1.0216   -2.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5601    3.3486   -3.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6865    2.9581   -2.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5464    3.1692   -1.5639 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7126    1.6527   -2.3955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0716    4.1300   -1.7345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711    5.2984   -6.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    6.7645   -4.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686    2.9393   -6.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3976    3.8841    2.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0693    4.1508    3.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    5.8795   -2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    2.0449   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8688    3.8741    0.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2116    4.4088    1.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6527    1.5345   -2.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6655    2.3588   -3.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1636    4.1999   -2.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1307    4.6263   -1.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6238    0.1943   -2.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6036    0.5938   -1.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8386    2.3830   -0.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3448    4.0434   -3.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9621    3.8208   -4.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0280    2.4637   -3.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9039    2.2632   -2.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2857    2.4873   -1.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    2.5998   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6364    2.8540   -0.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6653    4.9072   -5.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    5.7316   -4.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014    3.5811   -5.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3642    5.0820    0.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6670    6.0874   -0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606    5.2299   -3.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    3.0794   -4.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7511    3.8538    0.6878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3566    5.8644   -0.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4407    3.6308    0.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7434    4.6361   -0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7518    0.7882   -0.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7958    1.3251   -2.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6396    2.2210    0.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4926    0.7430    2.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7296    2.0331    1.8765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5098    0.7394   -1.7204 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6469    2.7585   -0.0834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8534    2.4266    0.5113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711    5.2984   -6.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    6.7645   -4.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686    2.9393   -6.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3847    5.2558    0.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1444    7.0435   -0.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    5.8795   -2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    2.0449   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2997    3.0748    1.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8198    6.6512   -1.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7471    0.3878   -0.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0216    0.1478    0.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5809    0.6998   -1.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9442    1.3142   -3.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7538    2.2422    1.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4181    2.8648   -0.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1216    3.3938   -1.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5535    0.8746    1.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0892   -0.0531    1.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3957    0.4037    3.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6694    1.8945    2.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1344    2.8275    2.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    2.5998   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2351    1.2778   -2.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6641    4.9092   -5.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7799    4.4133   -5.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4145    4.9024   -5.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1656    6.3062   -0.9677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0804    4.9420   -0.6897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6462    3.9106   -3.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2808    4.3997   -3.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0050    7.0446   -1.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8347    4.3162   -0.6435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7593    6.4187   -1.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6741    5.0545   -0.8753 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7322    0.5625   -0.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6178    1.5685   -2.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4461    1.7604    0.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4283    8.5009   -2.9482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7542    8.2715   -2.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6792    0.9593   -2.1229 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8285    2.3237   -0.1329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6333    7.1510   -1.3804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7682    5.2994   -6.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7527    4.4175   -5.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5454    5.2874   -5.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1358    6.7936   -1.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9838    4.3673   -0.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5211    3.5264   -3.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3034    4.3985   -3.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0783    8.1070   -1.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7753    3.2535   -0.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7198    0.1483   -0.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0047   -0.2297   -0.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4017    0.8094   -2.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6264    1.8927   -3.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4197    1.4438    1.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201    2.5319    0.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1185    3.5379   -1.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6384    8.7091   -2.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1440    7.6230   -3.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4981    9.3429   -3.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5397    8.0639   -2.9871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0363    9.1493   -1.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    2.5998   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4147    1.6439   -2.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6653    4.9072   -5.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    5.7316   -4.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014    3.5811   -5.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3639    5.0337    0.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7289    3.8140    0.6991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606    5.2299   -3.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    3.0794   -4.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6887    6.0547   -0.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4187    3.6152    0.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3785    5.8559   -0.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7434    4.6361   -0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8337    2.4397   -2.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1686    3.8493   -1.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7634    1.3809   -2.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6325    8.8039   -2.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5292    7.7586   -2.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4960    3.2523   -1.0847 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5152    1.9954   -2.6562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7295    6.8611   -1.2899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711    5.2984   -6.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    6.7645   -4.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686    2.9393   -6.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3844    5.1884    0.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2545    3.0193    1.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    5.8795   -2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    2.0449   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1892    7.0025   -0.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9293    2.6632    0.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8079    1.9641   -2.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9209    3.0913   -3.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1991    4.5553   -2.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0832    4.4228   -0.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9859    0.8213   -3.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7171    0.6608   -1.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9405    2.0805   -0.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1038    9.3766   -1.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8964    8.3343   -3.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2180    9.4948   -3.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0550    7.1895   -2.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2635    8.2294   -1.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    2.5998   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4873    2.6538   -0.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6653    4.9072   -5.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    5.7316   -4.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014    3.5811   -5.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3639    5.0337    0.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7289    3.8140    0.6991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606    5.2299   -3.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    3.0794   -4.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6887    6.0547   -0.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4187    3.6152    0.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3785    5.8559   -0.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7434    4.6361   -0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7856    0.4845   -1.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4107    1.9289   -2.6986 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2963    1.3310   -0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6325    8.8039   -2.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5292    7.7586   -2.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8805    1.2999   -2.4103 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9680    1.9203   -0.3385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7295    6.8611   -1.2899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711    5.2984   -6.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    6.7645   -4.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686    2.9393   -6.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3844    5.1884    0.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2545    3.0193    1.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    5.8795   -2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    2.0449   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1892    7.0025   -0.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9293    2.6632    0.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7657    0.0543   -0.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0958   -0.3485   -1.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1413    1.1463   -2.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3121    2.5637   -3.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1622    0.7018    0.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0137    2.1191    0.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1685    3.5711   -1.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1038    9.3766   -1.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8964    8.3343   -3.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2180    9.4948   -3.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0550    7.1895   -2.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2635    8.2294   -1.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    2.5998   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5773    2.0306   -2.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6653    4.9072   -5.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    5.7316   -4.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014    3.5811   -5.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6177    4.0022    1.8430 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0606    5.2299   -3.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    3.0794   -4.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3488    3.5386    2.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7610    4.7492   -0.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2861    3.6802    1.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4921    4.2855    0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8337    2.4397   -2.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1686    3.8493   -1.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7634    1.3809   -2.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6333    4.9940    2.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4570    3.7896    2.8142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4960    3.2523   -1.0847 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5152    1.9954   -2.6562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0519    3.2222    1.6488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711    5.2984   -6.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    6.7645   -4.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686    2.9393   -6.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4454    3.8921    2.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8115    4.9685    0.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    5.8795   -2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    2.0449   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1949    3.0680    3.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9288    5.2202   -1.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8079    1.9641   -2.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9209    3.0913   -3.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1991    4.5553   -2.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0832    4.4228   -0.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9859    0.8213   -3.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7171    0.6608   -1.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9405    2.0805   -0.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1621    4.7081    1.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2642    5.7506    1.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1823    5.4650    3.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2507    4.0824    3.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    3.0343    3.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    2.5998   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4873    2.6538   -0.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6653    4.9072   -5.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    5.7316   -4.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014    3.5811   -5.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3734    5.0462    0.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1178    4.5241   -0.8376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606    5.2299   -3.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    3.0794   -4.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3140    5.3633    1.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8028    4.3191   -1.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9991    5.1582    0.8629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7434    4.6361   -0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7322    0.5625   -0.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6178    1.5685   -2.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4461    1.7604    0.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1314    3.5139    2.7958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9306    4.7897    2.9554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6792    0.9593   -2.1229 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8285    2.3237   -0.1329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9733    5.4708    1.7030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711    5.2984   -6.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    6.7645   -4.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686    2.9393   -6.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3975    5.2061    0.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9424    4.2772   -1.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    5.8795   -2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    2.0449   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5199    5.7699    2.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6108    3.9105   -2.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7198    0.1483   -0.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0047   -0.2297   -0.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4017    0.8094   -2.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6264    1.8927   -3.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4197    1.4438    1.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201    2.5319    0.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1185    3.5379   -1.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6653    4.9072   -5.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    5.7316   -4.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014    3.5811   -5.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0462    3.4306    2.8848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7935    4.0380    2.7987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606    5.2299   -3.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    3.0794   -4.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7696    3.1562    1.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2642    4.3710    1.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2402    3.4892    0.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9875    4.0966    0.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4917    1.5624   -2.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2187    3.5764   -2.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3771    0.7827   -1.8026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9590    1.5117   -1.9978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8300    2.0901   -0.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5242    2.9402   -1.9954 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8821    1.4223   -2.0178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9570    3.2171   -0.6487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711    5.2984   -6.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    6.7645   -4.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686    2.9393   -6.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4584    3.1711    3.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2305    4.2517    3.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    5.8795   -2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    2.0449   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7449    2.6827    1.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2885    4.8455    1.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4580    1.0831   -2.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3355    1.5727   -3.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0205    3.6628   -3.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2499    4.5927   -1.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3137   -0.2256   -2.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5561    0.6806   -0.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7030    2.7139   -0.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3757    2.2491   -2.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9828    1.1872   -2.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6067    0.6287   -1.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4126    1.3476    0.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8060    2.4145   -0.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    2.5998   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7419    2.9288   -0.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6653    4.9072   -5.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    5.7316   -4.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014    3.5811   -5.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1937    3.4702    3.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1424    2.8446    2.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606    5.2299   -3.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    3.0794   -4.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3305    4.4208    2.6663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2280    3.1695    1.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4161    4.7457    1.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3649    4.1201    0.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6836    2.0148   -2.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2303    3.7882   -1.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5550    1.0216   -2.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2282    7.9911    0.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6182    6.9857    1.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5464    3.1692   -1.5639 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7126    1.6527   -2.3955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5667    5.6749    0.7920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711    5.2984   -6.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    6.7645   -4.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686    2.9393   -6.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1272    3.2173    4.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8143    2.1045    2.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    5.8795   -2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    2.0449   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5938    4.9047    3.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9682    2.6771    0.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6527    1.5345   -2.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6655    2.3588   -3.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1636    4.1999   -2.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1307    4.6263   -1.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6238    0.1943   -2.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6036    0.5938   -1.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8386    2.3830   -0.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7876    7.8048   -0.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9181    7.9428   -0.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2815    9.0108    0.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6351    7.1776    1.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0725    7.0347    2.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    2.5998   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6364    2.8540   -0.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
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 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6653    4.9072   -5.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    5.7316   -4.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014    3.5811   -5.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5833    3.9968    1.8823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2743    4.1465    2.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606    5.2299   -3.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    3.0794   -4.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8468    3.9913    0.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2287    4.2909    1.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8012    4.1357   -0.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4921    4.2855    0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7322    0.5625   -0.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0262    3.3321   -2.8637 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.8285    2.3237   -0.1329 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
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  9 32  1  0  0  0  0
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 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6653    4.9072   -5.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    5.7316   -4.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014    3.5811   -5.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3734    5.0462    0.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1178    4.5241   -0.8376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606    5.2299   -3.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    3.0794   -4.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3140    5.3633    1.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8028    4.3191   -1.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9991    5.1582    0.8629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7434    4.6361   -0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7322    0.5625   -0.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6178    1.5685   -2.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4461    1.7604    0.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9969    5.8084    4.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9306    4.7897    2.9554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6792    0.9593   -2.1229 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8285    2.3237   -0.1329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9733    5.4708    1.7030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711    5.2984   -6.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    6.7645   -4.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686    2.9393   -6.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3975    5.2061    0.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9424    4.2772   -1.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    5.8795   -2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    2.0449   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5199    5.7699    2.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6108    3.9105   -2.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7198    0.1483   -0.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0047   -0.2297   -0.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4017    0.8094   -2.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6264    1.8927   -3.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4197    1.4438    1.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201    2.5319    0.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1185    3.5379   -1.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1505    6.4989    4.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9267    6.3839    4.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9895    5.3114    5.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7798    4.1022    3.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0007    4.2161    3.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    2.5998   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4147    1.6439   -2.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6653    4.9072   -5.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    5.7316   -4.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014    3.5811   -5.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0462    3.4306    2.8848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7935    4.0380    2.7987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606    5.2299   -3.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    3.0794   -4.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7696    3.1562    1.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2642    4.3710    1.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2402    3.4892    0.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9875    4.0966    0.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3945    2.4368    0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8900    1.8380   -0.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3656    3.3453   -1.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5393    4.0697   -2.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2384    3.8323   -0.7659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4569    1.3260   -0.0087 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0426    3.8357   -1.2833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9570    3.2171   -0.6487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711    5.2984   -6.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    6.7645   -4.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686    2.9393   -6.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4584    3.1711    3.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2305    4.2517    3.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    5.8795   -2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    2.0449   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7449    2.6827    1.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2885    4.8455    1.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4046    2.0435    0.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1219    3.0018    1.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2452    2.3772    0.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5703    0.9950   -0.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0172    4.2098   -0.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7205    2.8275   -1.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5680    2.2034   -2.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7927    4.7302   -2.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5511    3.1231   -2.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5296    4.5211   -2.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9887    3.1711   -0.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2262    4.7792   -0.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    2.5998   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7565    0.7610   -0.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6653    4.9072   -5.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    5.7316   -4.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014    3.5811   -5.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0422    3.4173    2.8829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6609    3.4259    2.6891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606    5.2299   -3.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    3.0794   -4.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8962    3.7483    1.8308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1336    3.7656    1.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3688    4.0880    0.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9875    4.0966    0.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7856    0.4845   -1.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4107    1.9289   -2.6986 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2963    1.3310   -0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3448    6.1912   -1.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0762    5.5278   -0.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8805    1.2999   -2.4103 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9680    1.9203   -0.3385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2133    4.4104   -0.4341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711    5.2984   -6.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    6.7645   -4.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686    2.9393   -6.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4528    3.1526    3.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9961    3.1684    3.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    5.8795   -2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    2.0449   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9713    3.7394    1.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0566    3.7720    1.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7657    0.0543   -0.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0958   -0.3485   -1.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1413    1.1463   -2.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3121    2.5637   -3.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1622    0.7018    0.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0137    2.1191    0.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1685    3.5711   -1.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4151    6.5458   -2.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8296    5.4913   -2.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0250    7.0407   -1.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0100    5.1755    0.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5911    6.2282    0.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    2.5998   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5773    2.0306   -2.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6641    4.9092   -5.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7799    4.4133   -5.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4145    4.9024   -5.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1656    6.3062   -0.9677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0804    4.9420   -0.6897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6462    3.9106   -3.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2808    4.3997   -3.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0050    7.0446   -1.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8347    4.3162   -0.6435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7593    6.4187   -1.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6741    5.0545   -0.8753 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7322    0.5625   -0.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6178    1.5685   -2.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4461    1.7604    0.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8849    8.4391   -0.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3807    8.2421   -0.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6792    0.9593   -2.1229 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8285    2.3237   -0.1329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6333    7.1510   -1.3804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7682    5.2994   -6.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7527    4.4175   -5.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5454    5.2874   -5.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1358    6.7936   -1.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9838    4.3673   -0.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5211    3.5264   -3.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3034    4.3985   -3.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0783    8.1070   -1.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7753    3.2535   -0.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7198    0.1483   -0.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0047   -0.2297   -0.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4017    0.8094   -2.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6264    1.8927   -3.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4197    1.4438    1.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201    2.5319    0.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1185    3.5379   -1.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4060    7.5437    0.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4425    8.6654   -1.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6610    9.2873    0.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8535    9.1412   -0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8210    8.0152    0.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    2.5998   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4147    1.6439   -2.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6653    4.9072   -5.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    5.7316   -4.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014    3.5811   -5.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3722    5.0598    0.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0461    5.1496   -0.9260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606    5.2299   -3.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    3.0794   -4.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3840    4.7583    1.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7317    4.9377   -1.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0696    4.5464    0.9482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7434    4.6361   -0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6836    2.0148   -2.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2303    3.7882   -1.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5550    1.0216   -2.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3626    3.4503    4.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3068    3.0716    2.6508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5464    3.1692   -1.5639 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7126    1.6527   -2.3955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1139    4.2514    1.8730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711    5.2984   -6.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    6.7645   -4.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686    2.9393   -6.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3959    5.2250    0.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8154    5.3843   -1.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    5.8795   -2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    2.0449   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6446    4.6900    2.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4848    5.0076   -2.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6527    1.5345   -2.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6655    2.3588   -3.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1636    4.1999   -2.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1307    4.6263   -1.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6238    0.1943   -2.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6036    0.5938   -1.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8386    2.3830   -0.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4307    3.9276    4.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1937    4.1375    4.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5338    2.5648    4.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2418    2.5947    2.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4754    2.3856    2.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    2.5998   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6364    2.8540   -0.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6653    4.9072   -5.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    5.7316   -4.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014    3.5811   -5.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6177    4.0022    1.8430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8238    4.6076    0.6034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606    5.2299   -3.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    3.0794   -4.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3488    3.5386    2.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7610    4.7492   -0.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2861    3.6802    1.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4921    4.2855    0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7856    0.4845   -1.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4107    1.9289   -2.6986 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2963    1.3310   -0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2143    2.6919    3.8281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4570    3.7896    2.8142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8805    1.2999   -2.4103 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9680    1.9203   -0.3385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0519    3.2222    1.6488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711    5.2984   -6.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    6.7645   -4.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686    2.9393   -6.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4454    3.8921    2.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8115    4.9685    0.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    5.8795   -2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    2.0449   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1949    3.0680    3.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9288    5.2202   -1.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7657    0.0543   -0.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0958   -0.3485   -1.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1413    1.1463   -2.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3121    2.5637   -3.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1622    0.7018    0.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0137    2.1191    0.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1685    3.5711   -1.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1535    2.2108    4.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5381    1.9330    3.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7356    3.0955    4.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5138    4.2666    2.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1334    4.5466    3.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    2.5998   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5773    2.0306   -2.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.9737   -2.6308    0.9190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4030   -1.7078    1.8727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6980   -3.1871    1.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5307   -3.4278    8.7158 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2009   -2.2605    8.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5564   -1.3412    2.9189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8514   -2.8205    2.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4778   -3.8428    7.7795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0145   -1.5082    7.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2806   -1.8975    3.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6932   -3.0906    6.6248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9616   -1.9233    6.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2655   -0.9738    3.9946 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3967   -0.5205    2.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3722   -0.7693    5.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5066   -0.2944    3.7937 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8414   -4.0792    5.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9673   -3.6231    6.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3635   -1.5008    4.1436 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4787   -1.4618    2.8616 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2974    0.1228    4.9140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6217   -3.5059    5.7187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1646   -1.1760    5.2781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6335   -2.9172    0.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3967   -1.2754    1.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3638   -3.9066    0.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3628   -4.0137    9.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9381   -1.9374    9.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8993   -0.6211    3.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1409   -3.2590    2.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0443   -4.7533    7.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5577   -0.5991    7.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7545   -0.0320    3.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0566   -1.6990    4.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8047   -0.9126    1.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8307    0.4326    2.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9329   -1.7277    5.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9392   -0.3840    6.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2036    0.5662    3.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8140   -3.3578    4.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5101   -5.0535    4.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8787   -4.2006    5.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9991   -4.3490    6.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2992   -2.6492    6.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2875   -2.3340    4.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0845   -1.5332    2.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6653    4.9072   -5.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    5.7316   -4.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014    3.5811   -5.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0462    3.4306    2.8848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7935    4.0380    2.7987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606    5.2299   -3.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    3.0794   -4.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7696    3.1562    1.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2642    4.3710    1.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2402    3.4892    0.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9875    4.0966    0.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3945    2.4368    0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8900    1.8380   -0.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3656    3.3453   -1.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9590    1.5117   -1.9978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8300    2.0901   -0.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4569    1.3260   -0.0087 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0426    3.8357   -1.2833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9570    3.2171   -0.6487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711    5.2984   -6.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    6.7645   -4.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686    2.9393   -6.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4584    3.1711    3.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2305    4.2517    3.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    5.8795   -2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    2.0449   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7449    2.6827    1.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2885    4.8455    1.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4046    2.0435    0.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1219    3.0018    1.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2452    2.3772    0.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5703    0.9950   -0.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0172    4.2098   -0.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7205    2.8275   -1.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5680    2.2034   -2.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3757    2.2491   -2.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9828    1.1872   -2.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6067    0.6287   -1.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4126    1.3476    0.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8060    2.4145   -0.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    2.5998   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7565    0.7610   -0.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6653    4.9072   -5.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    5.7316   -4.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014    3.5811   -5.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3722    5.0598    0.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0461    5.1496   -0.9260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606    5.2299   -3.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    3.0794   -4.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3840    4.7583    1.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7317    4.9377   -1.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0696    4.5464    0.9482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7434    4.6361   -0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6836    2.0148   -2.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2303    3.7882   -1.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5550    1.0216   -2.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9748    5.7288    3.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0114    5.1505    1.9751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5464    3.1692   -1.5639 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7126    1.6527   -2.3955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1139    4.2514    1.8730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711    5.2984   -6.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    6.7645   -4.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686    2.9393   -6.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3959    5.2250    0.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8154    5.3843   -1.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    5.8795   -2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    2.0449   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6446    4.6900    2.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4848    5.0076   -2.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6527    1.5345   -2.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6655    2.3588   -3.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1636    4.1999   -2.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1307    4.6263   -1.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6238    0.1943   -2.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6036    0.5938   -1.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8386    2.3830   -0.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8945    6.2782    3.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8518    4.9342    4.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1225    6.4068    3.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0887    4.6024    1.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1351    5.9456    1.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    2.5998   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6364    2.8540   -0.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6653    4.9072   -5.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    5.7316   -4.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014    3.5811   -5.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1937    3.4702    3.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1424    2.8446    2.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606    5.2299   -3.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    3.0794   -4.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3305    4.4208    2.6663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2280    3.1695    1.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4161    4.7457    1.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3649    4.1201    0.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7856    0.4845   -1.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4107    1.9289   -2.6986 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2963    1.3310   -0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5325    6.0299   -0.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8296    5.3974    0.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8805    1.2999   -2.4103 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9680    1.9203   -0.3385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5667    5.6749    0.7920 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3686    2.9393   -6.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1272    3.2173    4.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8143    2.1045    2.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    5.8795   -2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5938    4.9047    3.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9682    2.6771    0.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7657    0.0543   -0.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0958   -0.3485   -1.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1413    1.1463   -2.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3121    2.5637   -3.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0137    2.1191    0.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1685    3.5711   -1.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6118    5.8526   -0.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    5.8080    1.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9743    4.3129    0.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    2.5998   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5773    2.0306   -2.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6641    4.9092   -5.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7799    4.4133   -5.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4145    4.9024   -5.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1656    6.3062   -0.9677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0804    4.9420   -0.6897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6462    3.9106   -3.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2808    4.3997   -3.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0050    7.0446   -1.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8347    4.3162   -0.6435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7593    6.4187   -1.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6741    5.0545   -0.8753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3945    2.4368    0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8900    1.8380   -0.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3656    3.3453   -1.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4283    8.5009   -2.9482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7542    8.2715   -2.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4569    1.3260   -0.0087 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0426    3.8357   -1.2833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6333    7.1510   -1.3804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7682    5.2994   -6.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7527    4.4175   -5.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5454    5.2874   -5.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1358    6.7936   -1.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9838    4.3673   -0.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5211    3.5264   -3.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3034    4.3985   -3.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0783    8.1070   -1.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7753    3.2535   -0.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4046    2.0435    0.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1219    3.0018    1.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2452    2.3772    0.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5703    0.9950   -0.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0172    4.2098   -0.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7205    2.8275   -1.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5680    2.2034   -2.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6384    8.7091   -2.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1440    7.6230   -3.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4981    9.3429   -3.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5397    8.0639   -2.9871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0363    9.1493   -1.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    2.5998   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7565    0.7610   -0.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6653    4.9072   -5.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    5.7316   -4.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014    3.5811   -5.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3689    5.0730    0.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8811    5.7218   -0.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606    5.2299   -3.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    3.0794   -4.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5440    4.2057    1.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5684    5.5034   -1.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2313    3.9873    0.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7434    4.6361   -0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7703    3.0104   -0.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5551    2.7147   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4086    3.0535   -2.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3615    1.2095    2.8548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8738    1.7846    1.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7993    2.1988    0.2121 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0883    3.5707   -2.1768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4360    3.1371    1.4368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711    5.2984   -6.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    6.7645   -4.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686    2.9393   -6.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3912    5.2432    0.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5233    6.3968   -1.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    5.8795   -2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    2.0449   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9300    3.7035    2.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1953    6.0107   -2.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7730    2.5909   -0.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7815    4.0241   -0.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6271    3.7162    0.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2713    2.0746    0.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0977    3.7163   -2.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4771    2.0621   -2.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8524    1.7473   -1.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2685    1.2262    2.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7481    1.7788    3.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7026    0.1766    2.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9675    1.7649    1.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4860    1.2152    0.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    2.5998   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8441    1.2389   -0.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6653    4.9072   -5.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    5.7316   -4.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014    3.5811   -5.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5832    3.9829    1.8802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3053    3.5264    2.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606    5.2299   -3.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    3.0794   -4.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8156    4.5906    0.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2598    3.6778    1.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7700    4.7419   -0.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4921    4.2855    0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7856    0.4845   -1.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4107    1.9289   -2.6986 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2963    1.3310   -0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4840    7.5531   -0.7242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4931    6.6796   -1.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8805    1.2999   -2.4103 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9680    1.9203   -0.3385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0096    5.3381   -1.4657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711    5.2984   -6.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    6.7645   -4.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686    2.9393   -6.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3975    3.8648    2.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1244    3.0534    3.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    5.8795   -2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    2.0449   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8135    4.9438    0.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2664    3.3215    1.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7657    0.0543   -0.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0958   -0.3485   -1.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1413    1.1463   -2.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3121    2.5637   -3.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1622    0.7018    0.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0137    2.1191    0.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1685    3.5711   -1.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3345    7.2152    0.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5211    7.5359   -1.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8187    8.5957   -0.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6379    7.0230   -2.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4543    6.6973   -0.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    2.5998   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5773    2.0306   -2.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.9737   -2.6308    0.9190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4030   -1.7078    1.8727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6980   -3.1871    1.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5275   -1.9034    9.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3438   -2.9505    8.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5564   -1.3412    2.9189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8514   -2.8205    2.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1427   -0.6081    8.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2245   -2.7022    6.8535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2806   -1.8975    3.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4257   -0.3599    7.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6093   -1.4069    6.5072 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2655   -0.9738    3.9946 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3967   -0.5205    2.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3722   -0.7693    5.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5066   -0.2944    3.7937 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0366    3.1503    6.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0489    1.9739    7.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3635   -1.5008    4.1436 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4787   -1.4618    2.8616 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2974    0.1228    4.9140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7962    0.9097    7.0838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1646   -1.1760    5.2781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6335   -2.9172    0.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3967   -1.2754    1.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3638   -3.9066    0.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9699   -2.0969    9.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6434   -3.9588    8.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8993   -0.6211    3.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1409   -3.2590    2.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2883    0.2031    9.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3632   -3.5221    6.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7545   -0.0320    3.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0566   -1.6990    4.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8047   -0.9126    1.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8307    0.4326    2.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9329   -1.7277    5.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9392   -0.3840    6.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2036    0.5662    3.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4305    2.8779    5.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0557    3.5004    6.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5118    3.9928    7.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5173    2.2532    8.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    1.6250    7.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2875   -2.3340    4.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0845   -1.5332    2.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.9737   -2.6308    0.9190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4030   -1.7078    1.8727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6980   -3.1871    1.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0742   -4.3079    7.8575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4694   -4.3629    6.5209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5564   -1.3412    2.9189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8514   -2.8205    2.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3722   -3.2000    8.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1626   -3.3099    5.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2806   -1.8975    3.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0654   -2.1470    7.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4606   -2.2020    6.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2655   -0.9738    3.9946 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3967   -0.5205    2.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3722   -0.7693    5.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5066   -0.2944    3.7937 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5367    1.1088    8.9233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9805   -0.3360    9.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3635   -1.5008    4.1436 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4787   -1.4618    2.8616 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2974    0.1228    4.9140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3783   -1.0711    7.9459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1646   -1.1760    5.2781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6335   -2.9172    0.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3967   -1.2754    1.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3638   -3.9066    0.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3133   -5.1279    8.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0158   -5.2254    6.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8993   -0.6211    3.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1409   -3.2590    2.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0673   -3.1633    9.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4720   -3.3599    4.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7545   -0.0320    3.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0566   -1.6990    4.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8047   -0.9126    1.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8307    0.4326    2.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9329   -1.7277    5.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9392   -0.3840    6.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2036    0.5662    3.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5500    1.1893    9.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8448    1.5511    7.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0031    1.7035    9.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0682   -0.4094    8.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6712   -0.7766    9.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2875   -2.3340    4.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0845   -1.5332    2.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6641    4.9092   -5.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7799    4.4133   -5.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4145    4.9024   -5.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6175    3.9883    1.8409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8547    3.9875    0.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6462    3.9106   -3.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2808    4.3997   -3.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3176    4.1378    2.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7921    4.1361   -0.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2549    4.2864    1.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4921    4.2855    0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7322    0.5625   -0.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6178    1.5685   -2.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4461    1.7604    0.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5153    5.7709    3.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8508    5.0603    3.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6792    0.9593   -2.1229 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8285    2.3237   -0.1329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9899    4.4303    1.9176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7682    5.2994   -6.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7527    4.4175   -5.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5454    5.2874   -5.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4452    3.8728    2.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8666    3.8711    0.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5211    3.5264   -3.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3034    4.3985   -3.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1396    4.1377    3.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9836    4.1329   -1.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7198    0.1483   -0.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0047   -0.2297   -0.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4017    0.8094   -2.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6264    1.8927   -3.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4197    1.4438    1.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201    2.5319    0.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1185    3.5379   -1.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3086    5.0638    3.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4525    6.5357    2.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3907    6.2845    4.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6704    5.7730    3.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9115    4.2959    3.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    2.5998   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4147    1.6439   -2.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6653    4.9072   -5.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    5.7316   -4.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014    3.5811   -5.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1565    3.5093    3.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3042    4.4553    2.6485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606    5.2299   -3.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    3.0794   -4.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1129    2.8685    2.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4084    4.7607    1.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2171    3.1739    1.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3649    4.1201    0.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6836    2.0148   -2.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2303    3.7882   -1.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5550    1.0216   -2.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9400    0.4426   -0.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5183    1.2182    0.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5464    3.1692   -1.5639 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7126    1.6527   -2.3955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1560    2.5422    0.3149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711    5.2984   -6.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    6.7645   -4.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686    2.9393   -6.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0752    3.2713    4.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5597    4.9541    3.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    5.8795   -2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    2.0449   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7737    2.1323    2.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7425    5.4999    0.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6527    1.5345   -2.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6655    2.3588   -3.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1636    4.1999   -2.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1307    4.6263   -1.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6238    0.1943   -2.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6036    0.5938   -1.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8386    2.3830   -0.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8015    0.9133   -1.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1183    0.3866   -1.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2022   -0.5872   -0.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6564    0.7422    1.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3407    1.2740    1.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    2.5998   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6364    2.8540   -0.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6653    4.9072   -5.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    5.7316   -4.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014    3.5811   -5.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1565    3.5093    3.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3042    4.4553    2.6485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606    5.2299   -3.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    3.0794   -4.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1129    2.8685    2.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4084    4.7607    1.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2171    3.1739    1.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3649    4.1201    0.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6836    2.0148   -2.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2303    3.7882   -1.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5550    1.0216   -2.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3916    2.6398   -0.5367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5194    2.7102    0.6986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5464    3.1692   -1.5639 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7126    1.6527   -2.3955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1560    2.5422    0.3149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711    5.2984   -6.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    6.7645   -4.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686    2.9393   -6.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0752    3.2713    4.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5597    4.9541    3.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    5.8795   -2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    2.0449   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7737    2.1323    2.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7425    5.4999    0.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6527    1.5345   -2.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6655    2.3588   -3.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1636    4.1999   -2.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1307    4.6263   -1.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6238    0.1943   -2.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6036    0.5938   -1.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8386    2.3830   -0.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1287    3.4299   -1.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2817    1.6695   -1.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4485    2.7426   -0.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7874    1.9174    1.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6297    3.6805    1.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    2.5998   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6364    2.8540   -0.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.9737   -2.6308    0.9190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4030   -1.7078    1.8727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6980   -3.1871    1.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0377   -4.2958    7.8846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7124   -3.9353    7.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5564   -1.3412    2.9189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8514   -2.8205    2.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0745   -3.6095    7.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4238   -2.8884    6.7661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2806   -1.8975    3.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7859   -2.5626    6.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4606   -2.2020    6.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2655   -0.9738    3.9946 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3967   -0.5205    2.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3722   -0.7693    5.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5066   -0.2944    3.7937 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2951   -0.0278    5.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7519   -1.2451    6.6115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3635   -1.5008    4.1436 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4787   -1.4618    2.8616 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2974    0.1228    4.9140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8073   -1.8993    5.7665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1646   -1.1760    5.2781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6335   -2.9172    0.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3967   -1.2754    1.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3638   -3.9066    0.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2625   -5.1113    8.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0946   -4.4695    8.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8993   -0.6211    3.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1409   -3.2590    2.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1049   -3.8954    7.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6107   -2.6116    6.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7545   -0.0320    3.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0566   -1.6990    4.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8047   -0.9126    1.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8307    0.4326    2.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9329   -1.7277    5.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9392   -0.3840    6.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2036    0.5662    3.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4924    0.6761    5.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7956   -0.3189    4.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0419    0.4826    6.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5597   -1.9450    6.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2514   -0.9524    7.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2875   -2.3340    4.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0845   -1.5332    2.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6653    4.9072   -5.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    5.7316   -4.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014    3.5811   -5.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1937    3.4702    3.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1424    2.8446    2.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606    5.2299   -3.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    3.0794   -4.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3305    4.4208    2.6663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2280    3.1695    1.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4161    4.7457    1.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3649    4.1201    0.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7856    0.4845   -1.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4107    1.9289   -2.6986 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2963    1.3310   -0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2282    7.9911    0.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6182    6.9857    1.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8805    1.2999   -2.4103 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9680    1.9203   -0.3385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5667    5.6749    0.7920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711    5.2984   -6.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    6.7645   -4.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686    2.9393   -6.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1272    3.2173    4.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8143    2.1045    2.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    5.8795   -2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    2.0449   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5938    4.9047    3.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9682    2.6771    0.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7657    0.0543   -0.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0958   -0.3485   -1.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1413    1.1463   -2.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3121    2.5637   -3.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1622    0.7018    0.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0137    2.1191    0.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1685    3.5711   -1.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7876    7.8048   -0.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9181    7.9428   -0.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2815    9.0108    0.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6351    7.1776    1.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0725    7.0347    2.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    2.5998   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5773    2.0306   -2.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6653    4.9072   -5.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    5.7316   -4.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014    3.5811   -5.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3642    5.0820    0.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6670    6.0874   -0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606    5.2299   -3.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    3.0794   -4.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7511    3.8538    0.6878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3566    5.8644   -0.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4407    3.6308    0.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7434    4.6361   -0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6836    2.0148   -2.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2303    3.7882   -1.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5550    1.0216   -2.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0936    1.8086    2.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1409    2.2921    1.7394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5464    3.1692   -1.5639 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7126    1.6527   -2.3955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8534    2.4266    0.5113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711    5.2984   -6.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    6.7645   -4.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686    2.9393   -6.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3847    5.2558    0.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1444    7.0435   -0.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    5.8795   -2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    2.0449   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2997    3.0748    1.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8198    6.6512   -1.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6527    1.5345   -2.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6655    2.3588   -3.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1636    4.1999   -2.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1307    4.6263   -1.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6238    0.1943   -2.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6036    0.5938   -1.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8386    2.3830   -0.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9102    2.5210    2.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5173    0.8358    2.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5676    1.6736    3.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3266    1.5752    1.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7191    3.2645    2.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    2.5998   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6364    2.8540   -0.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6641    4.9092   -5.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7799    4.4133   -5.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4145    4.9024   -5.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3689    5.0730    0.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2313    3.9873    0.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7434    4.6361   -0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
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 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6653    4.9072   -5.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    5.7316   -4.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014    3.5811   -5.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3734    5.0462    0.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1178    4.5241   -0.8376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606    5.2299   -3.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    3.0794   -4.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3140    5.3633    1.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8028    4.3191   -1.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9991    5.1582    0.8629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7434    4.6361   -0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3945    2.4368    0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8900    1.8380   -0.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3656    3.3453   -1.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1314    3.5139    2.7958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9306    4.7897    2.9554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4569    1.3260   -0.0087 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0426    3.8357   -1.2833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9733    5.4708    1.7030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711    5.2984   -6.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    6.7645   -4.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686    2.9393   -6.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3975    5.2061    0.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9424    4.2772   -1.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    5.8795   -2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    2.0449   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5199    5.7699    2.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6108    3.9105   -2.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4046    2.0435    0.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1219    3.0018    1.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2452    2.3772    0.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5703    0.9950   -0.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0172    4.2098   -0.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7205    2.8275   -1.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5680    2.2034   -2.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5928    2.8545    2.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1068    3.7371    2.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0620    2.9804    3.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4638    5.4447    3.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9542    4.5649    3.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    2.5998   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7565    0.7610   -0.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6641    4.9092   -5.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7799    4.4133   -5.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4145    4.9024   -5.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5876    3.9715    1.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5397    3.0512    1.8519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6462    3.9106   -3.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2808    4.3997   -3.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5879    5.0489    0.9870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4920    3.2082    0.9446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5401    5.2058    0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4921    4.2855    0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7322    0.5625   -0.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6178    1.5685   -2.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4461    1.7604    0.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8416    8.5220   -1.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5596    7.5671   -0.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6792    0.9593   -2.1229 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8285    2.3237   -0.1329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5513    6.2628   -0.7796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7682    5.2994   -6.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7527    4.4175   -5.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5454    5.2874   -5.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4037    3.8491    2.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5395    2.2126    2.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5211    3.5264   -3.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3034    4.3985   -3.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4073    5.7622    1.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6779    2.4886    0.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7198    0.1483   -0.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0047   -0.2297   -0.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4017    0.8094   -2.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6264    1.8927   -3.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4197    1.4438    1.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201    2.5319    0.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1185    3.5379   -1.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8033    8.2136   -1.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3424    8.5635   -2.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8527    9.5385   -0.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5974    7.8813   -0.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0575    7.5263    0.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    2.5998   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4147    1.6439   -2.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.9737   -2.6308    0.9190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4030   -1.7078    1.8727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6980   -3.1871    1.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5275   -1.9034    9.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3438   -2.9505    8.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5564   -1.3412    2.9189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8514   -2.8205    2.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1427   -0.6081    8.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2245   -2.7022    6.8535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2806   -1.8975    3.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4257   -0.3599    7.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6093   -1.4069    6.5072 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2655   -0.9738    3.9946 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3967   -0.5205    2.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3722   -0.7693    5.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5066   -0.2944    3.7937 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5670    2.5211    7.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7735    1.5336    7.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3635   -1.5008    4.1436 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4787   -1.4618    2.8616 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2974    0.1228    4.9140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7962    0.9097    7.0838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1646   -1.1760    5.2781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6335   -2.9172    0.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3967   -1.2754    1.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3638   -3.9066    0.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9699   -2.0969    9.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6434   -3.9588    8.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8993   -0.6211    3.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1409   -3.2590    2.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2883    0.2031    9.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3632   -3.5221    6.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7545   -0.0320    3.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0566   -1.6990    4.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8047   -0.9126    1.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8307    0.4326    2.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9329   -1.7277    5.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9392   -0.3840    6.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2036    0.5662    3.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9152    3.2955    6.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0777    2.0113    6.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3422    2.9996    7.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4312    0.7619    8.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2632    2.0447    8.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2875   -2.3340    4.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0845   -1.5332    2.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6653    4.9072   -5.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    5.7316   -4.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014    3.5811   -5.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0390    7.0269   -0.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8005    4.3331   -1.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7934    6.4014   -0.5327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6741    5.0545   -0.8753 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7039    8.5130   -0.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6792    0.9593   -2.1229 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8285    2.3237   -0.1329 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1355    6.7926   -1.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9229    4.3970   -1.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    5.8795   -2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    2.0449   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1387    8.0759   -0.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7149    3.2833   -1.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7198    0.1483   -0.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0047   -0.2297   -0.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4017    0.8094   -2.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6264    1.8927   -3.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4197    1.4438    1.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201    2.5319    0.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1185    3.5379   -1.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
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  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
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 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6653    4.9072   -5.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    5.7316   -4.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014    3.5811   -5.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4913    4.7174    2.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.9737   -2.6308    0.9190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4030   -1.7078    1.8727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6980   -3.1871    1.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0851   -4.3006    7.8625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9250   -4.0088    6.7878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5564   -1.3412    2.9189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8514   -2.8205    2.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9329   -3.5430    8.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6128   -2.9595    5.9235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2806   -1.8975    3.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6206   -2.4938    7.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4606   -2.2020    6.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2655   -0.9738    3.9946 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3967   -0.5205    2.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3722   -0.7693    5.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5066   -0.2944    3.7937 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6735   -0.3115    8.9306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9472   -1.6306    8.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3635   -1.5008    4.1436 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4787   -1.4618    2.8616 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2974    0.1228    4.9140 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5081   -1.7621    7.4240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1646   -1.1760    5.2781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6335   -2.9172    0.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3967   -1.2754    1.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3638   -3.9066    0.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3284   -5.1177    8.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8219   -4.5986    6.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8993   -0.6211    3.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1409   -3.2590    2.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2828   -3.7754    8.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2706   -2.7387    5.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7545   -0.0320    3.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0566   -1.6990    4.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8047   -0.9126    1.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8307    0.4326    2.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9329   -1.7277    5.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9392   -0.3840    6.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2036    0.5662    3.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5467   -0.2668    8.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0089    0.5256    8.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0026   -0.1724    9.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0751   -1.6688    9.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6129   -2.4658    9.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2875   -2.3340    4.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0845   -1.5332    2.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6641    4.9092   -5.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7799    4.4133   -5.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4145    4.9024   -5.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1656    6.3062   -0.9677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0804    4.9420   -0.6897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6462    3.9106   -3.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2808    4.3997   -3.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0050    7.0446   -1.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8347    4.3162   -0.6435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7593    6.4187   -1.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6741    5.0545   -0.8753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3945    2.4368    0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8900    1.8380   -0.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3656    3.3453   -1.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8849    8.4391   -0.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3807    8.2421   -0.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4569    1.3260   -0.0087 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0426    3.8357   -1.2833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6333    7.1510   -1.3804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7682    5.2994   -6.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7527    4.4175   -5.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5454    5.2874   -5.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1358    6.7936   -1.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9838    4.3673   -0.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5211    3.5264   -3.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3034    4.3985   -3.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0783    8.1070   -1.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7753    3.2535   -0.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4046    2.0435    0.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1219    3.0018    1.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2452    2.3772    0.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5703    0.9950   -0.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0172    4.2098   -0.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7205    2.8275   -1.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5680    2.2034   -2.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4060    7.5437    0.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4425    8.6654   -1.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6610    9.2873    0.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8535    9.1412   -0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8210    8.0152    0.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    2.5998   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7565    0.7610   -0.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6653    4.9072   -5.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    5.7316   -4.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014    3.5811   -5.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6132    4.0135    1.8500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5894    5.0828    0.9547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606    5.2299   -3.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    3.0794   -4.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5765    3.0803    1.8497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5288    5.2188    0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5160    3.2163    0.9539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4921    4.2855    0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4917    1.5624   -2.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2187    3.5764   -2.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3771    0.7827   -1.8026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7207    1.0828    1.9896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7751    2.1528    2.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5242    2.9402   -1.9954 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8821    1.4223   -2.0178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5102    2.2976    0.9627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711    5.2984   -6.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    6.7645   -4.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686    2.9393   -6.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4391    3.9077    2.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3964    5.8092    0.9549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    5.8795   -2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    2.0449   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6010    2.2496    2.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5173    6.0532   -0.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4580    1.0831   -2.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3355    1.5727   -3.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0205    3.6628   -3.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2499    4.5927   -1.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3137   -0.2256   -2.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5561    0.6806   -0.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7030    2.7139   -0.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1798    0.1214    1.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0276    1.3595    1.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1241    0.9659    2.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3094    3.1117    2.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4673    1.8744    2.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    2.5998   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7419    2.9288   -0.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6653    4.9072   -5.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    5.7316   -4.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014    3.5811   -5.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1937    3.4702    3.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1424    2.8446    2.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606    5.2299   -3.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    3.0794   -4.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3305    4.4208    2.6663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2280    3.1695    1.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4161    4.7457    1.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3649    4.1201    0.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4917    1.5624   -2.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2187    3.5764   -2.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3771    0.7827   -1.8026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7215    6.2219    0.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7200    5.7877    1.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5242    2.9402   -1.9954 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8821    1.4223   -2.0178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5667    5.6749    0.7920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711    5.2984   -6.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    6.7645   -4.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686    2.9393   -6.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1272    3.2173    4.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8143    2.1045    2.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    5.8795   -2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    2.0449   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5938    4.9047    3.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9682    2.6771    0.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4580    1.0831   -2.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3355    1.5727   -3.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0205    3.6628   -3.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2499    4.5927   -1.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3137   -0.2256   -2.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5561    0.6806   -0.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7030    2.7139   -0.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    5.4901   -0.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4431    7.1938   -0.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7165    6.3396    0.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6665    6.5238    2.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9992    4.8161    1.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    2.5998   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7419    2.9288   -0.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.9737   -2.6308    0.9190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4030   -1.7078    1.8727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6980   -3.1871    1.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606   -4.3114    7.8580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8641   -4.5559    6.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5564   -1.3412    2.9189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8514   -2.8205    2.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9572   -3.0122    8.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5640   -3.5012    5.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2806   -1.8975    3.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6571   -1.9575    7.4929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4606   -2.2020    6.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2655   -0.9738    3.9946 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3967   -0.5205    2.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3722   -0.7693    5.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5066   -0.2944    3.7937 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7142    1.3500    8.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7149   -0.1545    8.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3635   -1.5008    4.1436 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4787   -1.4618    2.8616 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2974    0.1228    4.9140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5577   -0.6934    7.9908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1646   -1.1760    5.2781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6335   -2.9172    0.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3967   -1.2754    1.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3638   -3.9066    0.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2944   -5.1328    8.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9445   -5.5673    6.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8993   -0.6211    3.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1409   -3.2590    2.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1116   -2.8284    9.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4105   -3.6989    4.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7545   -0.0320    3.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0566   -1.6990    4.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9329   -1.7277    5.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9392   -0.3840    6.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6055    1.7898    8.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6912   -0.4227    9.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2875   -2.3340    4.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0845   -1.5332    2.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6653    4.9072   -5.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    5.7316   -4.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014    3.5811   -5.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1654    6.3054   -0.9817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0461    4.9586   -1.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606    5.2299   -3.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    3.0794   -4.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0390    7.0269   -0.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8005    4.3331   -1.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7934    6.4014   -0.5327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6741    5.0545   -0.8753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6836    2.0148   -2.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2303    3.7882   -1.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5550    1.0216   -2.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2765    8.9796   -0.6242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7039    8.5130   -0.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5464    3.1692   -1.5639 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7126    1.6527   -2.3955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7012    7.1165   -0.1435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711    5.2984   -6.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    6.7645   -4.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686    2.9393   -6.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1355    6.7926   -1.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9229    4.3970   -1.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    5.8795   -2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    2.0449   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1387    8.0759   -0.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7149    3.2833   -1.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6527    1.5345   -2.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6655    2.3588   -3.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1636    4.1999   -2.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1307    4.6263   -1.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6238    0.1943   -2.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6036    0.5938   -1.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8386    2.3830   -0.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6868    8.8123    0.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8045    8.4476   -1.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2491   10.0461   -0.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2881    8.6831   -1.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1737    9.0449    0.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    2.5998   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6364    2.8540   -0.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6653    4.9072   -5.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    5.7316   -4.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014    3.5811   -5.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3642    5.0820    0.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6670    6.0874   -0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606    5.2299   -3.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    3.0794   -4.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7511    3.8538    0.6878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3566    5.8644   -0.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4407    3.6308    0.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7434    4.6361   -0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7518    0.7882   -0.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7958    1.3251   -2.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6396    2.2210    0.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8809    3.0511    2.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7296    2.0331    1.8765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5098    0.7394   -1.7204 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6469    2.7585   -0.0834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8534    2.4266    0.5113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711    5.2984   -6.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    6.7645   -4.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686    2.9393   -6.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3847    5.2558    0.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1444    7.0435   -0.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    5.8795   -2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    2.0449   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2997    3.0748    1.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8198    6.6512   -1.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7471    0.3878   -0.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0216    0.1478    0.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5809    0.6998   -1.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9442    1.3142   -3.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7538    2.2422    1.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4181    2.8648   -0.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1216    3.3938   -1.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8806    3.1120    2.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3455    4.0417    2.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7878    2.7865    3.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7285    1.9771    2.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2635    1.0441    1.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    2.5998   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2351    1.2778   -2.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6653    4.9072   -5.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    5.7316   -4.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014    3.5811   -5.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5876    3.9715    1.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5397    3.0512    1.8519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606    5.2299   -3.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    3.0794   -4.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5879    5.0489    0.9870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4920    3.2082    0.9446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5401    5.2058    0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4921    4.2855    0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7856    0.4845   -1.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4107    1.9289   -2.6986 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2963    1.3310   -0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7990    8.3030   -0.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5596    7.5671   -0.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8805    1.2999   -2.4103 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9680    1.9203   -0.3385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5513    6.2628   -0.7796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711    5.2984   -6.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    6.7645   -4.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686    2.9393   -6.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4037    3.8491    2.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5395    2.2126    2.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    5.8795   -2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    2.0449   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4073    5.7622    1.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6779    2.4886    0.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7657    0.0543   -0.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0958   -0.3485   -1.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1413    1.1463   -2.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3121    2.5637   -3.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1622    0.7018    0.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0137    2.1191    0.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1685    3.5711   -1.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8096    8.4030   -1.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7033    7.7723   -0.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8440    9.3018   -0.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5552    7.4705    0.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6570    8.0983   -0.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    2.5998   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5773    2.0306   -2.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6641    4.9092   -5.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7799    4.4133   -5.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4145    4.9024   -5.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3642    5.0820    0.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6670    6.0874   -0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6462    3.9106   -3.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2808    4.3997   -3.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7511    3.8538    0.6878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3566    5.8644   -0.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4407    3.6308    0.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7434    4.6361   -0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3945    2.4368    0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8900    1.8380   -0.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3656    3.3453   -1.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8178    0.1893    1.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6353    1.4530    1.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4569    1.3260   -0.0087 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0426    3.8357   -1.2833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8534    2.4266    0.5113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7682    5.2994   -6.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7527    4.4175   -5.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5454    5.2874   -5.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3847    5.2558    0.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1444    7.0435   -0.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5211    3.5264   -3.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3034    4.3985   -3.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2997    3.0748    1.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8198    6.6512   -1.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4046    2.0435    0.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1219    3.0018    1.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2452    2.3772    0.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5703    0.9950   -0.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0172    4.2098   -0.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7205    2.8275   -1.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5680    2.2034   -2.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5317   -0.2184    0.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9110    0.3884    1.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3860   -0.5698    1.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9183    1.8556    2.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5406    1.2526    0.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    2.5998   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7565    0.7610   -0.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6653    4.9072   -5.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    5.7316   -4.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014    3.5811   -5.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5955    3.9659    1.8630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9148    2.8482    1.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606    5.2299   -3.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    3.0794   -4.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2247    5.2434    1.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8631    3.0080    0.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1729    5.4032    0.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4921    4.2855    0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7322    0.5625   -0.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6178    1.5685   -2.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4461    1.7604    0.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3919    8.5308    0.5641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3995    7.5671    1.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6792    0.9593   -2.1229 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8285    2.3237   -0.1329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8196    6.6562    0.1399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711    5.2984   -6.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    6.7645   -4.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686    2.9393   -6.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4148    3.8413    2.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2034    1.8537    1.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    5.8795   -2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    2.0449   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7592    6.1100    1.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3359    2.1332    0.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7198    0.1483   -0.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0047   -0.2297   -0.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4017    0.8094   -2.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6264    1.8927   -3.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4197    1.4438    1.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201    2.5319    0.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1185    3.5379   -1.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5143    7.9968    0.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8376    9.0997   -0.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0684    9.2585    1.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2747    8.1074    1.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9524    6.9989    1.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    2.5998   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4147    1.6439   -2.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6653    4.9072   -5.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    5.7316   -4.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014    3.5811   -5.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5955    3.9659    1.8630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9148    2.8482    1.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606    5.2299   -3.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    3.0794   -4.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2247    5.2434    1.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8631    3.0080    0.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1729    5.4032    0.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4921    4.2855    0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6836    2.0148   -2.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2303    3.7882   -1.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5550    1.0216   -2.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9859    8.7876    0.8429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0337    7.7183    1.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5464    3.1692   -1.5639 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7126    1.6527   -2.3955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8196    6.6562    0.1399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711    5.2984   -6.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    6.7645   -4.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686    2.9393   -6.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4148    3.8413    2.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2034    1.8537    1.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    5.8795   -2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    2.0449   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7592    6.1100    1.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3359    2.1332    0.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6527    1.5345   -2.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6655    2.3588   -3.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1636    4.1999   -2.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1307    4.6263   -1.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6238    0.1943   -2.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6036    0.5938   -1.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8386    2.3830   -0.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9802    8.3870    0.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0548    9.1881   -0.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1401    9.6285    1.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0371    8.1255    0.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9629    7.3186    2.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    2.5998   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6364    2.8540   -0.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6653    4.9072   -5.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    5.7316   -4.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014    3.5811   -5.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0462    3.4306    2.8848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7935    4.0380    2.7987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606    5.2299   -3.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    3.0794   -4.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7696    3.1562    1.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2642    4.3710    1.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2402    3.4892    0.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9875    4.0966    0.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4917    1.5624   -2.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2187    3.5764   -2.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3771    0.7827   -1.8026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0802    5.1754   -1.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2384    3.8323   -0.7659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5242    2.9402   -1.9954 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8821    1.4223   -2.0178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9570    3.2171   -0.6487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711    5.2984   -6.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    6.7645   -4.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686    2.9393   -6.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4584    3.1711    3.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2305    4.2517    3.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    5.8795   -2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    2.0449   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7449    2.6827    1.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2885    4.8455    1.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4580    1.0831   -2.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3355    1.5727   -3.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0205    3.6628   -3.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2499    4.5927   -1.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3137   -0.2256   -2.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5561    0.6806   -0.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7030    2.7139   -0.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4291    5.8334   -0.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6548    5.0532   -2.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0534    5.6618   -1.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8906    3.1791   -1.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6627    3.9563    0.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    2.5998   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7419    2.9288   -0.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6653    4.9072   -5.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    5.7316   -4.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014    3.5811   -5.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0422    3.4173    2.8829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6609    3.4259    2.6891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606    5.2299   -3.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    3.0794   -4.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8962    3.7483    1.8308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1336    3.7656    1.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3688    4.0880    0.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9875    4.0966    0.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7856    0.4845   -1.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4107    1.9289   -2.6986 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2963    1.3310   -0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5531    3.9479   -0.6440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1500    3.4141   -0.8395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8805    1.2999   -2.4103 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9680    1.9203   -0.3385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2133    4.4104   -0.4341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711    5.2984   -6.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    6.7645   -4.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686    2.9393   -6.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4528    3.1526    3.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9961    3.1684    3.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    5.8795   -2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    2.0449   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9713    3.7394    1.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0566    3.7720    1.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7657    0.0543   -0.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0958   -0.3485   -1.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1413    1.1463   -2.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3121    2.5637   -3.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1622    0.7018    0.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0137    2.1191    0.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1685    3.5711   -1.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7352    4.1912    0.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7115    4.8474   -1.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2950    3.2112   -0.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9744    3.1727   -1.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9932    2.5159   -0.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    2.5998   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5773    2.0306   -2.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6653    4.9072   -5.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    5.7316   -4.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014    3.5811   -5.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5876    3.9715    1.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5397    3.0512    1.8519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606    5.2299   -3.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    3.0794   -4.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5879    5.0489    0.9870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4920    3.2082    0.9446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5401    5.2058    0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4921    4.2855    0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8337    2.4397   -2.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1686    3.8493   -1.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7634    1.3809   -2.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6820    5.1237   -2.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6554    6.3562   -1.6777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4960    3.2523   -1.0847 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5152    1.9954   -2.6562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5513    6.2628   -0.7796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711    5.2984   -6.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    6.7645   -4.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686    2.9393   -6.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4037    3.8491    2.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5395    2.2126    2.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    5.8795   -2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    2.0449   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4073    5.7622    1.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6779    2.4886    0.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8079    1.9641   -2.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9209    3.0913   -3.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1991    4.5553   -2.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0832    4.4228   -0.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9859    0.8213   -3.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7171    0.6608   -1.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9405    2.0805   -0.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7620    5.0419   -3.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7966    4.2195   -1.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5352    5.1571   -3.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5782    6.4321   -1.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5400    7.2586   -2.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    2.5998   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4873    2.6538   -0.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6653    4.9072   -5.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    5.7316   -4.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014    3.5811   -5.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3722    5.0598    0.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0461    5.1496   -0.9260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606    5.2299   -3.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    3.0794   -4.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3840    4.7583    1.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7317    4.9377   -1.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0696    4.5464    0.9482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7434    4.6361   -0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6836    2.0148   -2.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2303    3.7882   -1.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5550    1.0216   -2.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3844    1.8772    1.7240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3068    3.0716    2.6508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5464    3.1692   -1.5639 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7126    1.6527   -2.3955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1139    4.2514    1.8730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711    5.2984   -6.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    6.7645   -4.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686    2.9393   -6.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3959    5.2250    0.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8154    5.3843   -1.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    5.8795   -2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    2.0449   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6446    4.6900    2.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4848    5.0076   -2.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6527    1.5345   -2.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6655    2.3588   -3.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1636    4.1999   -2.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1307    4.6263   -1.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6238    0.1943   -2.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6036    0.5938   -1.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5093    0.9521    2.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4672    2.9654    3.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6364    2.8540   -0.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
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 14 20  1  0  0  0  0
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 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
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 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
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   -2.2642    4.3710    1.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9875    4.0966    0.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8285    2.3237   -0.1329 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0047   -0.2297   -0.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4017    0.8094   -2.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6264    1.8927   -3.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
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  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
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 13 15  1  0  0  0  0
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 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6641    4.9092   -5.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7799    4.4133   -5.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.9737   -2.6308    0.9190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4030   -1.7078    1.8727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6980   -3.1871    1.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5181   -1.8518    9.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1263   -0.5655    8.6492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5564   -1.3412    2.9189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8514   -2.8205    2.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3464   -2.9157    8.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4375   -0.3430    7.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2806   -1.8975    3.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2173   -2.6932    6.8780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6093   -1.4069    6.5072 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2655   -0.9738    3.9946 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3967   -0.5205    2.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3722   -0.7693    5.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5066   -0.2944    3.7937 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7082   -5.4622    4.7644 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5556   -4.8117    6.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3635   -1.5008    4.1436 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4787   -1.4618    2.8616 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2974    0.1228    4.9140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3808   -3.7407    6.0225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1646   -1.1760    5.2781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6335   -2.9172    0.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3967   -1.2754    1.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3638   -3.9066    0.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9573   -2.0250    9.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2599    0.2627    9.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8993   -0.6211    3.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1409   -3.2590    2.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6540   -3.9153    8.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7421    0.6612    7.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7545   -0.0320    3.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0566   -1.6990    4.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8047   -0.9126    1.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8307    0.4326    2.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9329   -1.7277    5.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9392   -0.3840    6.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2036    0.5662    3.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2466   -5.8651    4.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0769   -4.7391    4.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4406   -6.2752    4.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5140   -4.4110    6.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1864   -5.5353    6.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2875   -2.3340    4.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0845   -1.5332    2.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6653    4.9072   -5.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    5.7316   -4.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014    3.5811   -5.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5832    3.9829    1.8802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3053    3.5264    2.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606    5.2299   -3.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    3.0794   -4.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8156    4.5906    0.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2598    3.6778    1.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7700    4.7419   -0.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4921    4.2855    0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3945    2.4368    0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8900    1.8380   -0.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3656    3.3453   -1.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6811    7.1649   -2.8600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4931    6.6796   -1.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4569    1.3260   -0.0087 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0426    3.8357   -1.2833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0096    5.3381   -1.4657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711    5.2984   -6.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    6.7645   -4.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686    2.9393   -6.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3975    3.8648    2.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1244    3.0534    3.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    5.8795   -2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    2.0449   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8135    4.9438    0.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2664    3.3215    1.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4046    2.0435    0.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1219    3.0018    1.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2452    2.3772    0.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5703    0.9950   -0.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0172    4.2098   -0.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7205    2.8275   -1.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5680    2.2034   -2.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7344    7.1463   -3.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4074    6.5390   -3.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0748    8.1868   -2.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4436    6.7007   -0.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7666    7.3056   -0.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    2.5998   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7565    0.7610   -0.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6653    4.9072   -5.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    5.7316   -4.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014    3.5811   -5.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6177    4.0022    1.8430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8238    4.6076    0.6034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606    5.2299   -3.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    3.0794   -4.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3488    3.5386    2.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7610    4.7492   -0.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2861    3.6802    1.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4921    4.2855    0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7856    0.4845   -1.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4107    1.9289   -2.6986 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2963    1.3310   -0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2885    5.2796    2.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4570    3.7896    2.8142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8805    1.2999   -2.4103 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9680    1.9203   -0.3385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0519    3.2222    1.6488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711    5.2984   -6.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    6.7645   -4.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686    2.9393   -6.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4454    3.8921    2.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8115    4.9685    0.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    5.8795   -2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    2.0449   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1949    3.0680    3.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9288    5.2202   -1.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7657    0.0543   -0.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0958   -0.3485   -1.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1413    1.1463   -2.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3121    2.5637   -3.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1622    0.7018    0.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0137    2.1191    0.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1685    3.5711   -1.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6403    5.4831    1.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2588    5.7579    2.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8542    5.7467    3.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1063    3.5930    3.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4866    3.3131    2.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    2.5998   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5773    2.0306   -2.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6653    4.9072   -5.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    5.7316   -4.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014    3.5811   -5.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3722    5.0598    0.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0461    5.1496   -0.9260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606    5.2299   -3.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    3.0794   -4.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3840    4.7583    1.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7317    4.9377   -1.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0696    4.5464    0.9482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7434    4.6361   -0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3945    2.4368    0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8900    1.8380   -0.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3656    3.3453   -1.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5301    6.5290    2.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0114    5.1505    1.9751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4569    1.3260   -0.0087 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0426    3.8357   -1.2833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1139    4.2514    1.8730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711    5.2984   -6.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    6.7645   -4.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686    2.9393   -6.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3959    5.2250    0.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8154    5.3843   -1.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    5.8795   -2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    2.0449   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6446    4.6900    2.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4848    5.0076   -2.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4046    2.0435    0.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1219    3.0018    1.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2452    2.3772    0.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5703    0.9950   -0.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0172    4.2098   -0.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7205    2.8275   -1.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5680    2.2034   -2.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2105    6.8976    1.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0600    6.5104    3.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7017    7.2370    2.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3316    4.7878    2.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4830    5.1707    1.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    2.5998   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7565    0.7610   -0.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6653    4.9072   -5.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    5.7316   -4.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014    3.5811   -5.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6177    4.0022    1.8430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8238    4.6076    0.6034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606    5.2299   -3.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    3.0794   -4.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3488    3.5386    2.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7610    4.7492   -0.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2861    3.6802    1.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4921    4.2855    0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4917    1.5624   -2.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2187    3.5764   -2.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
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 11 22  1  0  0  0  0
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 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6641    4.9092   -5.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7799    4.4133   -5.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4145    4.9024   -5.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5876    3.9715    1.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5397    3.0512    1.8519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6462    3.9106   -3.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2808    4.3997   -3.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5879    5.0489    0.9870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4920    3.2082    0.9446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5401    5.2058    0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4921    4.2855    0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7322    0.5625   -0.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6178    1.5685   -2.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4461    1.7604    0.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3921    7.6533   -1.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6554    6.3562   -1.6777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6792    0.9593   -2.1229 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8285    2.3237   -0.1329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5513    6.2628   -0.7796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7682    5.2994   -6.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7527    4.4175   -5.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5454    5.2874   -5.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4037    3.8491    2.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5395    2.2126    2.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5211    3.5264   -3.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3034    4.3985   -3.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4073    5.7622    1.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6779    2.4886    0.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7198    0.1483   -0.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0047   -0.2297   -0.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4017    0.8094   -2.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6264    1.8927   -3.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4197    1.4438    1.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201    2.5319    0.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1185    3.5379   -1.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7719    7.6894   -0.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7316    8.5113   -1.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2333    7.7634   -2.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2781    6.3265   -2.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3165    5.5000   -1.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    2.5998   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4147    1.6439   -2.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6653    4.9072   -5.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    5.7316   -4.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014    3.5811   -5.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6175    3.9883    1.8409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8547    3.9875    0.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606    5.2299   -3.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    3.0794   -4.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3176    4.1378    2.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7921    4.1361   -0.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2549    4.2864    1.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4921    4.2855    0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7856    0.4845   -1.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4107    1.9289   -2.6986 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2963    1.3310   -0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0875    6.8163    2.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2984    5.6305    1.5778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8805    1.2999   -2.4103 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9680    1.9203   -0.3385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9899    4.4303    1.9176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711    5.2984   -6.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    6.7645   -4.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686    2.9393   -6.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4452    3.8728    2.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8666    3.8711    0.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    5.8795   -2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    2.0449   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1396    4.1377    3.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9836    4.1329   -1.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7657    0.0543   -0.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0958   -0.3485   -1.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1413    1.1463   -2.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3121    2.5637   -3.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1622    0.7018    0.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0137    2.1191    0.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1685    3.5711   -1.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0829    6.8474    1.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1944    6.7671    3.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5674    7.7530    1.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3040    5.6053    2.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1932    5.6809    0.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    2.5998   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5773    2.0306   -2.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6653    4.9072   -5.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    5.7316   -4.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014    3.5811   -5.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5955    3.9659    1.8630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9148    2.8482    1.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606    5.2299   -3.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    3.0794   -4.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2247    5.2434    1.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8631    3.0080    0.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1729    5.4032    0.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4921    4.2855    0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5981    2.7837   -0.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7447    2.2595   -0.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4242    3.2751   -1.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1428    8.3821   -1.4877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8174    7.4298   -0.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6078    1.7498    0.1832 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1005    3.7750   -1.7495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8196    6.6562    0.1399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711    5.2984   -6.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    6.7645   -4.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686    2.9393   -6.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4148    3.8413    2.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2034    1.8537    1.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    5.8795   -2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    2.0449   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7592    6.1100    1.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3359    2.1332    0.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6056    2.3790    0.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4777    3.6155    0.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9494    3.0694    0.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4699    1.4625    0.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1218    4.0947   -1.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6276    2.4818   -2.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7199    1.9341   -2.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8877    8.9744   -2.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4895    6.7531   -1.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0133    2.5998   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7699    0.9476   -0.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
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   -0.4238   -2.8884    6.7661 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4606   -2.2020    6.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4787   -1.4618    2.8616 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2974    0.1228    4.9140 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1646   -1.1760    5.2781 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6107   -2.6116    6.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9329   -1.7277    5.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9392   -0.3840    6.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
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  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
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 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6653    4.9072   -5.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0723    5.0125   -3.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9229    5.0296   -1.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    2.5998   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8441    1.2389   -0.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.9737   -2.6308    0.9190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4030   -1.7078    1.8727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6980   -3.1871    1.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606   -4.3114    7.8580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8641   -4.5559    6.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5564   -1.3412    2.9189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8514   -2.8205    2.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9572   -3.0122    8.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5640   -3.5012    5.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2806   -1.8975    3.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6571   -1.9575    7.4929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4606   -2.2020    6.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1320   -0.6305    4.8461 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7127   -0.6469    2.9178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9267   -0.3013    5.7167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5066   -0.2944    3.7937 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2442    0.0311   10.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5675   -0.4671    8.9919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3635   -1.5008    4.1436 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7172   -1.3987    3.6720 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9325    0.4027    4.9715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5577   -0.6934    7.9908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1646   -1.1760    5.2781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6335   -2.9172    0.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3967   -1.2754    1.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3638   -3.9066    0.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2944   -5.1328    8.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9445   -5.5673    6.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8993   -0.6211    3.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1409   -3.2590    2.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1116   -2.8284    9.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4105   -3.6989    4.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6284    0.2914    4.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8648   -1.2141    5.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3990   -1.2474    2.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1740    0.2682    2.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4695   -1.2280    6.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2118    0.2933    6.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1542    0.4291    3.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7728    0.9701   10.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9596   -0.7093   10.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5089    0.1917   11.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0407   -1.4063    9.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    0.2742    8.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2875   -2.3340    4.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5287   -1.5547    3.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.9737   -2.6308    0.9190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4030   -1.7078    1.8727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6980   -3.1871    1.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5434   -3.4240    8.7205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3454   -2.0434    8.7393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5564   -1.3412    2.9189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8514   -2.8205    2.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9504   -4.0542    7.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5545   -1.2930    7.5822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2806   -1.8975    3.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1596   -3.3039    6.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9616   -1.9233    6.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2655   -0.9738    3.9946 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3967   -0.5205    2.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3722   -0.7693    5.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5066   -0.2944    3.7937 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4287   -6.2564    4.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6912   -4.9347    4.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3635   -1.5008    4.1436 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4787   -1.4618    2.8616 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2974    0.1228    4.9140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5581   -3.9310    5.2458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1646   -1.1760    5.2781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6335   -2.9172    0.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3967   -1.2754    1.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3638   -3.9066    0.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3803   -4.0084    9.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0286   -1.5528    9.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8993   -0.6211    3.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1409   -3.2590    2.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1027   -5.1302    7.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4000   -0.2177    7.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7545   -0.0320    3.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0566   -1.6990    4.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8047   -0.9126    1.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8307    0.4326    2.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9329   -1.7277    5.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9392   -0.3840    6.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2036    0.5662    3.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7384   -6.5538    5.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3162   -6.1885    4.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7937   -7.0429    4.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3843   -4.6430    3.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1947   -5.0040    5.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2875   -2.3340    4.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0845   -1.5332    2.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6653    4.9072   -5.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    5.7316   -4.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014    3.5811   -5.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5876    3.9715    1.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5397    3.0512    1.8519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606    5.2299   -3.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    3.0794   -4.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5879    5.0489    0.9870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4920    3.2082    0.9446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5401    5.2058    0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4921    4.2855    0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7518    0.7882   -0.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7958    1.3251   -2.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6396    2.2210    0.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6820    5.1237   -2.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6554    6.3562   -1.6777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5098    0.7394   -1.7204 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6469    2.7585   -0.0834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5513    6.2628   -0.7796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711    5.2984   -6.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    6.7645   -4.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686    2.9393   -6.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4037    3.8491    2.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5395    2.2126    2.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    5.8795   -2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    2.0449   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4073    5.7622    1.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6779    2.4886    0.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7471    0.3878   -0.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0216    0.1478    0.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5809    0.6998   -1.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9442    1.3142   -3.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7538    2.2422    1.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4181    2.8648   -0.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1216    3.3938   -1.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7620    5.0419   -3.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7966    4.2195   -1.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5352    5.1571   -3.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5782    6.4321   -1.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5400    7.2586   -2.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    2.5998   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2351    1.2778   -2.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6641    4.9092   -5.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7799    4.4133   -5.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4145    4.9024   -5.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1414    6.3520   -0.9840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9662    7.0682   -1.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6462    3.9106   -3.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2808    4.3997   -3.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0830    4.9870   -0.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7325    6.4195   -1.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8494    4.3383   -0.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6741    5.0545   -0.8753 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7322    0.5625   -0.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6178    1.5685   -2.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4461    1.7604    0.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4496    0.8199   -1.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9230    2.2208   -0.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6792    0.9593   -2.1229 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8285    2.3237   -0.1329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8058    3.0047   -0.3739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7682    5.2994   -6.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7527    4.4175   -5.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5454    5.2874   -5.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1021    6.8574   -1.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0116    8.1308   -1.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5211    3.5264   -3.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3034    4.3985   -3.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0022    4.4348   -0.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8210    6.9830   -1.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7198    0.1483   -0.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0047   -0.2297   -0.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4017    0.8094   -2.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6264    1.8927   -3.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4197    1.4438    1.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201    2.5319    0.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1185    3.5379   -1.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7140    0.8337   -1.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9977    0.3520   -0.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2920    0.1874   -1.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6584    2.1999    0.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3735    2.6871   -1.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    2.5998   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4147    1.6439   -2.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6653    4.9072   -5.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    5.7316   -4.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014    3.5811   -5.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1654    6.3054   -0.9817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0461    4.9586   -1.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606    5.2299   -3.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    3.0794   -4.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0390    7.0269   -0.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8005    4.3331   -1.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7934    6.4014   -0.5327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6741    5.0545   -0.8753 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7518    0.7882   -0.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7958    1.3251   -2.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6396    2.2210    0.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6891    8.3517    1.6404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9200    8.1854    0.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5098    0.7394   -1.7204 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6469    2.7585   -0.0834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7012    7.1165   -0.1435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711    5.2984   -6.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    6.7645   -4.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686    2.9393   -6.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1355    6.7926   -1.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9229    4.3970   -1.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    5.8795   -2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    2.0449   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1387    8.0759   -0.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7149    3.2833   -1.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7471    0.3878   -0.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0216    0.1478    0.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5809    0.6998   -1.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9442    1.3142   -3.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7538    2.2422    1.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4181    2.8648   -0.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1216    3.3938   -1.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4853    7.4397    2.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8143    8.5883    1.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8197    9.1827    2.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1182    9.1009    0.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7929    7.9482    1.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    2.5998   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2351    1.2778   -2.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6653    4.9072   -5.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    5.7316   -4.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014    3.5811   -5.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3689    5.0730    0.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8811    5.7218   -0.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606    5.2299   -3.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    3.0794   -4.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5440    4.2057    1.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5684    5.5034   -1.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2313    3.9873    0.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7434    4.6361   -0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3945    2.4368    0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8900    1.8380   -0.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3656    3.3453   -1.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8139    1.2086    1.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0799    2.0588    2.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4569    1.3260   -0.0087 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0426    3.8357   -1.2833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4360    3.1371    1.4368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711    5.2984   -6.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    6.7645   -4.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686    2.9393   -6.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3912    5.2432    0.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5233    6.3968   -1.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    5.8795   -2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    2.0449   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9300    3.7035    2.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1953    6.0107   -2.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4046    2.0435    0.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1219    3.0018    1.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2452    2.3772    0.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5703    0.9950   -0.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0172    4.2098   -0.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7205    2.8275   -1.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5680    2.2034   -2.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5735    1.7953    0.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1154    0.7967    0.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2997    0.3576    1.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3216    1.4662    2.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7792    2.4703    2.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    2.5998   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7565    0.7610   -0.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6641    4.9092   -5.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7799    4.4133   -5.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4145    4.9024   -5.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0881    3.4065    2.8600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7919    3.1438    1.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6462    3.9106   -3.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2808    4.3997   -3.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8339    4.0143    2.8008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2417    3.4889    0.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2837    4.3593    1.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9875    4.0966    0.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3945    2.4368    0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8900    1.8380   -0.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3656    3.3453   -1.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2521    6.8501    2.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6884    5.7619    2.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4569    1.3260   -0.0087 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0426    3.8357   -1.2833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0576    4.9513    1.5219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7682    5.2994   -6.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7527    4.4175   -5.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5454    5.2874   -5.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5167    3.1379    3.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7682    2.6706    1.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5211    3.5264   -3.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3034    4.3985   -3.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2908    4.2163    3.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7946    3.2799   -0.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4046    2.0435    0.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1219    3.0018    1.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2452    2.3772    0.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5703    0.9950   -0.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0172    4.2098   -0.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7205    2.8275   -1.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5680    2.2034   -2.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1590    6.4205    1.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2344    7.4821    1.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5346    7.5037    2.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5932    6.1983    3.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2005    5.1309    3.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    2.5998   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7565    0.7610   -0.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6653    4.9072   -5.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    5.7316   -4.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014    3.5811   -5.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6175    3.9883    1.8409 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0606    5.2299   -3.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    3.0794   -4.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3176    4.1378    2.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7921    4.1361   -0.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2549    4.2864    1.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4921    4.2855    0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2187    3.5764   -2.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3771    0.7827   -1.8026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0875    6.8163    2.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2984    5.6305    1.5778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5242    2.9402   -1.9954 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8821    1.4223   -2.0178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9899    4.4303    1.9176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711    5.2984   -6.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    6.7645   -4.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686    2.9393   -6.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4452    3.8728    2.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8666    3.8711    0.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    5.8795   -2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    2.0449   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1396    4.1377    3.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9836    4.1329   -1.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4580    1.0831   -2.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3355    1.5727   -3.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0205    3.6628   -3.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2499    4.5927   -1.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3137   -0.2256   -2.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5561    0.6806   -0.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7030    2.7139   -0.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0829    6.8474    1.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1944    6.7671    3.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5674    7.7530    1.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3040    5.6053    2.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1932    5.6809    0.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    2.5998   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7419    2.9288   -0.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6653    4.9072   -5.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    5.7316   -4.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014    3.5811   -5.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3722    5.0598    0.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0461    5.1496   -0.9260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606    5.2299   -3.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    3.0794   -4.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3840    4.7583    1.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7317    4.9377   -1.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0696    4.5464    0.9482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7434    4.6361   -0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5981    2.7837   -0.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7447    2.2595   -0.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4242    3.2751   -1.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1492    2.2284    2.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5363    3.5492    3.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6078    1.7498    0.1832 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1005    3.7750   -1.7495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1139    4.2514    1.8730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711    5.2984   -6.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    6.7645   -4.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686    2.9393   -6.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3959    5.2250    0.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8154    5.3843   -1.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    5.8795   -2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    2.0449   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6446    4.6900    2.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4848    5.0076   -2.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6056    2.3790    0.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4777    3.6155    0.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9494    3.0694    0.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4699    1.4625    0.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6276    2.4818   -2.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6653    4.9072   -5.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    5.7316   -4.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014    3.5811   -5.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5955    3.9659    1.8630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9148    2.8482    1.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606    5.2299   -3.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    3.0794   -4.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2247    5.2434    1.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8631    3.0080    0.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1729    5.4032    0.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4921    4.2855    0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5981    2.7837   -0.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7447    2.2595   -0.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4242    3.2751   -1.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0383    8.8888    0.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3995    7.5671    1.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6078    1.7498    0.1832 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1005    3.7750   -1.7495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8196    6.6562    0.1399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711    5.2984   -6.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    6.7645   -4.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686    2.9393   -6.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4148    3.8413    2.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2034    1.8537    1.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    5.8795   -2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    2.0449   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7592    6.1100    1.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3359    2.1332    0.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6056    2.3790    0.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4777    3.6155    0.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9494    3.0694    0.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4699    1.4625    0.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1218    4.0947   -1.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6276    2.4818   -2.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7199    1.9341   -2.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2219    8.7637   -0.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9031    9.3141   -0.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7335    9.6170    1.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2165    7.6992    1.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5342    7.1431    1.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    2.5998   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7699    0.9476   -0.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
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   -4.1684   -3.0145    6.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4019   -3.3599    6.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2806   -1.8975    3.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3558   -1.9957    5.8123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9725   -2.1684    5.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5066   -0.2944    3.7937 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4281    0.1694    3.8101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2434   -0.9230    4.8417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3635   -1.5008    4.1436 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4787   -1.4618    2.8616 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2974    0.1228    4.9140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9251   -0.8364    5.3791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1646   -1.1760    5.2781 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3251   -3.5003    6.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7545   -0.0320    3.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0566   -1.6990    4.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8047   -0.9126    1.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8307    0.4326    2.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9329   -1.7277    5.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9392   -0.3840    6.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4259    0.1128    3.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
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 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6653    4.9072   -5.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    5.7316   -4.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6653    4.9072   -5.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    5.7316   -4.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014    3.5811   -5.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1565    3.5093    3.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3042    4.4553    2.6485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606    5.2299   -3.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    3.0794   -4.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1129    2.8685    2.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4084    4.7607    1.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2171    3.1739    1.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3649    4.1201    0.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7856    0.4845   -1.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4107    1.9289   -2.6986 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2963    1.3310   -0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9400    0.4426   -0.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5183    1.2182    0.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8805    1.2999   -2.4103 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9680    1.9203   -0.3385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1560    2.5422    0.3149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711    5.2984   -6.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    6.7645   -4.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686    2.9393   -6.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0752    3.2713    4.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5597    4.9541    3.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    5.8795   -2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    2.0449   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7737    2.1323    2.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7425    5.4999    0.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7657    0.0543   -0.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0958   -0.3485   -1.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1413    1.1463   -2.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3121    2.5637   -3.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1622    0.7018    0.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0137    2.1191    0.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1685    3.5711   -1.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8015    0.9133   -1.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1183    0.3866   -1.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2022   -0.5872   -0.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6564    0.7422    1.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3407    1.2740    1.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    2.5998   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5773    2.0306   -2.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6653    4.9072   -5.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    5.7316   -4.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014    3.5811   -5.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0922    3.4198    2.8618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9246    3.7559    1.7943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606    5.2299   -3.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    3.0794   -4.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7074    3.4222    2.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3723    4.0943    0.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1551    3.7606    1.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9875    4.0966    0.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6836    2.0148   -2.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2303    3.7882   -1.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5550    1.0216   -2.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2606    5.0044    3.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1154    4.9767    1.5881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5464    3.1692   -1.5639 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7126    1.6527   -2.3955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8013    3.7581    1.3073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711    5.2984   -6.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    6.7645   -4.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686    2.9393   -6.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5223    3.1564    3.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0026    3.7539    1.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    5.8795   -2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    2.0449   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0644    3.1596    3.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0265    4.3534   -0.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6527    1.5345   -2.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6655    2.3588   -3.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1636    4.1999   -2.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1307    4.6263   -1.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6238    0.1943   -2.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6036    0.5938   -1.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8386    2.3830   -0.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6301    4.9516    3.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9188    4.1646    3.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8104    5.9205    3.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7798    5.0297    0.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7738    5.8159    1.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    2.5998   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6364    2.8540   -0.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6653    4.9072   -5.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    5.7316   -4.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014    3.5811   -5.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5955    3.9659    1.8630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9148    2.8482    1.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606    5.2299   -3.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    3.0794   -4.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2247    5.2434    1.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8631    3.0080    0.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1729    5.4032    0.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4921    4.2855    0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7322    0.5625   -0.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6178    1.5685   -2.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4461    1.7604    0.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7221    7.1838   -2.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8174    7.4298   -0.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6792    0.9593   -2.1229 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8285    2.3237   -0.1329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8196    6.6562    0.1399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711    5.2984   -6.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    6.7645   -4.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686    2.9393   -6.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4148    3.8413    2.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2034    1.8537    1.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    5.8795   -2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    2.0449   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7592    6.1100    1.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3359    2.1332    0.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7198    0.1483   -0.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0047   -0.2297   -0.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4017    0.8094   -2.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6264    1.8927   -3.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4197    1.4438    1.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201    2.5319    0.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1185    3.5379   -1.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7408    7.4785   -2.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8870    6.1256   -2.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4934    7.7484   -2.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8011    7.1330   -0.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6515    8.4874   -0.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    2.5998   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4147    1.6439   -2.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6653    4.9072   -5.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    5.7316   -4.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014    3.5811   -5.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5876    3.9715    1.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5397    3.0512    1.8519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606    5.2299   -3.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    3.0794   -4.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5879    5.0489    0.9870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4920    3.2082    0.9446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5401    5.2058    0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4921    4.2855    0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7856    0.4845   -1.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4107    1.9289   -2.6986 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2963    1.3310   -0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3261    7.7331    0.6589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5596    7.5671   -0.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8805    1.2999   -2.4103 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9680    1.9203   -0.3385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5513    6.2628   -0.7796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711    5.2984   -6.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    6.7645   -4.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686    2.9393   -6.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4037    3.8491    2.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5395    2.2126    2.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    5.8795   -2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    2.0449   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4073    5.7622    1.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6779    2.4886    0.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7657    0.0543   -0.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0958   -0.3485   -1.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1413    1.1463   -2.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3121    2.5637   -3.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1622    0.7018    0.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0137    2.1191    0.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1685    3.5711   -1.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3114    6.9949    1.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4176    7.6188    0.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2938    8.7361    1.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5682    8.3083   -1.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4664    7.6807    0.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    2.5998   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5773    2.0306   -2.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6641    4.9092   -5.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7799    4.4133   -5.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4145    4.9024   -5.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3593    5.0428    0.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5148    4.1796    1.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6462    3.9106   -3.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2808    4.3997   -3.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8958    5.7027   -0.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2069    3.9762    0.7331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5879    5.4994   -1.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7434    4.6361   -0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7322    0.5625   -0.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6178    1.5685   -2.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6792    0.9593   -2.1229 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8285    2.3237   -0.1329 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7527    4.4175   -5.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5454    5.2874   -5.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3780    5.2010    0.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8756    3.6659    2.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5211    3.5264   -3.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5539    3.3037    1.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7198    0.1483   -0.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0047   -0.2297   -0.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.9737   -2.6308    0.9190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4030   -1.7078    1.8727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6980   -3.1871    1.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606   -4.3114    7.8580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8641   -4.5559    6.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5564   -1.3412    2.9189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8514   -2.8205    2.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9572   -3.0122    8.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5640   -3.5012    5.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2806   -1.8975    3.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6571   -1.9575    7.4929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4606   -2.2020    6.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2655   -0.9738    3.9946 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3967   -0.5205    2.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3722   -0.7693    5.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5066   -0.2944    3.7937 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7324   -0.0779    8.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5675   -0.4671    8.9919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3635   -1.5008    4.1436 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4787   -1.4618    2.8616 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2974    0.1228    4.9140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5577   -0.6934    7.9908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1646   -1.1760    5.2781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6335   -2.9172    0.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3967   -1.2754    1.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3638   -3.9066    0.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2944   -5.1328    8.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9445   -5.5673    6.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8993   -0.6211    3.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1409   -3.2590    2.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1116   -2.8284    9.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4105   -3.6989    4.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7545   -0.0320    3.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0566   -1.6990    4.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8047   -0.9126    1.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8307    0.4326    2.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9329   -1.7277    5.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9392   -0.3840    6.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2036    0.5662    3.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0825   -0.8736    7.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6056    0.8394    7.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5068    0.1251    9.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9120    0.3329    9.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4392   -1.3842    9.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2875   -2.3340    4.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0845   -1.5332    2.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6653    4.9072   -5.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    5.7316   -4.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014    3.5811   -5.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6128    3.9755    1.8444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6740    3.3888    0.5805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606    5.2299   -3.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    3.0794   -4.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4913    4.7174    2.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6137    3.5437   -0.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4310    4.8723    1.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4921    4.2855    0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7703    3.0104   -0.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5551    2.7147   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4086    3.0535   -2.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5159    5.7581    3.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0145    5.6079    3.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7993    2.1988    0.2121 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0883    3.5707   -2.1768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3408    5.5982    1.6971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711    5.2984   -6.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    6.7645   -4.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686    2.9393   -6.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4387    3.8550    2.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5470    2.8112    0.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    5.8795   -2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    2.0449   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4499    5.1721    3.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6671    3.0826   -1.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7730    2.5909   -0.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7815    4.0241   -0.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6271    3.7162    0.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2713    2.0746    0.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0977    3.7163   -2.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4771    2.0621   -2.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8524    1.7473   -1.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0104    4.9262    2.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1741    6.6963    2.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2379    5.7921    4.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5348    6.4429    3.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3542    4.6696    3.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    2.5998   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8441    1.2389   -0.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6653    4.9072   -5.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    5.7316   -4.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014    3.5811   -5.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6132    4.0135    1.8500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5894    5.0828    0.9547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606    5.2299   -3.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    3.0794   -4.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5765    3.0803    1.8497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5288    5.2188    0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5160    3.2163    0.9539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4921    4.2855    0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8337    2.4397   -2.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1686    3.8493   -1.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7634    1.3809   -2.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5915    3.0963    2.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7751    2.1528    2.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4960    3.2523   -1.0847 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5152    1.9954   -2.6562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5102    2.2976    0.9627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711    5.2984   -6.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    6.7645   -4.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686    2.9393   -6.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4391    3.9077    2.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3964    5.8092    0.9549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    5.8795   -2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    2.0449   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6010    2.2496    2.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5173    6.0532   -0.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8079    1.9641   -2.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9209    3.0913   -3.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1991    4.5553   -2.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0832    4.4228   -0.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9859    0.8213   -3.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7171    0.6608   -1.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9405    2.0805   -0.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0718    2.8681    1.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9274    4.1348    2.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0205    3.0235    3.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4344    2.3864    3.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4378    1.1156    2.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    2.5998   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4873    2.6538   -0.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
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   -4.8005    4.3331   -1.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7934    6.4014   -0.5327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6741    5.0545   -0.8753 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9200    8.1854    0.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7993    2.1988    0.2121 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0883    3.5707   -2.1768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7012    7.1165   -0.1435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7149    3.2833   -1.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7730    2.5909   -0.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7815    4.0241   -0.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6271    3.7162    0.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2713    2.0746    0.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4771    2.0621   -2.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
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  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
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 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6641    4.9092   -5.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7799    4.4133   -5.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0741    8.0190    0.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8820    6.7277    2.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1015    6.6882    2.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    2.5998   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4147    1.6439   -2.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6653    4.9072   -5.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    5.7316   -4.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014    3.5811   -5.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6175    3.9883    1.8409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8547    3.9875    0.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606    5.2299   -3.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    3.0794   -4.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3176    4.1378    2.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7921    4.1361   -0.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2549    4.2864    1.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4921    4.2855    0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7518    0.7882   -0.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7958    1.3251   -2.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6396    2.2210    0.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9339    2.3103    3.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6971    3.7995    3.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5098    0.7394   -1.7204 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6469    2.7585   -0.0834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9899    4.4303    1.9176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711    5.2984   -6.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    6.7645   -4.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686    2.9393   -6.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4452    3.8728    2.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8666    3.8711    0.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    5.8795   -2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    2.0449   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1396    4.1377    3.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9836    4.1329   -1.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7471    0.3878   -0.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0216    0.1478    0.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5809    0.6998   -1.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9442    1.3142   -3.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7538    2.2422    1.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4181    2.8648   -0.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1216    3.3938   -1.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9757    2.1027    2.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2852    1.8842    2.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6942    1.7957    3.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6534    4.0002    3.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3466    4.2237    3.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    2.5998   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2351    1.2778   -2.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6653    4.9072   -5.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    5.7316   -4.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014    3.5811   -5.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0881    3.4065    2.8600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7919    3.1438    1.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606    5.2299   -3.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    3.0794   -4.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8339    4.0143    2.8008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2417    3.4889    0.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2837    4.3593    1.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9875    4.0966    0.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4917    1.5624   -2.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2187    3.5764   -2.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3771    0.7827   -1.8026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8846    7.1911    1.7011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9848    6.2477    0.9316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5242    2.9402   -1.9954 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8821    1.4223   -2.0178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0576    4.9513    1.5219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711    5.2984   -6.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    6.7645   -4.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686    2.9393   -6.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5167    3.1379    3.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7682    2.6706    1.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    5.8795   -2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    2.0449   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2908    4.2163    3.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7946    3.2799   -0.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4580    1.0831   -2.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3355    1.5727   -3.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0205    3.6628   -3.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2499    4.5927   -1.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3137   -0.2256   -2.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5561    0.6806   -0.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7030    2.7139   -0.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9236    6.8514    1.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5665    7.2613    2.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8309    8.2020    1.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0527    6.5930    0.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3046    6.1781   -0.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    2.5998   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7419    2.9288   -0.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6653    4.9072   -5.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    5.7316   -4.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014    3.5811   -5.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3734    5.0462    0.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1178    4.5241   -0.8376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606    5.2299   -3.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    3.0794   -4.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3140    5.3633    1.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8028    4.3191   -1.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9991    5.1582    0.8629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7434    4.6361   -0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6836    2.0148   -2.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2303    3.7882   -1.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5550    1.0216   -2.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3224    6.8248    0.6195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4532    6.7966    1.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5464    3.1692   -1.5639 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7126    1.6527   -2.3955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9733    5.4708    1.7030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711    5.2984   -6.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    6.7645   -4.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686    2.9393   -6.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3975    5.2061    0.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9424    4.2772   -1.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    5.8795   -2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    2.0449   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5199    5.7699    2.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6108    3.9105   -2.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6527    1.5345   -2.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6655    2.3588   -3.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1636    4.1999   -2.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1307    4.6263   -1.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6238    0.1943   -2.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6036    0.5938   -1.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8386    2.3830   -0.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5157    6.1505    0.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6803    6.5280   -0.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9181    7.8378    0.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2566    7.4730    1.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0937    7.0926    2.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    2.5998   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6364    2.8540   -0.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6653    4.9072   -5.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    5.7316   -4.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014    3.5811   -5.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3639    5.0337    0.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7289    3.8140    0.6991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606    5.2299   -3.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    3.0794   -4.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6887    6.0547   -0.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4187    3.6152    0.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3785    5.8559   -0.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7434    4.6361   -0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7322    0.5625   -0.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6178    1.5685   -2.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4461    1.7604    0.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2476    6.9783   -3.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5292    7.7586   -2.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6792    0.9593   -2.1229 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8285    2.3237   -0.1329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7295    6.8611   -1.2899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711    5.2984   -6.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    6.7645   -4.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686    2.9393   -6.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3844    5.1884    0.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2545    3.0193    1.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    5.8795   -2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    2.0449   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1892    7.0025   -0.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9293    2.6632    0.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7198    0.1483   -0.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0047   -0.2297   -0.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4017    0.8094   -2.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6264    1.8927   -3.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4197    1.4438    1.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201    2.5319    0.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1185    3.5379   -1.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5335    6.4887   -3.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8980    6.2163   -2.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8889    7.6397   -3.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2490    8.2457   -1.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8793    8.5189   -2.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    2.5998   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4147    1.6439   -2.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6653    4.9072   -5.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    5.7316   -4.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014    3.5811   -5.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6175    3.9883    1.8409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8547    3.9875    0.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606    5.2299   -3.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    3.0794   -4.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3176    4.1378    2.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7921    4.1361   -0.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2549    4.2864    1.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4921    4.2855    0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8337    2.4397   -2.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1686    3.8493   -1.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7634    1.3809   -2.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2577    4.8524    4.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6971    3.7995    3.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4960    3.2523   -1.0847 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5152    1.9954   -2.6562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9899    4.4303    1.9176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711    5.2984   -6.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    6.7645   -4.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686    2.9393   -6.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4452    3.8728    2.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8666    3.8711    0.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    5.8795   -2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    2.0449   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1396    4.1377    3.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9836    4.1329   -1.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8079    1.9641   -2.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9209    3.0913   -3.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1991    4.5553   -2.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0832    4.4228   -0.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9859    0.8213   -3.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7171    0.6608   -1.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9405    2.0805   -0.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3593    5.3687    3.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0512    5.5904    4.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0481    4.3988    5.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5960    3.2869    3.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9028    3.0634    3.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    2.5998   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4873    2.6538   -0.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6653    4.9072   -5.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    5.7316   -4.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014    3.5811   -5.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3689    5.0730    0.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8811    5.7218   -0.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606    5.2299   -3.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    3.0794   -4.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5440    4.2057    1.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5684    5.5034   -1.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2313    3.9873    0.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7434    4.6361   -0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3945    2.4368    0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8900    1.8380   -0.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3656    3.3453   -1.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6022    4.3408    3.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6661    3.7008    2.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4569    1.3260   -0.0087 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0426    3.8357   -1.2833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4360    3.1371    1.4368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711    5.2984   -6.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    6.7645   -4.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686    2.9393   -6.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3912    5.2432    0.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5233    6.3968   -1.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    5.8795   -2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    2.0449   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9300    3.7035    2.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1953    6.0107   -2.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4046    2.0435    0.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1219    3.0018    1.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2452    2.3772    0.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5703    0.9950   -0.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0172    4.2098   -0.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7205    2.8275   -1.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5680    2.2034   -2.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1890    5.1369    3.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2869    3.5960    3.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0389    4.7626    4.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0823    2.9056    2.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9833    4.4465    2.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    2.5998   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7565    0.7610   -0.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6641    4.9092   -5.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7799    4.4133   -5.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4145    4.9024   -5.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1414    6.3520   -0.9840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9662    7.0682   -1.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6462    3.9106   -3.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2808    4.3997   -3.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0830    4.9870   -0.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7325    6.4195   -1.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8494    4.3383   -0.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6741    5.0545   -0.8753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3945    2.4368    0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8900    1.8380   -0.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3656    3.3453   -1.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4496    0.8199   -1.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9230    2.2208   -0.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4569    1.3260   -0.0087 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0426    3.8357   -1.2833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8058    3.0047   -0.3739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7682    5.2994   -6.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7527    4.4175   -5.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5454    5.2874   -5.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1021    6.8574   -1.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0116    8.1308   -1.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5211    3.5264   -3.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3034    4.3985   -3.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0022    4.4348   -0.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8210    6.9830   -1.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4046    2.0435    0.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1219    3.0018    1.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2452    2.3772    0.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5703    0.9950   -0.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0172    4.2098   -0.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7205    2.8275   -1.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5680    2.2034   -2.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7140    0.8337   -1.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9977    0.3520   -0.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2920    0.1874   -1.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6584    2.1999    0.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3735    2.6871   -1.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    2.5998   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7565    0.7610   -0.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6641    4.9092   -5.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7799    4.4133   -5.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4145    4.9024   -5.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1444    6.3451   -0.9959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0812    6.8000   -1.7757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6462    3.9106   -3.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2808    4.3997   -3.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9726    5.2450   -0.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8460    6.1547   -1.7154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7374    4.5997   -0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6741    5.0545   -0.8753 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7322    0.5625   -0.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6178    1.5685   -2.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4461    1.7604    0.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3006    1.2928    1.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7363    2.7227    0.9699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6792    0.9593   -2.1229 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8285    2.3237   -0.1329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5826    3.5257    0.7281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7682    5.2994   -6.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7527    4.4175   -5.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5454    5.2874   -5.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1063    6.8478   -1.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2150    7.6563   -2.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5211    3.5264   -3.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3034    4.3985   -3.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8049    4.8957    0.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0224    6.5131   -2.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7198    0.1483   -0.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0047   -0.2297   -0.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4017    0.8094   -2.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6264    1.8927   -3.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4197    1.4438    1.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201    2.5319    0.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1185    3.5379   -1.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7745    0.8942    0.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6393    1.2312    2.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1659    0.6561    1.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2618    3.1153    1.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3962    2.7825    0.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    2.5998   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4147    1.6439   -2.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6653    4.9072   -5.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    5.7316   -4.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014    3.5811   -5.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5832    3.9829    1.8802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3053    3.5264    2.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606    5.2299   -3.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    3.0794   -4.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8156    4.5906    0.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2598    3.6778    1.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7700    4.7419   -0.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4921    4.2855    0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7856    0.4845   -1.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4107    1.9289   -2.6986 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2963    1.3310   -0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5983    3.7191   -2.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3183    5.1906   -2.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8805    1.2999   -2.4103 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9680    1.9203   -0.3385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0096    5.3381   -1.4657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711    5.2984   -6.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    6.7645   -4.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686    2.9393   -6.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3975    3.8648    2.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1244    3.0534    3.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    5.8795   -2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    2.0449   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8135    4.9438    0.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2664    3.3215    1.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7657    0.0543   -0.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0958   -0.3485   -1.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1413    1.1463   -2.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3121    2.5637   -3.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1622    0.7018    0.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0137    2.1191    0.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1685    3.5711   -1.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5482    3.1715   -1.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6077    3.5735   -2.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0429    5.6192   -1.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0133    2.5998   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5773    2.0306   -2.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6653    4.9072   -5.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    5.7316   -4.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014    3.5811   -5.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5876    3.9715    1.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5397    3.0512    1.8519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606    5.2299   -3.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    3.0794   -4.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5879    5.0489    0.9870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4920    3.2082    0.9446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5401    5.2058    0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4921    4.2855    0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8337    2.4397   -2.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1686    3.8493   -1.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7634    1.3809   -2.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4247    7.7842    0.6861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4579    7.1750   -0.6993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4960    3.2523   -1.0847 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5152    1.9954   -2.6562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5513    6.2628   -0.7796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711    5.2984   -6.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    6.7645   -4.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686    2.9393   -6.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4037    3.8491    2.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5395    2.2126    2.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    5.8795   -2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    2.0449   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4073    5.7622    1.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6779    2.4886    0.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8079    1.9641   -2.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9209    3.0913   -3.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1991    4.5553   -2.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0832    4.4228   -0.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9859    0.8213   -3.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7171    0.6608   -1.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9405    2.0805   -0.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3496    8.3288    0.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2922    7.0073    1.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5791    8.4731    0.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5301    6.6319   -0.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5911    7.9525   -1.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    2.5998   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4873    2.6538   -0.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.9753   -2.6290    0.9197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5082   -3.5962    1.8096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5950   -1.2960    1.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5275   -1.9034    9.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3438   -2.9505    8.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6609   -3.2304    2.8555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7477   -0.9303    2.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1427   -0.6081    8.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2245   -2.7022    6.8535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2806   -1.8975    3.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4257   -0.3599    7.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6093   -1.4069    6.5072 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2655   -0.9738    3.9946 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3967   -0.5205    2.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3722   -0.7693    5.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5066   -0.2944    3.7937 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2080    2.7653    7.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2044    1.7610    8.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3635   -1.5008    4.1436 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4787   -1.4618    2.8616 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2974    0.1228    4.9140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7962    0.9097    7.0838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1646   -1.1760    5.2781 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8033   -4.6343    1.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9576   -0.5429    0.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9699   -2.0969    9.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6434   -3.9588    8.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3020   -3.9908    3.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4568    0.1107    2.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2883    0.2031    9.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3632   -3.5221    6.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7545   -0.0320    3.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0566   -1.6990    4.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8047   -0.9126    1.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8307    0.4326    2.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9329   -1.7277    5.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9392   -0.3840    6.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2036    0.5662    3.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7671    3.3819    6.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0901    2.2558    7.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5575    3.4192    8.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6516    1.1477    8.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3234    2.2718    8.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2875   -2.3340    4.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0845   -1.5332    2.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
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 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6653    4.9072   -5.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    5.7316   -4.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014    3.5811   -5.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3639    5.0337    0.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7289    3.8140    0.6991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606    5.2299   -3.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    3.0794   -4.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6887    6.0547   -0.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4187    3.6152    0.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3785    5.8559   -0.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7434    4.6361   -0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7518    0.7882   -0.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 34  1  0  0  0  0
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 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.9737   -2.6308    0.9190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4030   -1.7078    1.8727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6980   -3.1871    1.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6008   -4.2099    6.7443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3954   -4.5209    6.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5564   -1.3412    2.9189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8514   -2.8205    2.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9922   -2.8782    6.8826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5812   -3.5001    5.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2806   -1.8975    3.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1780   -1.8575    6.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9725   -2.1684    5.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1320   -0.6305    4.8461 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7127   -0.6469    2.9178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9267   -0.3013    5.7167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5066   -0.2944    3.7937 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2318    1.0782    5.9985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9741   -0.3070    6.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3635   -1.5008    4.1436 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7172   -1.3987    3.6720 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9325    0.4027    4.9715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5708   -0.5609    6.5342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1646   -1.1760    5.2781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6335   -2.9172    0.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3967   -1.2754    1.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3638   -3.9066    0.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2349   -5.0049    7.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0907   -5.5575    6.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8993   -0.6211    3.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1409   -3.2590    2.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9325   -2.6427    7.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6427   -3.7492    5.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6284    0.2914    4.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8648   -1.2141    5.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3990   -1.2474    2.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1740    0.2682    2.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4695   -1.2280    6.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2118    0.2933    6.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1542    0.4291    3.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7317    1.8395    6.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8728    1.1545    4.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3056    1.2921    5.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4770   -1.0636    5.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3326   -0.3812    7.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2875   -2.3340    4.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5287   -1.5547    3.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.9753   -2.6290    0.9197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5082   -3.5962    1.8096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5950   -1.2960    1.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5522   -3.4694    8.6920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9605   -4.0755    7.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6609   -3.2304    2.8555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7477   -0.9303    2.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3486   -2.0901    8.7373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1652   -3.3025    6.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2806   -1.8975    3.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5532   -1.3171    7.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9616   -1.9233    6.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2655   -0.9738    3.9946 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3967   -0.5205    2.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3722   -0.7693    5.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5066   -0.2944    3.7937 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0204    2.0948    8.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5823    0.6670    8.9052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3635   -1.5008    4.1436 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4787   -1.4618    2.8616 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2974    0.1228    4.9140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3499    0.0287    7.6511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1646   -1.1760    5.2781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6340   -2.9142    0.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8033   -4.6343    1.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9576   -0.5429    0.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3930   -4.0714    9.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1190   -5.1492    7.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3020   -3.9908    3.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4568    0.1107    2.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0306   -1.6241    9.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4817   -3.7812    5.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7545   -0.0320    3.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0566   -1.6990    4.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8047   -0.9126    1.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8307    0.4326    2.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9329   -1.7277    5.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9392   -0.3840    6.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2036    0.5662    3.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2484    2.6524    8.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9458    2.1189    8.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2290    2.6038    9.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3588    0.1150    9.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3428    0.6448    9.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2875   -2.3340    4.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0845   -1.5332    2.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6653    4.9072   -5.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    5.7316   -4.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014    3.5811   -5.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3734    5.0462    0.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1178    4.5241   -0.8376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606    5.2299   -3.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    3.0794   -4.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3140    5.3633    1.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8028    4.3191   -1.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9991    5.1582    0.8629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7434    4.6361   -0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7856    0.4845   -1.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4107    1.9289   -2.6986 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2963    1.3310   -0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7131    4.9780    2.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0952    4.4107    2.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8805    1.2999   -2.4103 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9680    1.9203   -0.3385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9733    5.4708    1.7030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711    5.2984   -6.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    6.7645   -4.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686    2.9393   -6.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3975    5.2061    0.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9424    4.2772   -1.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    5.8795   -2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    2.0449   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5199    5.7699    2.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6108    3.9105   -2.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7657    0.0543   -0.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0958   -0.3485   -1.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1413    1.1463   -2.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3121    2.5637   -3.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1622    0.7018    0.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0137    2.1191    0.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1685    3.5711   -1.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3214    5.4536    1.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7363    5.7174    3.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0214    4.1883    2.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4811    3.9365    2.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0704    3.6727    1.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    2.5998   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5773    2.0306   -2.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
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   -3.4030   -1.7078    1.8727 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0745   -3.6095    7.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4238   -2.8884    6.7661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2806   -1.8975    3.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7859   -2.5626    6.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4606   -2.2020    6.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9911    1.4417    4.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5066   -0.2944    3.7937 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7440   -0.5312    6.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0427   -1.8189    6.4747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3635   -1.5008    4.1436 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7437    0.7120    6.0414 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2907    0.8258    3.3888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8073   -1.8993    5.7665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1646   -1.1760    5.2781 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8993   -0.6211    3.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1409   -3.2590    2.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1049   -3.8954    7.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6107   -2.6116    6.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6496    2.6383    5.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5869    2.2877    6.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0270   -0.7622    5.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2093    0.8304    4.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7098    0.7092    4.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5718    2.2950    4.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1300   -0.5913    2.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
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 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
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   -3.4030   -1.7078    1.8727 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6641    4.9079   -5.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3766    5.4873   -4.6872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8178    3.8264   -5.4923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6128    3.9755    1.8444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6740    3.3888    0.5805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2429    4.9853   -3.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6841    3.3243   -4.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4913    4.7174    2.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6137    3.5437   -0.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4310    4.8723    1.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4921    4.2855    0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5981    2.7837   -0.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7447    2.2595   -0.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4242    3.2751   -1.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5159    5.7581    3.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0145    5.6079    3.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6078    1.7498    0.1832 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1005    3.7750   -1.7495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3408    5.5982    1.6971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7694    5.2981   -6.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0364    6.3288   -4.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2637    3.3743   -6.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4387    3.8550    2.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5470    2.8112    0.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8019    5.4432   -2.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0223    2.4815   -4.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4499    5.1721    3.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6671    3.0826   -1.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6056    2.3790    0.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4777    3.6155    0.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9494    3.0694    0.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4699    1.4625    0.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1218    4.0947   -1.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6276    2.4818   -2.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7199    1.9341   -2.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0104    4.9262    2.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1741    6.6963    2.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2379    5.7921    4.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5348    6.4429    3.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3542    4.6696    3.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    2.5998   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7699    0.9476   -0.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6653    4.9072   -5.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    5.7316   -4.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014    3.5811   -5.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6128    3.9755    1.8444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6740    3.3888    0.5805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606    5.2299   -3.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    3.0794   -4.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4913    4.7174    2.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6137    3.5437   -0.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4310    4.8723    1.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4921    4.2855    0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4917    1.5624   -2.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2187    3.5764   -2.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3771    0.7827   -1.8026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5263    7.7427    2.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5566    6.6602    2.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5242    2.9402   -1.9954 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8821    1.4223   -2.0178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3408    5.5982    1.6971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711    5.2984   -6.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    6.7645   -4.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686    2.9393   -6.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4387    3.8550    2.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5470    2.8112    0.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    5.8795   -2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    2.0449   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4499    5.1721    3.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6671    3.0826   -1.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4580    1.0831   -2.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3355    1.5727   -3.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0205    3.6628   -3.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2499    4.5927   -1.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3137   -0.2256   -2.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5561    0.6806   -0.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7030    2.7139   -0.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5134    7.3560    2.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6141    8.1391    1.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6826    8.5836    3.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5674    7.0535    2.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4670    6.2647    3.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    2.5998   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7419    2.9288   -0.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6653    4.9072   -5.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    5.7316   -4.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014    3.5811   -5.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6175    3.9883    1.8409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8547    3.9875    0.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606    5.2299   -3.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    3.0794   -4.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3176    4.1378    2.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7921    4.1361   -0.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2549    4.2864    1.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4921    4.2855    0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5981    2.7837   -0.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7447    2.2595   -0.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4242    3.2751   -1.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4618    6.4021    3.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5418    5.7597    2.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6078    1.7498    0.1832 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1005    3.7750   -1.7495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9899    4.4303    1.9176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711    5.2984   -6.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    6.7645   -4.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686    2.9393   -6.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4452    3.8728    2.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8666    3.8711    0.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    5.8795   -2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    2.0449   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1396    4.1377    3.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9836    4.1329   -1.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6056    2.3790    0.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4777    3.6155    0.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9494    3.0694    0.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4699    1.4625    0.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1218    4.0947   -1.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6276    2.4818   -2.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7199    1.9341   -2.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4530    5.8390    4.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1276    7.4181    3.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5173    5.7185    2.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5524    6.3230    1.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    2.5998   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7699    0.9476   -0.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
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   -2.1950    5.7316   -4.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4187    3.6152    0.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3785    5.8559   -0.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7434    4.6361   -0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5464    3.1692   -1.5639 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7126    1.6527   -2.3955 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9293    2.6632    0.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6655    2.3588   -3.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1636    4.1999   -2.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1307    4.6263   -1.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6238    0.1943   -2.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6036    0.5938   -1.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
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  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
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 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
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 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6653    4.9072   -5.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    5.7316   -4.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9917    8.2117   -1.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    2.5998   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7419    2.9288   -0.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6653    4.9072   -5.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    5.7316   -4.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014    3.5811   -5.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3639    5.0337    0.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7289    3.8140    0.6991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606    5.2299   -3.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    3.0794   -4.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6887    6.0547   -0.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4187    3.6152    0.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3785    5.8559   -0.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7434    4.6361   -0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7703    3.0104   -0.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5551    2.7147   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4086    3.0535   -2.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5995    8.9034   -2.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0940    8.1967   -0.9472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7993    2.1988    0.2121 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0883    3.5707   -2.1768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7295    6.8611   -1.2899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711    5.2984   -6.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    6.7645   -4.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686    2.9393   -6.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3844    5.1884    0.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2545    3.0193    1.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    5.8795   -2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    2.0449   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1892    7.0025   -0.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9293    2.6632    0.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7730    2.5909   -0.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7815    4.0241   -0.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6271    3.7162    0.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2713    2.0746    0.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0977    3.7163   -2.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4771    2.0621   -2.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8524    1.7473   -1.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8253    8.9400   -2.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4783    8.3910   -2.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9094    9.9263   -1.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8730    8.1636   -0.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2155    8.7095   -0.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    2.5998   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8441    1.2389   -0.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6641    4.9092   -5.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7799    4.4133   -5.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4145    4.9024   -5.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5955    3.9659    1.8630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9148    2.8482    1.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6462    3.9106   -3.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2808    4.3997   -3.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2247    5.2434    1.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8631    3.0080    0.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1729    5.4032    0.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4921    4.2855    0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7322    0.5625   -0.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6178    1.5685   -2.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4461    1.7604    0.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9859    8.7876    0.8429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0337    7.7183    1.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6792    0.9593   -2.1229 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8285    2.3237   -0.1329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8196    6.6562    0.1399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7682    5.2994   -6.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7527    4.4175   -5.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5454    5.2874   -5.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4148    3.8413    2.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2034    1.8537    1.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5211    3.5264   -3.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3034    4.3985   -3.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7592    6.1100    1.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3359    2.1332    0.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7198    0.1483   -0.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0047   -0.2297   -0.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4017    0.8094   -2.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6264    1.8927   -3.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4197    1.4438    1.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201    2.5319    0.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1185    3.5379   -1.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9802    8.3870    0.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0548    9.1881   -0.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1401    9.6285    1.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0371    8.1255    0.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9629    7.3186    2.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    2.5998   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4147    1.6439   -2.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6653    4.9072   -5.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    5.7316   -4.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014    3.5811   -5.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1654    6.3054   -0.9817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0461    4.9586   -1.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606    5.2299   -3.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    3.0794   -4.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0390    7.0269   -0.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8005    4.3331   -1.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7934    6.4014   -0.5327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6741    5.0545   -0.8753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4917    1.5624   -2.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2187    3.5764   -2.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3771    0.7827   -1.8026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6891    8.3517    1.6404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9200    8.1854    0.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5242    2.9402   -1.9954 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8821    1.4223   -2.0178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7012    7.1165   -0.1435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711    5.2984   -6.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    6.7645   -4.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686    2.9393   -6.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1355    6.7926   -1.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9229    4.3970   -1.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    5.8795   -2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    2.0449   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1387    8.0759   -0.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7149    3.2833   -1.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4580    1.0831   -2.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3355    1.5727   -3.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0205    3.6628   -3.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2499    4.5927   -1.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3137   -0.2256   -2.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5561    0.6806   -0.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7030    2.7139   -0.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4853    7.4397    2.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8143    8.5883    1.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8197    9.1827    2.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1182    9.1009    0.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7929    7.9482    1.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    2.5998   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7419    2.9288   -0.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6653    4.9072   -5.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    5.7316   -4.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014    3.5811   -5.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3734    5.0462    0.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1178    4.5241   -0.8376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606    5.2299   -3.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    3.0794   -4.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3140    5.3633    1.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8028    4.3191   -1.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9991    5.1582    0.8629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7434    4.6361   -0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7518    0.7882   -0.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7958    1.3251   -2.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6396    2.2210    0.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6584    5.8315    1.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0398    6.4494    1.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5098    0.7394   -1.7204 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6469    2.7585   -0.0834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9733    5.4708    1.7030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711    5.2984   -6.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    6.7645   -4.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686    2.9393   -6.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3975    5.2061    0.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9424    4.2772   -1.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    5.8795   -2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    2.0449   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5199    5.7699    2.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6108    3.9105   -2.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7471    0.3878   -0.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0216    0.1478    0.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5809    0.6998   -1.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9442    1.3142   -3.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7538    2.2422    1.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4181    2.8648   -0.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1216    3.3938   -1.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3533    5.4918    2.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6370    4.9792    0.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0771    6.5549    0.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3389    6.7870    0.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0596    7.3003    1.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    2.5998   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2351    1.2778   -2.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.9737   -2.6308    0.9190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4030   -1.7078    1.8727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6980   -3.1871    1.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0377   -4.2958    7.8846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7124   -3.9353    7.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5564   -1.3412    2.9189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8514   -2.8205    2.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0745   -3.6095    7.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4238   -2.8884    6.7661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2806   -1.8975    3.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7859   -2.5626    6.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4606   -2.2020    6.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1341   -1.1410    3.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0153   -0.3089    2.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6177   -1.1456    4.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5066   -0.2944    3.7937 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0101   -1.7311    4.8435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9978   -2.6406    5.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3635   -1.5008    4.1436 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0309   -1.3446    2.1522 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6028   -0.1576    4.7069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8073   -1.8993    5.7665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1646   -1.1760    5.2781 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3967   -1.2754    1.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3638   -3.9066    0.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2625   -5.1113    8.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0946   -4.4695    8.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8993   -0.6211    3.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1409   -3.2590    2.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1049   -3.8954    7.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6107   -2.6116    6.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6312   -0.1898    2.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8761   -1.9370    2.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1852   -0.4884    1.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4436    0.6697    2.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1752   -2.1224    4.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4277   -0.9749    5.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1447    0.6307    3.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2594   -0.8864    5.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6204   -1.3463    3.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9282   -2.2807    4.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7529   -3.4832    4.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3884   -3.0235    6.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2875   -2.3340    4.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905   -1.2775    1.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6641    4.9092   -5.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7799    4.4133   -5.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4145    4.9024   -5.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1444    6.3451   -0.9959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0812    6.8000   -1.7757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6462    3.9106   -3.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2808    4.3997   -3.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9726    5.2450   -0.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8460    6.1547   -1.7154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7374    4.5997   -0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6741    5.0545   -0.8753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3945    2.4368    0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8900    1.8380   -0.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3656    3.3453   -1.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3006    1.2928    1.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7363    2.7227    0.9699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4569    1.3260   -0.0087 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0426    3.8357   -1.2833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5826    3.5257    0.7281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7682    5.2994   -6.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7527    4.4175   -5.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5454    5.2874   -5.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1063    6.8478   -1.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2150    7.6563   -2.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5211    3.5264   -3.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3034    4.3985   -3.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8049    4.8957    0.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0224    6.5131   -2.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4046    2.0435    0.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1219    3.0018    1.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2452    2.3772    0.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5703    0.9950   -0.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0172    4.2098   -0.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7205    2.8275   -1.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5680    2.2034   -2.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7745    0.8942    0.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6393    1.2312    2.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1659    0.6561    1.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2618    3.1153    1.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3962    2.7825    0.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    2.5998   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7565    0.7610   -0.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6653    4.9072   -5.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    5.7316   -4.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014    3.5811   -5.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3734    5.0462    0.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1178    4.5241   -0.8376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606    5.2299   -3.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    3.0794   -4.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3140    5.3633    1.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8028    4.3191   -1.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9991    5.1582    0.8629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7434    4.6361   -0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3945    2.4368    0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8900    1.8380   -0.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3656    3.3453   -1.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5638    7.7803    1.9266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4532    6.7966    1.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4569    1.3260   -0.0087 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0426    3.8357   -1.2833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9733    5.4708    1.7030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711    5.2984   -6.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    6.7645   -4.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686    2.9393   -6.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3975    5.2061    0.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9424    4.2772   -1.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    5.8795   -2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    2.0449   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5199    5.7699    2.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6108    3.9105   -2.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1219    3.0018    1.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2452    2.3772    0.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5703    0.9950   -0.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7205    2.8275   -1.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5680    2.2034   -2.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1872    8.8082    1.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6417    6.8998    2.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0564    6.9615    0.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7565    0.7610   -0.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6641    4.9092   -5.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7799    4.4133   -5.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4145    4.9024   -5.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3639    5.0337    0.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7289    3.8140    0.6991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6462    3.9106   -3.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2808    4.3997   -3.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6887    6.0547   -0.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4187    3.6152    0.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3785    5.8559   -0.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7434    4.6361   -0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8404    8.4136    0.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0940    8.1967   -0.9472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6792    0.9593   -2.1229 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8285    2.3237   -0.1329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7295    6.8611   -1.2899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7682    5.2994   -6.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7527    4.4175   -5.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5454    5.2874   -5.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3844    5.1884    0.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2545    3.0193    1.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5211    3.5264   -3.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3034    4.3985   -3.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1892    7.0025   -0.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9293    2.6632    0.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7198    0.1483   -0.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0047   -0.2297   -0.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4017    0.8094   -2.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6264    1.8927   -3.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4197    1.4438    1.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201    2.5319    0.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1185    3.5379   -1.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4363    7.7235    1.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7814    8.2656    0.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0900    9.4404    0.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4950    8.8900   -1.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1526    8.3442   -1.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    2.5998   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4147    1.6439   -2.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6653    4.9072   -5.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    5.7316   -4.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014    3.5811   -5.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3639    5.0337    0.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7289    3.8140    0.6991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606    5.2299   -3.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    3.0794   -4.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6887    6.0547   -0.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4187    3.6152    0.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3785    5.8559   -0.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7434    4.6361   -0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7703    3.0104   -0.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5551    2.7147   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4086    3.0535   -2.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9267    8.4661    0.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9854    7.7776   -0.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7993    2.1988    0.2121 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0883    3.5707   -2.1768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7295    6.8611   -1.2899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711    5.2984   -6.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    6.7645   -4.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686    2.9393   -6.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3844    5.1884    0.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2545    3.0193    1.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    5.8795   -2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    2.0449   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1892    7.0025   -0.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9293    2.6632    0.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7730    2.5909   -0.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7815    4.0241   -0.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6271    3.7162    0.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2713    2.0746    0.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4771    2.0621   -2.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6653    4.9072   -5.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    5.7316   -4.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014    3.5811   -5.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5833    3.9968    1.8823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2743    4.1465    2.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606    5.2299   -3.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    3.0794   -4.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8468    3.9913    0.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2287    4.2909    1.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8012    4.1357   -0.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4921    4.2855    0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7703    3.0104   -0.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5551    2.7147   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4086    3.0535   -2.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9452    2.8730   -3.5755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1945    3.3633   -2.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7993    2.1988    0.2121 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0883    3.5707   -2.1768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0716    4.1300   -1.7345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711    5.2984   -6.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    6.7645   -4.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686    2.9393   -6.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3976    3.8841    2.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0693    4.1508    3.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    5.8795   -2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    2.0449   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8688    3.8741    0.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2116    4.4088    1.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7730    2.5909   -0.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7815    4.0241   -0.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6271    3.7162    0.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2713    2.0746    0.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0977    3.7163   -2.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4771    2.0621   -2.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8524    1.7473   -1.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8120    3.7130   -4.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0518    2.2410   -3.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7830    2.2603   -3.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3268    2.5183   -1.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0870    3.9952   -2.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    2.5998   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8441    1.2389   -0.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6653    4.9072   -5.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    5.7316   -4.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014    3.5811   -5.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1813    3.4639    3.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6141    2.5101    2.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8670    3.0794   -4.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8404    4.7458    2.7776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7058    2.8381    0.9352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9321    5.0739    1.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3649    4.1201    0.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6836    2.0148   -2.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2303    3.7882   -1.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5550    1.0216   -2.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0490    8.4536    0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6110    7.0953    0.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5464    3.1692   -1.5639 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7126    1.6527   -2.3955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5952    6.3289    1.0161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9343    6.7645   -4.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686    2.9393   -6.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1101    3.2084    4.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8794    1.5122    2.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    5.8795   -2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    2.0449   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5041    5.4844    3.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0421    2.0899    0.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6527    1.5345   -2.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6655    2.3588   -3.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1636    4.1999   -2.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1307    4.6263   -1.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6238    0.1943   -2.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6036    0.5938   -1.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8386    2.3830   -0.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7208    8.9908    0.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1990    8.3503   -0.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8017    9.0569   -0.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9373    6.5632   -0.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4596    7.2002    1.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    2.5998   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6364    2.8540   -0.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
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 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6653    4.9072   -5.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    5.7316   -4.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014    3.5811   -5.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0881    3.4065    2.8600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7919    3.1438    1.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606    5.2299   -3.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    3.0794   -4.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8339    4.0143    2.8008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2417    3.4889    0.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2837    4.3593    1.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9875    4.0966    0.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6653    4.9072   -5.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    5.7316   -4.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014    3.5811   -5.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6177    4.0022    1.8430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8238    4.6076    0.6034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606    5.2299   -3.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    3.0794   -4.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3488    3.5386    2.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7610    4.7492   -0.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2861    3.6802    1.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4921    4.2855    0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4917    1.5624   -2.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2187    3.5764   -2.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3771    0.7827   -1.8026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7212    0.9356    1.8848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0026    2.1015    2.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5242    2.9402   -1.9954 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8821    1.4223   -2.0178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0519    3.2222    1.6488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711    5.2984   -6.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    6.7645   -4.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686    2.9393   -6.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4454    3.8921    2.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8115    4.9685    0.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    5.8795   -2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    2.0449   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1949    3.0680    3.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9288    5.2202   -1.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4580    1.0831   -2.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3355    1.5727   -3.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0205    3.6628   -3.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2499    4.5927   -1.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3137   -0.2256   -2.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5561    0.6806   -0.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7030    2.7139   -0.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7691    1.1816    1.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2420    0.6621    0.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6791    0.0518    2.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9553    1.8489    2.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4831    2.3740    3.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    2.5998   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7419    2.9288   -0.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6653    4.9072   -5.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    5.7316   -4.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014    3.5811   -5.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3689    5.0730    0.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8811    5.7218   -0.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606    5.2299   -3.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    3.0794   -4.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5440    4.2057    1.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5684    5.5034   -1.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2313    3.9873    0.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7434    4.6361   -0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7856    0.4845   -1.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4107    1.9289   -2.6986 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2963    1.3310   -0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6062    4.8062    2.9394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2414    3.6806    1.9951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8805    1.2999   -2.4103 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9680    1.9203   -0.3385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4360    3.1371    1.4368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711    5.2984   -6.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    6.7645   -4.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686    2.9393   -6.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3912    5.2432    0.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5233    6.3968   -1.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    5.8795   -2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    2.0449   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9300    3.7035    2.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1953    6.0107   -2.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7657    0.0543   -0.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0958   -0.3485   -1.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1413    1.1463   -2.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3121    2.5637   -3.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1622    0.7018    0.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0137    2.1191    0.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1685    3.5711   -1.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1379    5.6022    2.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2397    4.4376    3.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7078    5.2282    3.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7100    2.8879    2.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6092    4.0508    1.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    2.5998   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5773    2.0306   -2.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00234
  -OEChem-05221216513D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.6653    4.9072   -5.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    5.7316   -4.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014    3.5811   -5.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5833    3.9968    1.8823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2743    4.1465    2.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606    5.2299   -3.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    3.0794   -4.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8468    3.9913    0.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2287    4.2909    1.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    3.9038   -3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8012    4.1357   -0.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4921    4.2855    0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4917    1.5624   -2.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2187    3.5764   -2.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3771    0.7827   -1.8026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    2.7571   -1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9726    1.9126   -1.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1945    3.3633   -2.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.3600   -1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5242    2.9402   -1.9954 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8821    1.4223   -2.0178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0716    4.1300   -1.7345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    4.4292   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711    5.2984   -6.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    6.7645   -4.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686    2.9393   -6.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3976    3.8841    2.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0693    4.1508    3.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    5.8795   -2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    2.0449   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8688    3.8741    0.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2116    4.4088    1.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4580    1.0831   -2.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3355    1.5727   -3.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0205    3.6628   -3.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2499    4.5927   -1.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3137   -0.2256   -2.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5561    0.6806   -0.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7030    2.7139   -0.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0748    1.5188   -2.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8660    1.8035   -0.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8315    1.3023   -2.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0939    3.7510   -1.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3000    3.4706   -3.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    2.5998   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7419    2.9288   -0.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <SYNONYMS>
Reboxetine mesylate

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <CHEMICAL_FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <IUPAC_NAME>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]1CNCCO1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.28

> <ALOGPS_LOGS>
-4.2

> <JCHEM_POLARIZABILITY>
34.17

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

$$$$
DB00235
  -OEChem-05221216513D

 25 26  0     0  0  0  0  0  0999 V2000
    2.0147   -1.5777   -0.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1135    0.5834    2.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7438    2.5128    2.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1878    1.4460    2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8795    3.2889    2.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8716    1.1350    2.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6439   -0.2712    0.8337 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7046   -1.0685    0.6410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2926    0.2707    2.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0694   -0.0438    3.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5602   -1.4139    1.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8649    0.4179    4.6177 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2674   -1.9932   -1.7026 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1025    2.7893    2.6214 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1681   -0.8649    3.0229 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5442   -2.1408    1.6943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2517   -0.4868    2.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2082    2.9800    1.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1781    1.0660    2.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8334    4.3686    2.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0008    0.0010    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2320   -0.2942    5.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3912    1.3959    4.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8284    0.4876    5.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7302   -1.0814    3.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  3  0  0  0  0
  2  4  1  0  0  0  0
  2  6  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4 14  2  0  0  0  0
  5 14  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  2  0  0  0  0
  2 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 20  1  0  0  0  0
  7 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 15 25  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00235

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Milrinone

> <SYNONYMS>
Milrinone Lactate

> <BRANDS>
Corotrop; Corotrope; Milrila; Primacor

> <CHEMICAL_FORMULA>
C12H9N3O

> <MOLECULAR_WEIGHT>
211.2194

> <EXACT_MASS>
211.074561925

> <IUPAC_NAME>
6-methyl-2-oxo-5-(pyridin-4-yl)-1,2-dihydropyridine-3-carbonitrile

> <INCHI_IDENTIFIER>
InChI=1S/C12H9N3O/c1-8-11(9-2-4-14-5-3-9)6-10(7-13)12(16)15-8/h2-6H,1H3,(H,15,16)

> <INCHI_KEY>
InChIKey=PZRHRDRVRGEVNW-UHFFFAOYSA-N

> <SMILES>
CC1=C(C=C(C#N)C(=O)N1)C1=CC=NC=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
1.04

> <JCHEM_LOGP>
0.33

> <ALOGPS_LOGS>
-3

> <JCHEM_POLARIZABILITY>
21.46

> <JCHEM_POLAR_SURFACE_AREA>
65.78

> <JCHEM_REFRACTIVITY>
61.14

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <ALOGPS_SOLUBILITY>
2.09e-01 g/l

$$$$
DB00236
  -OEChem-05221216513D

 32 32  0     0  0  0  0  0  0999 V2000
    2.4034    2.0404    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2719   -1.3717   -3.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -0.0959   -0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280   -1.0867   -1.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9055    1.7545   -1.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    0.7636   -3.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9281    1.4679    1.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8603   -0.7668   -4.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8708    2.4419    2.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7970   -1.7437   -5.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5180    1.2418   -0.6640 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6148   -0.5738   -2.6426 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7727    3.1620   -0.2995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5934   -2.5174   -3.0384 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4843    1.7514    3.7333 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6347   -0.9398   -6.8501 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5863   -0.4661    0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2918   -1.2426   -1.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003   -2.0554   -1.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.7230   -2.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1585    1.9107   -1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5476    1.1337   -3.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1336    0.6672   -3.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3991    0.5104    1.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0575    1.2989    1.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0379   -0.4604   -5.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4124    0.1186   -4.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3597    3.3825    2.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7679    2.6438    1.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6174   -2.0140   -4.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2940   -2.6505   -5.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00236

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pipobroman

> <BRANDS>
Amedel; Vercyte

> <CHEMICAL_FORMULA>
C10H16Br2N2O2

> <MOLECULAR_WEIGHT>
356.054

> <EXACT_MASS>
353.95785306

> <IUPAC_NAME>
3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one

> <INCHI_IDENTIFIER>
InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2

> <INCHI_KEY>
InChIKey=NJBFOOCLYDNZJN-UHFFFAOYSA-N

> <SMILES>
BrCCC(=O)N1CCN(CC1)C(=O)CCBr

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.41

> <ALOGPS_LOGS>
-2.2

> <JCHEM_POLARIZABILITY>
28.44

> <JCHEM_POLAR_SURFACE_AREA>
40.62

> <JCHEM_REFRACTIVITY>
69.45

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

$$$$
DB00236
  -OEChem-05221216513D

 32 32  0     0  0  0  0  0  0999 V2000
    2.4034    2.0404    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2719   -1.3717   -3.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -0.0959   -0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280   -1.0867   -1.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9055    1.7545   -1.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    0.7636   -3.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9281    1.4679    1.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8603   -0.7668   -4.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.6907    1.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7970   -1.7437   -5.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5180    1.2418   -0.6640 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6148   -0.5738   -2.6426 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7727    3.1620   -0.2995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5934   -2.5174   -3.0384 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9379    0.0227    2.7833 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6347   -0.9398   -6.8501 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5863   -0.4661    0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2918   -1.2426   -1.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003   -2.0554   -1.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.7230   -2.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1585    1.9107   -1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5476    1.1337   -3.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1336    0.6672   -3.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1405    0.8589    1.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1311    2.3191    2.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0379   -0.4604   -5.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4124    0.1186   -4.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9712    1.3370    0.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0536   -0.1810    0.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6174   -2.0140   -4.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2940   -2.6505   -5.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00236

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pipobroman

> <BRANDS>
Amedel; Vercyte

> <CHEMICAL_FORMULA>
C10H16Br2N2O2

> <MOLECULAR_WEIGHT>
356.054

> <EXACT_MASS>
353.95785306

> <IUPAC_NAME>
3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one

> <INCHI_IDENTIFIER>
InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2

> <INCHI_KEY>
InChIKey=NJBFOOCLYDNZJN-UHFFFAOYSA-N

> <SMILES>
BrCCC(=O)N1CCN(CC1)C(=O)CCBr

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.41

> <ALOGPS_LOGS>
-2.2

> <JCHEM_POLARIZABILITY>
28.44

> <JCHEM_POLAR_SURFACE_AREA>
40.62

> <JCHEM_REFRACTIVITY>
69.45

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

$$$$
DB00236
  -OEChem-05221216513D

 32 32  0     0  0  0  0  0  0999 V2000
    2.4034    2.0404    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2719   -1.3717   -3.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -0.0959   -0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280   -1.0867   -1.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9055    1.7545   -1.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    0.7636   -3.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9281    1.4679    1.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8603   -0.7668   -4.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8708    2.4419    2.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0117   -1.0690   -5.8087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5180    1.2418   -0.6640 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6148   -0.5738   -2.6426 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7727    3.1620   -0.2995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5934   -2.5174   -3.0384 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4843    1.7514    3.7333 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7860   -0.3705   -7.4450 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5863   -0.4661    0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2918   -1.2426   -1.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003   -2.0554   -1.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.7230   -2.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1585    1.9107   -1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5476    1.1337   -3.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1336    0.6672   -3.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3991    0.5104    1.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0575    1.2989    1.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9866    0.3024   -4.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8416   -1.2260   -4.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3597    3.3825    2.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7679    2.6438    1.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1009   -2.1485   -5.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0088   -0.6257   -5.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00236

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pipobroman

> <BRANDS>
Amedel; Vercyte

> <CHEMICAL_FORMULA>
C10H16Br2N2O2

> <MOLECULAR_WEIGHT>
356.054

> <EXACT_MASS>
353.95785306

> <IUPAC_NAME>
3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one

> <INCHI_IDENTIFIER>
InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2

> <INCHI_KEY>
InChIKey=NJBFOOCLYDNZJN-UHFFFAOYSA-N

> <SMILES>
BrCCC(=O)N1CCN(CC1)C(=O)CCBr

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.41

> <ALOGPS_LOGS>
-2.2

> <JCHEM_POLARIZABILITY>
28.44

> <JCHEM_POLAR_SURFACE_AREA>
40.62

> <JCHEM_REFRACTIVITY>
69.45

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

$$$$
DB00236
  -OEChem-05221216513D

 32 32  0     0  0  0  0  0  0999 V2000
   -0.8493    0.8335   -2.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5892   -1.7828   -0.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6369    0.6778   -2.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5794    0.3278   -1.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0168   -0.5997   -0.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1100   -1.6598   -0.8427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5276    1.7933   -3.8557 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3703   -3.2238    0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7942    2.2579   -4.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6742   -3.8632    0.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2415    0.3292   -2.0265 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556   -1.0770   -0.7822 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0245    0.5464   -2.4975 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7227   -1.3006   -0.3199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3981    3.5688   -5.9226 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.3897   -5.6978    1.0264 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.6558    1.7660   -2.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9939    0.1986   -3.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6245    0.4833   -1.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3896    0.9905   -0.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9656   -1.0821   -1.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0039    0.0005    0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9129   -2.3254    0.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0840   -2.2971   -1.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1591    1.2955   -4.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0198    2.6420   -3.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8994   -3.7343   -0.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6778   -3.2100    0.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4493    2.7671   -3.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3426    1.4463   -5.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1076   -3.3365    1.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4063   -3.9102   -0.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00236

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pipobroman

> <BRANDS>
Amedel; Vercyte

> <CHEMICAL_FORMULA>
C10H16Br2N2O2

> <MOLECULAR_WEIGHT>
356.054

> <EXACT_MASS>
353.95785306

> <IUPAC_NAME>
3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one

> <INCHI_IDENTIFIER>
InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2

> <INCHI_KEY>
InChIKey=NJBFOOCLYDNZJN-UHFFFAOYSA-N

> <SMILES>
BrCCC(=O)N1CCN(CC1)C(=O)CCBr

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.41

> <ALOGPS_LOGS>
-2.2

> <JCHEM_POLARIZABILITY>
28.44

> <JCHEM_POLAR_SURFACE_AREA>
40.62

> <JCHEM_REFRACTIVITY>
69.45

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

$$$$
DB00236
  -OEChem-05221216513D

 32 32  0     0  0  0  0  0  0999 V2000
    2.4034    2.0404    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2719   -1.3717   -3.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -0.0959   -0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280   -1.0867   -1.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9055    1.7545   -1.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    0.7636   -3.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9281    1.4679    1.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8603   -0.7668   -4.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8708    2.4419    2.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7970   -1.7437   -5.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5180    1.2418   -0.6640 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6148   -0.5738   -2.6426 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7727    3.1620   -0.2995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5934   -2.5174   -3.0384 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4843    1.7514    3.7333 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8381   -3.3391   -5.8640 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5863   -0.4661    0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2918   -1.2426   -1.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003   -2.0554   -1.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.7230   -2.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1585    1.9107   -1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5476    1.1337   -3.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1336    0.6672   -3.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3991    0.5104    1.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0575    1.2989    1.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0379   -0.4604   -5.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4124    0.1186   -4.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3597    3.3825    2.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7679    2.6438    1.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2253   -1.3076   -6.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6014   -2.0865   -4.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00236

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pipobroman

> <BRANDS>
Amedel; Vercyte

> <CHEMICAL_FORMULA>
C10H16Br2N2O2

> <MOLECULAR_WEIGHT>
356.054

> <EXACT_MASS>
353.95785306

> <IUPAC_NAME>
3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one

> <INCHI_IDENTIFIER>
InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2

> <INCHI_KEY>
InChIKey=NJBFOOCLYDNZJN-UHFFFAOYSA-N

> <SMILES>
BrCCC(=O)N1CCN(CC1)C(=O)CCBr

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.41

> <ALOGPS_LOGS>
-2.2

> <JCHEM_POLARIZABILITY>
28.44

> <JCHEM_POLAR_SURFACE_AREA>
40.62

> <JCHEM_REFRACTIVITY>
69.45

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

$$$$
DB00236
  -OEChem-05221216513D

 32 32  0     0  0  0  0  0  0999 V2000
    2.4034    2.0404    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2719   -1.3717   -3.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -0.0959   -0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280   -1.0867   -1.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9055    1.7545   -1.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    0.7636   -3.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9281    1.4679    1.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8603   -0.7668   -4.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8708    2.4419    2.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7970   -1.7437   -5.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5180    1.2418   -0.6640 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6148   -0.5738   -2.6426 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7727    3.1620   -0.2995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5934   -2.5174   -3.0384 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4374    2.7656    0.9014 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6347   -0.9398   -6.8501 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5863   -0.4661    0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2918   -1.2426   -1.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003   -2.0554   -1.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.7230   -2.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1585    1.9107   -1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5476    1.1337   -3.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1336    0.6672   -3.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3991    0.5104    1.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0575    1.2989    1.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0379   -0.4604   -5.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4124    0.1186   -4.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529    2.0292    2.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4161    3.4187    2.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6174   -2.0140   -4.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2940   -2.6505   -5.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00236

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pipobroman

> <BRANDS>
Amedel; Vercyte

> <CHEMICAL_FORMULA>
C10H16Br2N2O2

> <MOLECULAR_WEIGHT>
356.054

> <EXACT_MASS>
353.95785306

> <IUPAC_NAME>
3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one

> <INCHI_IDENTIFIER>
InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2

> <INCHI_KEY>
InChIKey=NJBFOOCLYDNZJN-UHFFFAOYSA-N

> <SMILES>
BrCCC(=O)N1CCN(CC1)C(=O)CCBr

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.41

> <ALOGPS_LOGS>
-2.2

> <JCHEM_POLARIZABILITY>
28.44

> <JCHEM_POLAR_SURFACE_AREA>
40.62

> <JCHEM_REFRACTIVITY>
69.45

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

$$$$
DB00236
  -OEChem-05221216513D

 32 32  0     0  0  0  0  0  0999 V2000
    0.5145    1.0180   -2.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3318    3.5304    2.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6221    0.8988    0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2121    1.7478    1.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4415    3.0906   -1.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2884    3.6329    0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5976   -0.4891   -2.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1005    4.8288    2.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5737   -1.0182   -3.8887 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4299    5.2845    3.9109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5276    1.6325   -1.2190 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9657    3.0011    1.3036 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4354    1.6263   -3.5418 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0616    3.0083    3.6261 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7731   -2.9577   -3.9087 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.5021    6.9127    3.8785 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.6752    0.5819    0.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0224   -0.0233    0.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8517    2.0180    1.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3392    1.1720    2.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6004    3.4148   -1.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7977    3.4921   -2.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3536    3.5264   -0.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1067    4.7149    0.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2217   -0.8732   -1.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5455   -0.7441   -1.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5075    5.5582    1.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0202    4.6263    1.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4185   -0.6263   -4.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3596   -0.7965   -4.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0392    4.5372    4.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5420    5.5091    4.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00236

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pipobroman

> <BRANDS>
Amedel; Vercyte

> <CHEMICAL_FORMULA>
C10H16Br2N2O2

> <MOLECULAR_WEIGHT>
356.054

> <EXACT_MASS>
353.95785306

> <IUPAC_NAME>
3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one

> <INCHI_IDENTIFIER>
InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2

> <INCHI_KEY>
InChIKey=NJBFOOCLYDNZJN-UHFFFAOYSA-N

> <SMILES>
BrCCC(=O)N1CCN(CC1)C(=O)CCBr

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.41

> <ALOGPS_LOGS>
-2.2

> <JCHEM_POLARIZABILITY>
28.44

> <JCHEM_POLAR_SURFACE_AREA>
40.62

> <JCHEM_REFRACTIVITY>
69.45

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

$$$$
DB00236
  -OEChem-05221216513D

 32 32  0     0  0  0  0  0  0999 V2000
    2.4034    2.0404    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2719   -1.3717   -3.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -0.0959   -0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280   -1.0867   -1.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9055    1.7545   -1.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    0.7636   -3.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7356    3.3858   -0.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8603   -0.7668   -4.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7011    4.1330    0.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7970   -1.7437   -5.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5180    1.2418   -0.6640 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6148   -0.5738   -2.6426 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9136    1.7122    1.1319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5934   -2.5174   -3.0384 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2097    5.8357   -0.4494 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6347   -0.9398   -6.8501 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5863   -0.4661    0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2918   -1.2426   -1.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003   -2.0554   -1.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.7230   -2.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1585    1.9107   -1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5476    1.1337   -3.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1336    0.6672   -3.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8018    3.9259   -0.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1987    3.1873   -1.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0379   -0.4604   -5.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4124    0.1186   -4.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6311    3.5702    0.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2855    4.3654    1.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6174   -2.0140   -4.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2940   -2.6505   -5.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00236

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pipobroman

> <BRANDS>
Amedel; Vercyte

> <CHEMICAL_FORMULA>
C10H16Br2N2O2

> <MOLECULAR_WEIGHT>
356.054

> <EXACT_MASS>
353.95785306

> <IUPAC_NAME>
3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one

> <INCHI_IDENTIFIER>
InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2

> <INCHI_KEY>
InChIKey=NJBFOOCLYDNZJN-UHFFFAOYSA-N

> <SMILES>
BrCCC(=O)N1CCN(CC1)C(=O)CCBr

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.41

> <ALOGPS_LOGS>
-2.2

> <JCHEM_POLARIZABILITY>
28.44

> <JCHEM_POLAR_SURFACE_AREA>
40.62

> <JCHEM_REFRACTIVITY>
69.45

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

$$$$
DB00236
  -OEChem-05221216513D

 32 32  0     0  0  0  0  0  0999 V2000
    2.4034    2.0404    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2719   -1.3717   -3.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -0.0959   -0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280   -1.0867   -1.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9055    1.7545   -1.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    0.7636   -3.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9281    1.4679    1.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5415   -2.7487   -2.8117 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8708    2.4419    2.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5158   -3.4915   -3.6950 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5180    1.2418   -0.6640 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6148   -0.5738   -2.6426 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7727    3.1620   -0.2995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8311   -1.0186   -4.4049 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4843    1.7514    3.7333 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8016   -5.3064   -3.0420 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5863   -0.4661    0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2918   -1.2426   -1.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003   -2.0554   -1.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.7230   -2.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1585    1.9107   -1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5476    1.1337   -3.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1336    0.6672   -3.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3991    0.5104    1.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0575    1.2989    1.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9004   -2.6380   -1.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4187   -3.2670   -2.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3597    3.3825    2.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7679    2.6438    1.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1151   -3.5989   -4.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5010   -3.0186   -3.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00236

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pipobroman

> <BRANDS>
Amedel; Vercyte

> <CHEMICAL_FORMULA>
C10H16Br2N2O2

> <MOLECULAR_WEIGHT>
356.054

> <EXACT_MASS>
353.95785306

> <IUPAC_NAME>
3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one

> <INCHI_IDENTIFIER>
InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2

> <INCHI_KEY>
InChIKey=NJBFOOCLYDNZJN-UHFFFAOYSA-N

> <SMILES>
BrCCC(=O)N1CCN(CC1)C(=O)CCBr

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.41

> <ALOGPS_LOGS>
-2.2

> <JCHEM_POLARIZABILITY>
28.44

> <JCHEM_POLAR_SURFACE_AREA>
40.62

> <JCHEM_REFRACTIVITY>
69.45

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

$$$$
DB00236
  -OEChem-05221216513D

 32 32  0     0  0  0  0  0  0999 V2000
    2.4034    2.0404    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2719   -1.3717   -3.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -0.0959   -0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280   -1.0867   -1.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9055    1.7545   -1.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    0.7636   -3.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9281    1.4679    1.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8603   -0.7668   -4.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8708    2.4419    2.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1454   -0.0399   -4.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5180    1.2418   -0.6640 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6148   -0.5738   -2.6426 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7727    3.1620   -0.2995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5934   -2.5174   -3.0384 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4843    1.7514    3.7333 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8678    0.8243   -5.8862 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5863   -0.4661    0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2918   -1.2426   -1.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003   -2.0554   -1.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.7230   -2.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1585    1.9107   -1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5476    1.1337   -3.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1336    0.6672   -3.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3991    0.5104    1.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0575    1.2989    1.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9975   -1.5651   -5.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1181   -0.0618   -4.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3597    3.3825    2.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7679    2.6438    1.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9662    0.7636   -3.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9302   -0.7015   -3.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00236

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pipobroman

> <BRANDS>
Amedel; Vercyte

> <CHEMICAL_FORMULA>
C10H16Br2N2O2

> <MOLECULAR_WEIGHT>
356.054

> <EXACT_MASS>
353.95785306

> <IUPAC_NAME>
3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one

> <INCHI_IDENTIFIER>
InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2

> <INCHI_KEY>
InChIKey=NJBFOOCLYDNZJN-UHFFFAOYSA-N

> <SMILES>
BrCCC(=O)N1CCN(CC1)C(=O)CCBr

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.41

> <ALOGPS_LOGS>
-2.2

> <JCHEM_POLARIZABILITY>
28.44

> <JCHEM_POLAR_SURFACE_AREA>
40.62

> <JCHEM_REFRACTIVITY>
69.45

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

$$$$
DB00236
  -OEChem-05221216513D

 32 32  0     0  0  0  0  0  0999 V2000
    0.5145    1.0180   -2.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3318    3.5304    2.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6221    0.8988    0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2121    1.7478    1.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4415    3.0906   -1.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2884    3.6329    0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5976   -0.4891   -2.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1005    4.8288    2.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7847   -1.0954   -2.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4299    5.2845    3.9109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5276    1.6325   -1.2190 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9657    3.0011    1.3036 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4354    1.6263   -3.5418 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0616    3.0083    3.6261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6943   -3.0408   -2.5172 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.5021    6.9127    3.8785 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.6752    0.5819    0.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0224   -0.0233    0.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8517    2.0180    1.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3392    1.1720    2.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6004    3.4148   -1.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7977    3.4921   -2.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3536    3.5264   -0.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1067    4.7149    0.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2233   -0.7938   -1.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0907   -0.7671   -3.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5075    5.5582    1.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0202    4.6263    1.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3763   -0.7823   -3.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3245   -0.8542   -1.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0392    4.5372    4.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5420    5.5091    4.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00236

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pipobroman

> <BRANDS>
Amedel; Vercyte

> <CHEMICAL_FORMULA>
C10H16Br2N2O2

> <MOLECULAR_WEIGHT>
356.054

> <EXACT_MASS>
353.95785306

> <IUPAC_NAME>
3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one

> <INCHI_IDENTIFIER>
InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2

> <INCHI_KEY>
InChIKey=NJBFOOCLYDNZJN-UHFFFAOYSA-N

> <SMILES>
BrCCC(=O)N1CCN(CC1)C(=O)CCBr

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.41

> <ALOGPS_LOGS>
-2.2

> <JCHEM_POLARIZABILITY>
28.44

> <JCHEM_POLAR_SURFACE_AREA>
40.62

> <JCHEM_REFRACTIVITY>
69.45

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

$$$$
DB00236
  -OEChem-05221216513D

 32 32  0     0  0  0  0  0  0999 V2000
   -0.8493    0.8335   -2.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5892   -1.7828   -0.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6369    0.6778   -2.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5794    0.3278   -1.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0168   -0.5997   -0.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1100   -1.6598   -0.8427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5276    1.7933   -3.8557 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3703   -3.2238    0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5658    1.6986   -4.9485 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6742   -3.8632    0.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2415    0.3292   -2.0265 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556   -1.0770   -0.7822 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0245    0.5464   -2.4975 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7227   -1.3006   -0.3199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5679   -0.0775   -5.7530 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.3897   -5.6978    1.0264 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.6558    1.7660   -2.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9939    0.1986   -3.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6245    0.4833   -1.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3896    0.9905   -0.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9656   -1.0821   -1.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0039    0.0005    0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9129   -2.3254    0.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0840   -2.2971   -1.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4790    1.5727   -4.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5404    2.7918   -3.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8994   -3.7343   -0.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6778   -3.2100    0.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3352    2.3930   -5.7610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5834    1.8786   -4.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1076   -3.3365    1.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4063   -3.9102   -0.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00236

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pipobroman

> <BRANDS>
Amedel; Vercyte

> <CHEMICAL_FORMULA>
C10H16Br2N2O2

> <MOLECULAR_WEIGHT>
356.054

> <EXACT_MASS>
353.95785306

> <IUPAC_NAME>
3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one

> <INCHI_IDENTIFIER>
InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2

> <INCHI_KEY>
InChIKey=NJBFOOCLYDNZJN-UHFFFAOYSA-N

> <SMILES>
BrCCC(=O)N1CCN(CC1)C(=O)CCBr

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.41

> <ALOGPS_LOGS>
-2.2

> <JCHEM_POLARIZABILITY>
28.44

> <JCHEM_POLAR_SURFACE_AREA>
40.62

> <JCHEM_REFRACTIVITY>
69.45

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

$$$$
DB00236
  -OEChem-05221216513D

 32 32  0     0  0  0  0  0  0999 V2000
    2.4034    2.0404    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2719   -1.3717   -3.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -0.0959   -0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280   -1.0867   -1.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9055    1.7545   -1.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    0.7636   -3.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9281    1.4679    1.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8603   -0.7668   -4.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.6907    1.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0117   -1.0690   -5.8087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5180    1.2418   -0.6640 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6148   -0.5738   -2.6426 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7727    3.1620   -0.2995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5934   -2.5174   -3.0384 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9379    0.0227    2.7833 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7860   -0.3705   -7.4450 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5863   -0.4661    0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2918   -1.2426   -1.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003   -2.0554   -1.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.7230   -2.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1585    1.9107   -1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5476    1.1337   -3.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1336    0.6672   -3.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1405    0.8589    1.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1311    2.3191    2.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9866    0.3024   -4.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8416   -1.2260   -4.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9712    1.3370    0.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0536   -0.1810    0.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1009   -2.1485   -5.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0088   -0.6257   -5.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00236

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pipobroman

> <BRANDS>
Amedel; Vercyte

> <CHEMICAL_FORMULA>
C10H16Br2N2O2

> <MOLECULAR_WEIGHT>
356.054

> <EXACT_MASS>
353.95785306

> <IUPAC_NAME>
3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one

> <INCHI_IDENTIFIER>
InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2

> <INCHI_KEY>
InChIKey=NJBFOOCLYDNZJN-UHFFFAOYSA-N

> <SMILES>
BrCCC(=O)N1CCN(CC1)C(=O)CCBr

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.41

> <ALOGPS_LOGS>
-2.2

> <JCHEM_POLARIZABILITY>
28.44

> <JCHEM_POLAR_SURFACE_AREA>
40.62

> <JCHEM_REFRACTIVITY>
69.45

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

$$$$
DB00236
  -OEChem-05221216513D

 32 32  0     0  0  0  0  0  0999 V2000
    2.4034    2.0404    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2719   -1.3717   -3.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -0.0959   -0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280   -1.0867   -1.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9055    1.7545   -1.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    0.7636   -3.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9281    1.4679    1.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8603   -0.7668   -4.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2252    2.5726    2.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7970   -1.7437   -5.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5180    1.2418   -0.6640 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6148   -0.5738   -2.6426 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7727    3.1620   -0.2995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5934   -2.5174   -3.0384 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6385    3.6577    2.6631 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6347   -0.9398   -6.8501 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5863   -0.4661    0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2918   -1.2426   -1.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003   -2.0554   -1.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.7230   -2.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1585    1.9107   -1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5476    1.1337   -3.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1336    0.6672   -3.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8042    0.8619    1.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1401    0.8223    1.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0379   -0.4604   -5.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4124    0.1186   -4.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9763    3.2576    1.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5536    2.2008    3.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6174   -2.0140   -4.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2940   -2.6505   -5.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00236

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pipobroman

> <BRANDS>
Amedel; Vercyte

> <CHEMICAL_FORMULA>
C10H16Br2N2O2

> <MOLECULAR_WEIGHT>
356.054

> <EXACT_MASS>
353.95785306

> <IUPAC_NAME>
3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one

> <INCHI_IDENTIFIER>
InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2

> <INCHI_KEY>
InChIKey=NJBFOOCLYDNZJN-UHFFFAOYSA-N

> <SMILES>
BrCCC(=O)N1CCN(CC1)C(=O)CCBr

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.41

> <ALOGPS_LOGS>
-2.2

> <JCHEM_POLARIZABILITY>
28.44

> <JCHEM_POLAR_SURFACE_AREA>
40.62

> <JCHEM_REFRACTIVITY>
69.45

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

$$$$
DB00236
  -OEChem-05221216513D

 32 32  0     0  0  0  0  0  0999 V2000
    2.4034    2.0404    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2719   -1.3717   -3.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -0.0959   -0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280   -1.0867   -1.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9055    1.7545   -1.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    0.7636   -3.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9281    1.4679    1.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8603   -0.7668   -4.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0243    1.8432    2.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7970   -1.7437   -5.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5180    1.2418   -0.6640 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6148   -0.5738   -2.6426 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7727    3.1620   -0.2995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5934   -2.5174   -3.0384 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6418    1.0321    4.1626 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6347   -0.9398   -6.8501 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5863   -0.4661    0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2918   -1.2426   -1.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003   -2.0554   -1.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.7230   -2.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1585    1.9107   -1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5476    1.1337   -3.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1336    0.6672   -3.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9505    1.8206    1.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9380    0.3843    1.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0379   -0.4604   -5.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4124    0.1186   -4.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0138    1.4582    2.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9815    2.9215    2.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6174   -2.0140   -4.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2940   -2.6505   -5.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00236

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pipobroman

> <BRANDS>
Amedel; Vercyte

> <CHEMICAL_FORMULA>
C10H16Br2N2O2

> <MOLECULAR_WEIGHT>
356.054

> <EXACT_MASS>
353.95785306

> <IUPAC_NAME>
3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one

> <INCHI_IDENTIFIER>
InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2

> <INCHI_KEY>
InChIKey=NJBFOOCLYDNZJN-UHFFFAOYSA-N

> <SMILES>
BrCCC(=O)N1CCN(CC1)C(=O)CCBr

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.41

> <ALOGPS_LOGS>
-2.2

> <JCHEM_POLARIZABILITY>
28.44

> <JCHEM_POLAR_SURFACE_AREA>
40.62

> <JCHEM_REFRACTIVITY>
69.45

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

$$$$
DB00236
  -OEChem-05221216513D

 32 32  0     0  0  0  0  0  0999 V2000
    2.4034    2.0404    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2719   -1.3717   -3.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -0.0959   -0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280   -1.0867   -1.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9055    1.7545   -1.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    0.7636   -3.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9281    1.4679    1.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8603   -0.7668   -4.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.6907    1.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7970   -1.7437   -5.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5180    1.2418   -0.6640 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6148   -0.5738   -2.6426 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7727    3.1620   -0.2995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5934   -2.5174   -3.0384 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9379    0.0227    2.7833 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8381   -3.3391   -5.8640 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5863   -0.4661    0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2918   -1.2426   -1.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003   -2.0554   -1.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.7230   -2.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1585    1.9107   -1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5476    1.1337   -3.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1336    0.6672   -3.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1405    0.8589    1.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1311    2.3191    2.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0379   -0.4604   -5.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4124    0.1186   -4.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9712    1.3370    0.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0536   -0.1810    0.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2253   -1.3076   -6.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6014   -2.0865   -4.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00236

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pipobroman

> <BRANDS>
Amedel; Vercyte

> <CHEMICAL_FORMULA>
C10H16Br2N2O2

> <MOLECULAR_WEIGHT>
356.054

> <EXACT_MASS>
353.95785306

> <IUPAC_NAME>
3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one

> <INCHI_IDENTIFIER>
InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2

> <INCHI_KEY>
InChIKey=NJBFOOCLYDNZJN-UHFFFAOYSA-N

> <SMILES>
BrCCC(=O)N1CCN(CC1)C(=O)CCBr

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.41

> <ALOGPS_LOGS>
-2.2

> <JCHEM_POLARIZABILITY>
28.44

> <JCHEM_POLAR_SURFACE_AREA>
40.62

> <JCHEM_REFRACTIVITY>
69.45

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

$$$$
DB00236
  -OEChem-05221216513D

 32 32  0     0  0  0  0  0  0999 V2000
   -0.8493    0.8335   -2.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5892   -1.7828   -0.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6369    0.6778   -2.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5794    0.3278   -1.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0168   -0.5997   -0.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1100   -1.6598   -0.8427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5276    1.7933   -3.8557 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3703   -3.2238    0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7942    2.2579   -4.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0633   -3.3303    1.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2415    0.3292   -2.0265 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556   -1.0770   -0.7822 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0245    0.5464   -2.4975 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7227   -1.3006   -0.3199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3981    3.5688   -5.9226 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.6882   -5.1772    1.9904 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.6558    1.7660   -2.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9939    0.1986   -3.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6245    0.4833   -1.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3896    0.9905   -0.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9656   -1.0821   -1.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0039    0.0005    0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9129   -2.3254    0.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0840   -2.2971   -1.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1591    1.2955   -4.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0198    2.6420   -3.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2559   -3.7902   -0.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5174   -3.5737   -0.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4493    2.7671   -3.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3426    1.4463   -5.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1605   -2.7655    1.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8894   -2.9981    2.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00236

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pipobroman

> <BRANDS>
Amedel; Vercyte

> <CHEMICAL_FORMULA>
C10H16Br2N2O2

> <MOLECULAR_WEIGHT>
356.054

> <EXACT_MASS>
353.95785306

> <IUPAC_NAME>
3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one

> <INCHI_IDENTIFIER>
InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2

> <INCHI_KEY>
InChIKey=NJBFOOCLYDNZJN-UHFFFAOYSA-N

> <SMILES>
BrCCC(=O)N1CCN(CC1)C(=O)CCBr

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.41

> <ALOGPS_LOGS>
-2.2

> <JCHEM_POLARIZABILITY>
28.44

> <JCHEM_POLAR_SURFACE_AREA>
40.62

> <JCHEM_REFRACTIVITY>
69.45

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

$$$$
DB00236
  -OEChem-05221216513D

 32 32  0     0  0  0  0  0  0999 V2000
    2.4034    2.0404    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2719   -1.3717   -3.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -0.0959   -0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280   -1.0867   -1.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9055    1.7545   -1.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    0.7636   -3.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9281    1.4679    1.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8603   -0.7668   -4.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8708    2.4419    2.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1454   -0.0399   -4.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5180    1.2418   -0.6640 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6148   -0.5738   -2.6426 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7727    3.1620   -0.2995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5934   -2.5174   -3.0384 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4843    1.7514    3.7333 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4923   -1.2750   -3.6148 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5863   -0.4661    0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2918   -1.2426   -1.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003   -2.0554   -1.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.7230   -2.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1585    1.9107   -1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5476    1.1337   -3.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1336    0.6672   -3.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3991    0.5104    1.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0575    1.2989    1.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9975   -1.5651   -5.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1181   -0.0618   -4.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3597    3.3825    2.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7679    2.6438    1.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5744    0.3999   -5.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0223    0.7354   -3.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00236

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pipobroman

> <BRANDS>
Amedel; Vercyte

> <CHEMICAL_FORMULA>
C10H16Br2N2O2

> <MOLECULAR_WEIGHT>
356.054

> <EXACT_MASS>
353.95785306

> <IUPAC_NAME>
3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one

> <INCHI_IDENTIFIER>
InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2

> <INCHI_KEY>
InChIKey=NJBFOOCLYDNZJN-UHFFFAOYSA-N

> <SMILES>
BrCCC(=O)N1CCN(CC1)C(=O)CCBr

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.41

> <ALOGPS_LOGS>
-2.2

> <JCHEM_POLARIZABILITY>
28.44

> <JCHEM_POLAR_SURFACE_AREA>
40.62

> <JCHEM_REFRACTIVITY>
69.45

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

$$$$
DB00236
  -OEChem-05221216513D

 32 32  0     0  0  0  0  0  0999 V2000
    2.4034    2.0404    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2719   -1.3717   -3.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -0.0959   -0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280   -1.0867   -1.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9055    1.7545   -1.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    0.7636   -3.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9281    1.4679    1.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8603   -0.7668   -4.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8708    2.4419    2.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0117   -1.0690   -5.8087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5180    1.2418   -0.6640 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6148   -0.5738   -2.6426 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7727    3.1620   -0.2995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5934   -2.5174   -3.0384 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4374    2.7656    0.9014 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7860   -0.3705   -7.4450 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5863   -0.4661    0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2918   -1.2426   -1.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003   -2.0554   -1.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.7230   -2.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1585    1.9107   -1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5476    1.1337   -3.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1336    0.6672   -3.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3991    0.5104    1.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0575    1.2989    1.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9866    0.3024   -4.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8416   -1.2260   -4.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529    2.0292    2.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4161    3.4187    2.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1009   -2.1485   -5.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0088   -0.6257   -5.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00236

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pipobroman

> <BRANDS>
Amedel; Vercyte

> <CHEMICAL_FORMULA>
C10H16Br2N2O2

> <MOLECULAR_WEIGHT>
356.054

> <EXACT_MASS>
353.95785306

> <IUPAC_NAME>
3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one

> <INCHI_IDENTIFIER>
InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2

> <INCHI_KEY>
InChIKey=NJBFOOCLYDNZJN-UHFFFAOYSA-N

> <SMILES>
BrCCC(=O)N1CCN(CC1)C(=O)CCBr

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.41

> <ALOGPS_LOGS>
-2.2

> <JCHEM_POLARIZABILITY>
28.44

> <JCHEM_POLAR_SURFACE_AREA>
40.62

> <JCHEM_REFRACTIVITY>
69.45

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

$$$$
DB00236
  -OEChem-05221216513D

 32 32  0     0  0  0  0  0  0999 V2000
    2.4034    2.0404    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2719   -1.3717   -3.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -0.0959   -0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280   -1.0867   -1.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9055    1.7545   -1.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    0.7636   -3.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9281    1.4679    1.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8603   -0.7668   -4.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8708    2.4419    2.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7970   -1.7437   -5.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5180    1.2418   -0.6640 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6148   -0.5738   -2.6426 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7727    3.1620   -0.2995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5934   -2.5174   -3.0384 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4374    2.7656    0.9014 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8381   -3.3391   -5.8640 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5863   -0.4661    0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2918   -1.2426   -1.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003   -2.0554   -1.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.7230   -2.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1585    1.9107   -1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5476    1.1337   -3.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1336    0.6672   -3.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3991    0.5104    1.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0575    1.2989    1.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0379   -0.4604   -5.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4124    0.1186   -4.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529    2.0292    2.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4161    3.4187    2.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2253   -1.3076   -6.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6014   -2.0865   -4.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00236

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pipobroman

> <BRANDS>
Amedel; Vercyte

> <CHEMICAL_FORMULA>
C10H16Br2N2O2

> <MOLECULAR_WEIGHT>
356.054

> <EXACT_MASS>
353.95785306

> <IUPAC_NAME>
3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one

> <INCHI_IDENTIFIER>
InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2

> <INCHI_KEY>
InChIKey=NJBFOOCLYDNZJN-UHFFFAOYSA-N

> <SMILES>
BrCCC(=O)N1CCN(CC1)C(=O)CCBr

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.41

> <ALOGPS_LOGS>
-2.2

> <JCHEM_POLARIZABILITY>
28.44

> <JCHEM_POLAR_SURFACE_AREA>
40.62

> <JCHEM_REFRACTIVITY>
69.45

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

$$$$
DB00236
  -OEChem-05221216513D

 32 32  0     0  0  0  0  0  0999 V2000
    0.5145    1.0180   -2.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3318    3.5304    2.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6221    0.8988    0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2121    1.7478    1.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4415    3.0906   -1.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2884    3.6329    0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5976   -0.4891   -2.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1005    4.8288    2.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5737   -1.0182   -3.8887 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0298    4.9239    3.6959 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5276    1.6325   -1.2190 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9657    3.0011    1.3036 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4354    1.6263   -3.5418 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0616    3.0083    3.6261 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7731   -2.9577   -3.9087 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.2530    3.4062    3.7441 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.6752    0.5819    0.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0224   -0.0233    0.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8517    2.0180    1.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3392    1.1720    2.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6004    3.4148   -1.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7977    3.4921   -2.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3536    3.5264   -0.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1067    4.7149    0.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2217   -0.8732   -1.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5455   -0.7441   -1.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3807    5.6464    2.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6787    4.8190    1.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4185   -0.6263   -4.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3596   -0.7965   -4.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4661    4.8816    4.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6515    5.8236    3.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00236

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pipobroman

> <BRANDS>
Amedel; Vercyte

> <CHEMICAL_FORMULA>
C10H16Br2N2O2

> <MOLECULAR_WEIGHT>
356.054

> <EXACT_MASS>
353.95785306

> <IUPAC_NAME>
3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one

> <INCHI_IDENTIFIER>
InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2

> <INCHI_KEY>
InChIKey=NJBFOOCLYDNZJN-UHFFFAOYSA-N

> <SMILES>
BrCCC(=O)N1CCN(CC1)C(=O)CCBr

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.41

> <ALOGPS_LOGS>
-2.2

> <JCHEM_POLARIZABILITY>
28.44

> <JCHEM_POLAR_SURFACE_AREA>
40.62

> <JCHEM_REFRACTIVITY>
69.45

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

$$$$
DB00236
  -OEChem-05221216513D

 32 32  0     0  0  0  0  0  0999 V2000
   -0.8493    0.8335   -2.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5892   -1.7828   -0.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6369    0.6778   -2.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5794    0.3278   -1.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0168   -0.5997   -0.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1100   -1.6598   -0.8427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5276    1.7933   -3.8557 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3703   -3.2238    0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7942    2.2579   -4.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5238   -4.1278   -1.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2415    0.3292   -2.0265 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556   -1.0770   -0.7822 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0245    0.5464   -2.4975 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7227   -1.3006   -0.3199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3981    3.5688   -5.9226 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.3341   -5.9998   -0.6736 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.6558    1.7660   -2.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9939    0.1986   -3.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3896    0.9905   -0.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9656   -1.0821   -1.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0039    0.0005    0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9129   -2.3254    0.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0840   -2.2971   -1.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1591    1.2955   -4.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0198    2.6420   -3.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3868   -3.3020    0.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1344   -3.4586    0.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4493    2.7671   -3.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3426    1.4463   -5.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5264   -4.0360   -1.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7766   -3.9406   -1.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
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  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00236

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pipobroman

> <BRANDS>
Amedel; Vercyte

> <CHEMICAL_FORMULA>
C10H16Br2N2O2

> <MOLECULAR_WEIGHT>
356.054

> <EXACT_MASS>
353.95785306

> <IUPAC_NAME>
3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one

> <INCHI_IDENTIFIER>
InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2

> <INCHI_KEY>
InChIKey=NJBFOOCLYDNZJN-UHFFFAOYSA-N

> <SMILES>
BrCCC(=O)N1CCN(CC1)C(=O)CCBr

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.41

> <ALOGPS_LOGS>
-2.2

> <JCHEM_POLARIZABILITY>
28.44

> <JCHEM_POLAR_SURFACE_AREA>
40.62

> <JCHEM_REFRACTIVITY>
69.45

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

$$$$
DB00236
  -OEChem-05221216513D

 32 32  0     0  0  0  0  0  0999 V2000
    0.5145    1.0180   -2.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3318    3.5304    2.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6221    0.8988    0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2121    1.7478    1.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4415    3.0906   -1.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2884    3.6329    0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5976   -0.4891   -2.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1005    4.8288    2.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7847   -1.0954   -2.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1541    6.0052    2.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5276    1.6325   -1.2190 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9657    3.0011    1.3036 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4354    1.6263   -3.5418 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0616    3.0083    3.6261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6943   -3.0408   -2.5172 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.1385    7.6876    2.5996 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.6752    0.5819    0.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0224   -0.0233    0.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8517    2.0180    1.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3392    1.1720    2.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6004    3.4148   -1.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7977    3.4921   -2.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3536    3.5264   -0.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1067    4.7149    0.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2233   -0.7938   -1.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0907   -0.7671   -3.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7311    4.8253    1.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7349    4.8317    3.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3763   -0.7823   -3.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3245   -0.8542   -1.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5517    5.9853    3.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4964    6.0564    1.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00236

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pipobroman

> <BRANDS>
Amedel; Vercyte

> <CHEMICAL_FORMULA>
C10H16Br2N2O2

> <MOLECULAR_WEIGHT>
356.054

> <EXACT_MASS>
353.95785306

> <IUPAC_NAME>
3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one

> <INCHI_IDENTIFIER>
InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2

> <INCHI_KEY>
InChIKey=NJBFOOCLYDNZJN-UHFFFAOYSA-N

> <SMILES>
BrCCC(=O)N1CCN(CC1)C(=O)CCBr

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.41

> <ALOGPS_LOGS>
-2.2

> <JCHEM_POLARIZABILITY>
28.44

> <JCHEM_POLAR_SURFACE_AREA>
40.62

> <JCHEM_REFRACTIVITY>
69.45

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

$$$$
DB00236
  -OEChem-05221216513D

 32 32  0     0  0  0  0  0  0999 V2000
   -0.8493    0.8335   -2.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5892   -1.7828   -0.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6369    0.6778   -2.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5794    0.3278   -1.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0168   -0.5997   -0.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1100   -1.6598   -0.8427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5276    1.7933   -3.8557 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3703   -3.2238    0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7942    2.2579   -4.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0633   -3.3303    1.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2415    0.3292   -2.0265 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556   -1.0770   -0.7822 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0245    0.5464   -2.4975 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7227   -1.3006   -0.3199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3981    3.5688   -5.9226 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.5705   -2.7096    2.5604 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.6558    1.7660   -2.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9939    0.1986   -3.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6245    0.4833   -1.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3896    0.9905   -0.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9656   -1.0821   -1.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0039    0.0005    0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9129   -2.3254    0.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0840   -2.2971   -1.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1591    1.2955   -4.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0198    2.6420   -3.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2559   -3.7902   -0.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5174   -3.5737   -0.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4493    2.7671   -3.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3426    1.4463   -5.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9043   -4.3734    1.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1998   -2.7313    1.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00236

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pipobroman

> <BRANDS>
Amedel; Vercyte

> <CHEMICAL_FORMULA>
C10H16Br2N2O2

> <MOLECULAR_WEIGHT>
356.054

> <EXACT_MASS>
353.95785306

> <IUPAC_NAME>
3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one

> <INCHI_IDENTIFIER>
InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2

> <INCHI_KEY>
InChIKey=NJBFOOCLYDNZJN-UHFFFAOYSA-N

> <SMILES>
BrCCC(=O)N1CCN(CC1)C(=O)CCBr

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.41

> <ALOGPS_LOGS>
-2.2

> <JCHEM_POLARIZABILITY>
28.44

> <JCHEM_POLAR_SURFACE_AREA>
40.62

> <JCHEM_REFRACTIVITY>
69.45

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

$$$$
DB00236
  -OEChem-05221216513D

 32 32  0     0  0  0  0  0  0999 V2000
    0.5145    1.0180   -2.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3318    3.5304    2.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6221    0.8988    0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2121    1.7478    1.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4415    3.0906   -1.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2884    3.6329    0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5976   -0.4891   -2.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1005    4.8288    2.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5737   -1.0182   -3.8887 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4299    5.2845    3.9109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5276    1.6325   -1.2190 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9657    3.0011    1.3036 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4354    1.6263   -3.5418 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0616    3.0083    3.6261 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7731   -2.9577   -3.9087 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.8039    5.6528    4.9220 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.6752    0.5819    0.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0224   -0.0233    0.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8517    2.0180    1.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3392    1.1720    2.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6004    3.4148   -1.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7977    3.4921   -2.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3536    3.5264   -0.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1067    4.7149    0.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2217   -0.8732   -1.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5455   -0.7441   -1.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5075    5.5582    1.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0202    4.6263    1.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4185   -0.6263   -4.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3596   -0.7965   -4.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9869    6.2252    3.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9898    4.5397    4.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00236

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pipobroman

> <BRANDS>
Amedel; Vercyte

> <CHEMICAL_FORMULA>
C10H16Br2N2O2

> <MOLECULAR_WEIGHT>
356.054

> <EXACT_MASS>
353.95785306

> <IUPAC_NAME>
3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one

> <INCHI_IDENTIFIER>
InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2

> <INCHI_KEY>
InChIKey=NJBFOOCLYDNZJN-UHFFFAOYSA-N

> <SMILES>
BrCCC(=O)N1CCN(CC1)C(=O)CCBr

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.41

> <ALOGPS_LOGS>
-2.2

> <JCHEM_POLARIZABILITY>
28.44

> <JCHEM_POLAR_SURFACE_AREA>
40.62

> <JCHEM_REFRACTIVITY>
69.45

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

$$$$
DB00236
  -OEChem-05221216513D

 32 32  0     0  0  0  0  0  0999 V2000
    2.4034    2.0404    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2719   -1.3717   -3.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -0.0959   -0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280   -1.0867   -1.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9055    1.7545   -1.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    0.7636   -3.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9281    1.4679    1.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5415   -2.7487   -2.8117 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.6907    1.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5158   -3.4915   -3.6950 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5180    1.2418   -0.6640 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6148   -0.5738   -2.6426 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7727    3.1620   -0.2995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8311   -1.0186   -4.4049 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9379    0.0227    2.7833 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8016   -5.3064   -3.0420 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5863   -0.4661    0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2918   -1.2426   -1.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003   -2.0554   -1.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.7230   -2.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1585    1.9107   -1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5476    1.1337   -3.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1336    0.6672   -3.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1405    0.8589    1.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1311    2.3191    2.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9004   -2.6380   -1.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4187   -3.2670   -2.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9712    1.3370    0.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0536   -0.1810    0.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1151   -3.5989   -4.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5010   -3.0186   -3.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00236

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pipobroman

> <BRANDS>
Amedel; Vercyte

> <CHEMICAL_FORMULA>
C10H16Br2N2O2

> <MOLECULAR_WEIGHT>
356.054

> <EXACT_MASS>
353.95785306

> <IUPAC_NAME>
3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one

> <INCHI_IDENTIFIER>
InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2

> <INCHI_KEY>
InChIKey=NJBFOOCLYDNZJN-UHFFFAOYSA-N

> <SMILES>
BrCCC(=O)N1CCN(CC1)C(=O)CCBr

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.41

> <ALOGPS_LOGS>
-2.2

> <JCHEM_POLARIZABILITY>
28.44

> <JCHEM_POLAR_SURFACE_AREA>
40.62

> <JCHEM_REFRACTIVITY>
69.45

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

$$$$
DB00236
  -OEChem-05221216513D

 32 32  0     0  0  0  0  0  0999 V2000
    2.4034    2.0404    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2719   -1.3717   -3.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -0.0959   -0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280   -1.0867   -1.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9055    1.7545   -1.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    0.7636   -3.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4336    1.3217    0.8916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8603   -0.7668   -4.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3067    0.4511    0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7970   -1.7437   -5.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5180    1.2418   -0.6640 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6148   -0.5738   -2.6426 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894    3.2740    0.0468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5934   -2.5174   -3.0384 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1702    1.5074   -1.3739 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6347   -0.9398   -6.8501 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5863   -0.4661    0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2918   -1.2426   -1.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003   -2.0554   -1.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.7230   -2.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1585    1.9107   -1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5476    1.1337   -3.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1336    0.6672   -3.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9095    0.7556    1.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0374    2.0964    1.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0379   -0.4604   -5.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4124    0.1186   -4.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7052   -0.2970   -0.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1078   -0.0456    0.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6174   -2.0140   -4.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2940   -2.6505   -5.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00236

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pipobroman

> <BRANDS>
Amedel; Vercyte

> <CHEMICAL_FORMULA>
C10H16Br2N2O2

> <MOLECULAR_WEIGHT>
356.054

> <EXACT_MASS>
353.95785306

> <IUPAC_NAME>
3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one

> <INCHI_IDENTIFIER>
InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2

> <INCHI_KEY>
InChIKey=NJBFOOCLYDNZJN-UHFFFAOYSA-N

> <SMILES>
BrCCC(=O)N1CCN(CC1)C(=O)CCBr

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.41

> <ALOGPS_LOGS>
-2.2

> <JCHEM_POLARIZABILITY>
28.44

> <JCHEM_POLAR_SURFACE_AREA>
40.62

> <JCHEM_REFRACTIVITY>
69.45

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

$$$$
DB00236
  -OEChem-05221216513D

 32 32  0     0  0  0  0  0  0999 V2000
    2.4034    2.0404    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2719   -1.3717   -3.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -0.0959   -0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280   -1.0867   -1.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9055    1.7545   -1.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    0.7636   -3.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9281    1.4679    1.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8603   -0.7668   -4.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.6907    1.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1454   -0.0399   -4.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5180    1.2418   -0.6640 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6148   -0.5738   -2.6426 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7727    3.1620   -0.2995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5934   -2.5174   -3.0384 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9379    0.0227    2.7833 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8678    0.8243   -5.8862 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5863   -0.4661    0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2918   -1.2426   -1.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003   -2.0554   -1.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.7230   -2.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1585    1.9107   -1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5476    1.1337   -3.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1336    0.6672   -3.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1405    0.8589    1.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1311    2.3191    2.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9975   -1.5651   -5.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1181   -0.0618   -4.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9712    1.3370    0.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0536   -0.1810    0.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9662    0.7636   -3.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9302   -0.7015   -3.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00236

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pipobroman

> <BRANDS>
Amedel; Vercyte

> <CHEMICAL_FORMULA>
C10H16Br2N2O2

> <MOLECULAR_WEIGHT>
356.054

> <EXACT_MASS>
353.95785306

> <IUPAC_NAME>
3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one

> <INCHI_IDENTIFIER>
InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2

> <INCHI_KEY>
InChIKey=NJBFOOCLYDNZJN-UHFFFAOYSA-N

> <SMILES>
BrCCC(=O)N1CCN(CC1)C(=O)CCBr

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.41

> <ALOGPS_LOGS>
-2.2

> <JCHEM_POLARIZABILITY>
28.44

> <JCHEM_POLAR_SURFACE_AREA>
40.62

> <JCHEM_REFRACTIVITY>
69.45

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

$$$$
DB00236
  -OEChem-05221216513D

 32 32  0     0  0  0  0  0  0999 V2000
    2.4034    2.0404    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2719   -1.3717   -3.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -0.0959   -0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280   -1.0867   -1.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9055    1.7545   -1.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    0.7636   -3.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7356    3.3858   -0.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8603   -0.7668   -4.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7011    4.1330    0.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7970   -1.7437   -5.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5180    1.2418   -0.6640 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6148   -0.5738   -2.6426 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9136    1.7122    1.1319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5934   -2.5174   -3.0384 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2097    5.8357   -0.4494 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8381   -3.3391   -5.8640 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5863   -0.4661    0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2918   -1.2426   -1.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003   -2.0554   -1.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.7230   -2.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1585    1.9107   -1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5476    1.1337   -3.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1336    0.6672   -3.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8018    3.9259   -0.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1987    3.1873   -1.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0379   -0.4604   -5.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4124    0.1186   -4.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6311    3.5702    0.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2855    4.3654    1.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2253   -1.3076   -6.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6014   -2.0865   -4.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00236

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pipobroman

> <BRANDS>
Amedel; Vercyte

> <CHEMICAL_FORMULA>
C10H16Br2N2O2

> <MOLECULAR_WEIGHT>
356.054

> <EXACT_MASS>
353.95785306

> <IUPAC_NAME>
3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one

> <INCHI_IDENTIFIER>
InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2

> <INCHI_KEY>
InChIKey=NJBFOOCLYDNZJN-UHFFFAOYSA-N

> <SMILES>
BrCCC(=O)N1CCN(CC1)C(=O)CCBr

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.41

> <ALOGPS_LOGS>
-2.2

> <JCHEM_POLARIZABILITY>
28.44

> <JCHEM_POLAR_SURFACE_AREA>
40.62

> <JCHEM_REFRACTIVITY>
69.45

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

$$$$
DB00236
  -OEChem-05221216513D

 32 32  0     0  0  0  0  0  0999 V2000
    2.4034    2.0404    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2719   -1.3717   -3.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -0.0959   -0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280   -1.0867   -1.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9055    1.7545   -1.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    0.7636   -3.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9281    1.4679    1.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0769   -2.3707   -2.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8708    2.4419    2.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4127   -2.6169   -3.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5180    1.2418   -0.6640 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6148   -0.5738   -2.6426 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7727    3.1620   -0.2995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4258   -1.3056   -4.5857 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4843    1.7514    3.7333 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4790   -0.9851   -3.2731 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5863   -0.4661    0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2918   -1.2426   -1.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003   -2.0554   -1.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.7230   -2.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1585    1.9107   -1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5476    1.1337   -3.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1336    0.6672   -3.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3991    0.5104    1.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0575    1.2989    1.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1737   -1.9948   -1.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4932   -3.2925   -2.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3597    3.3825    2.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7679    2.6438    1.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9987   -3.3411   -2.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3228   -2.9554   -4.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00236

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pipobroman

> <BRANDS>
Amedel; Vercyte

> <CHEMICAL_FORMULA>
C10H16Br2N2O2

> <MOLECULAR_WEIGHT>
356.054

> <EXACT_MASS>
353.95785306

> <IUPAC_NAME>
3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one

> <INCHI_IDENTIFIER>
InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2

> <INCHI_KEY>
InChIKey=NJBFOOCLYDNZJN-UHFFFAOYSA-N

> <SMILES>
BrCCC(=O)N1CCN(CC1)C(=O)CCBr

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.41

> <ALOGPS_LOGS>
-2.2

> <JCHEM_POLARIZABILITY>
28.44

> <JCHEM_POLAR_SURFACE_AREA>
40.62

> <JCHEM_REFRACTIVITY>
69.45

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

$$$$
DB00236
  -OEChem-05221216513D

 32 32  0     0  0  0  0  0  0999 V2000
   -0.8493    0.8335   -2.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5892   -1.7828   -0.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6369    0.6778   -2.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5794    0.3278   -1.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0168   -0.5997   -0.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1100   -1.6598   -0.8427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5276    1.7933   -3.8557 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3703   -3.2238    0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5658    1.6986   -4.9485 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6043   -4.0446   -0.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2415    0.3292   -2.0265 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556   -1.0770   -0.7822 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0245    0.5464   -2.4975 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7227   -1.3006   -0.3199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5679   -0.0775   -5.7530 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.9911   -4.0645   -2.1866 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.6558    1.7660   -2.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9939    0.1986   -3.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6245    0.4833   -1.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3896    0.9905   -0.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9656   -1.0821   -1.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0039    0.0005    0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9129   -2.3254    0.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0840   -2.2971   -1.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4790    1.5727   -4.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5404    2.7918   -3.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4886   -3.5870   -0.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1689   -3.2223    1.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3352    2.3930   -5.7610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5834    1.8786   -4.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4486   -5.0892    0.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5012   -3.6609    0.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00236

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pipobroman

> <BRANDS>
Amedel; Vercyte

> <CHEMICAL_FORMULA>
C10H16Br2N2O2

> <MOLECULAR_WEIGHT>
356.054

> <EXACT_MASS>
353.95785306

> <IUPAC_NAME>
3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one

> <INCHI_IDENTIFIER>
InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2

> <INCHI_KEY>
InChIKey=NJBFOOCLYDNZJN-UHFFFAOYSA-N

> <SMILES>
BrCCC(=O)N1CCN(CC1)C(=O)CCBr

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.41

> <ALOGPS_LOGS>
-2.2

> <JCHEM_POLARIZABILITY>
28.44

> <JCHEM_POLAR_SURFACE_AREA>
40.62

> <JCHEM_REFRACTIVITY>
69.45

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

$$$$
DB00236
  -OEChem-05221216513D

 32 32  0     0  0  0  0  0  0999 V2000
   -0.8493    0.8335   -2.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5892   -1.7828   -0.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6369    0.6778   -2.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5794    0.3278   -1.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0168   -0.5997   -0.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1100   -1.6598   -0.8427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5276    1.7933   -3.8557 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3703   -3.2238    0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5658    1.6986   -4.9485 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0633   -3.3303    1.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2415    0.3292   -2.0265 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556   -1.0770   -0.7822 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0245    0.5464   -2.4975 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7227   -1.3006   -0.3199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5679   -0.0775   -5.7530 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.6882   -5.1772    1.9904 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.6558    1.7660   -2.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9939    0.1986   -3.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6245    0.4833   -1.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3896    0.9905   -0.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9656   -1.0821   -1.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0039    0.0005    0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9129   -2.3254    0.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0840   -2.2971   -1.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4790    1.5727   -4.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5404    2.7918   -3.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2559   -3.7902   -0.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5174   -3.5737   -0.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3352    2.3930   -5.7610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5834    1.8786   -4.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1605   -2.7655    1.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8894   -2.9981    2.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00236

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pipobroman

> <BRANDS>
Amedel; Vercyte

> <CHEMICAL_FORMULA>
C10H16Br2N2O2

> <MOLECULAR_WEIGHT>
356.054

> <EXACT_MASS>
353.95785306

> <IUPAC_NAME>
3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one

> <INCHI_IDENTIFIER>
InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2

> <INCHI_KEY>
InChIKey=NJBFOOCLYDNZJN-UHFFFAOYSA-N

> <SMILES>
BrCCC(=O)N1CCN(CC1)C(=O)CCBr

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.41

> <ALOGPS_LOGS>
-2.2

> <JCHEM_POLARIZABILITY>
28.44

> <JCHEM_POLAR_SURFACE_AREA>
40.62

> <JCHEM_REFRACTIVITY>
69.45

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

$$$$
DB00236
  -OEChem-05221216513D

 32 32  0     0  0  0  0  0  0999 V2000
    0.5145    1.0180   -2.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3318    3.5304    2.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4415    3.0906   -1.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2884    3.6329    0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6221    0.8988    0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2121    1.7478    1.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6002   -0.4890   -2.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0961    4.8314    2.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2889   -0.9778   -3.7266 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1459    6.0046    2.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5276    1.6325   -1.2190 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9657    3.0011    1.3036 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4335    1.6262   -3.5417 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0649    3.0064    3.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0652   -0.1914   -3.8948 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.1248    7.6902    2.6025 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6195    3.3355   -0.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7382    3.5812   -2.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3573    3.4371   -0.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1735    4.7263    0.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6414    0.5097    0.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8708    1.9183    1.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4237    1.2082    2.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4097   -0.8846   -2.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1864   -0.7636   -1.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7255    4.8309    1.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7318    4.8355    3.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7386   -0.6632   -4.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4264   -2.0627   -3.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5449    5.9818    3.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4868    6.0544    1.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00236

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pipobroman

> <BRANDS>
Amedel; Vercyte

> <CHEMICAL_FORMULA>
C10H16Br2N2O2

> <MOLECULAR_WEIGHT>
356.054

> <EXACT_MASS>
353.95785306

> <IUPAC_NAME>
3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one

> <INCHI_IDENTIFIER>
InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2

> <INCHI_KEY>
InChIKey=NJBFOOCLYDNZJN-UHFFFAOYSA-N

> <SMILES>
BrCCC(=O)N1CCN(CC1)C(=O)CCBr

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.41

> <ALOGPS_LOGS>
-2.2

> <JCHEM_POLARIZABILITY>
28.44

> <JCHEM_POLAR_SURFACE_AREA>
40.62

> <JCHEM_REFRACTIVITY>
69.45

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

$$$$
DB00236
  -OEChem-05221216513D

 32 32  0     0  0  0  0  0  0999 V2000
    2.4034    2.0404    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2719   -1.3717   -3.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -0.0959   -0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280   -1.0867   -1.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9055    1.7545   -1.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    0.7636   -3.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9281    1.4679    1.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8603   -0.7668   -4.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8708    2.4419    2.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1454   -0.0399   -4.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5180    1.2418   -0.6640 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6148   -0.5738   -2.6426 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7727    3.1620   -0.2995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5934   -2.5174   -3.0384 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4374    2.7656    0.9014 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8678    0.8243   -5.8862 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5863   -0.4661    0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2918   -1.2426   -1.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003   -2.0554   -1.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.7230   -2.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1585    1.9107   -1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5476    1.1337   -3.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1336    0.6672   -3.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3991    0.5104    1.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0575    1.2989    1.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9975   -1.5651   -5.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1181   -0.0618   -4.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529    2.0292    2.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4161    3.4187    2.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9662    0.7636   -3.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9302   -0.7015   -3.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00236

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pipobroman

> <BRANDS>
Amedel; Vercyte

> <CHEMICAL_FORMULA>
C10H16Br2N2O2

> <MOLECULAR_WEIGHT>
356.054

> <EXACT_MASS>
353.95785306

> <IUPAC_NAME>
3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one

> <INCHI_IDENTIFIER>
InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2

> <INCHI_KEY>
InChIKey=NJBFOOCLYDNZJN-UHFFFAOYSA-N

> <SMILES>
BrCCC(=O)N1CCN(CC1)C(=O)CCBr

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.41

> <ALOGPS_LOGS>
-2.2

> <JCHEM_POLARIZABILITY>
28.44

> <JCHEM_POLAR_SURFACE_AREA>
40.62

> <JCHEM_REFRACTIVITY>
69.45

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

$$$$
DB00236
  -OEChem-05221216513D

 32 32  0     0  0  0  0  0  0999 V2000
    0.5145    1.0180   -2.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3318    3.5304    2.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6221    0.8988    0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2121    1.7478    1.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4415    3.0906   -1.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2884    3.6329    0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5976   -0.4891   -2.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1005    4.8288    2.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7847   -1.0954   -2.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4299    5.2845    3.9109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5276    1.6325   -1.2190 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9657    3.0011    1.3036 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4354    1.6263   -3.5418 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0616    3.0083    3.6261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6943   -3.0408   -2.5172 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.8039    5.6528    4.9220 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.6752    0.5819    0.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0224   -0.0233    0.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8517    2.0180    1.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3392    1.1720    2.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6004    3.4148   -1.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7977    3.4921   -2.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3536    3.5264   -0.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1067    4.7149    0.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2233   -0.7938   -1.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0907   -0.7671   -3.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5075    5.5582    1.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0202    4.6263    1.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3763   -0.7823   -3.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3245   -0.8542   -1.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9869    6.2252    3.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9898    4.5397    4.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00236

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pipobroman

> <BRANDS>
Amedel; Vercyte

> <CHEMICAL_FORMULA>
C10H16Br2N2O2

> <MOLECULAR_WEIGHT>
356.054

> <EXACT_MASS>
353.95785306

> <IUPAC_NAME>
3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one

> <INCHI_IDENTIFIER>
InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2

> <INCHI_KEY>
InChIKey=NJBFOOCLYDNZJN-UHFFFAOYSA-N

> <SMILES>
BrCCC(=O)N1CCN(CC1)C(=O)CCBr

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.41

> <ALOGPS_LOGS>
-2.2

> <JCHEM_POLARIZABILITY>
28.44

> <JCHEM_POLAR_SURFACE_AREA>
40.62

> <JCHEM_REFRACTIVITY>
69.45

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

$$$$
DB00236
  -OEChem-05221216513D

 32 32  0     0  0  0  0  0  0999 V2000
    2.4034    2.0404    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2719   -1.3717   -3.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -0.0959   -0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280   -1.0867   -1.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9055    1.7545   -1.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    0.7636   -3.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9281    1.4679    1.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8603   -0.7668   -4.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.6907    1.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1454   -0.0399   -4.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5180    1.2418   -0.6640 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6148   -0.5738   -2.6426 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7727    3.1620   -0.2995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5934   -2.5174   -3.0384 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9379    0.0227    2.7833 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4923   -1.2750   -3.6148 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5863   -0.4661    0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2918   -1.2426   -1.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003   -2.0554   -1.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.7230   -2.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1585    1.9107   -1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5476    1.1337   -3.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1336    0.6672   -3.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1405    0.8589    1.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1311    2.3191    2.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9975   -1.5651   -5.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1181   -0.0618   -4.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9712    1.3370    0.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0536   -0.1810    0.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5744    0.3999   -5.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0223    0.7354   -3.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00236

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pipobroman

> <BRANDS>
Amedel; Vercyte

> <CHEMICAL_FORMULA>
C10H16Br2N2O2

> <MOLECULAR_WEIGHT>
356.054

> <EXACT_MASS>
353.95785306

> <IUPAC_NAME>
3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one

> <INCHI_IDENTIFIER>
InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2

> <INCHI_KEY>
InChIKey=NJBFOOCLYDNZJN-UHFFFAOYSA-N

> <SMILES>
BrCCC(=O)N1CCN(CC1)C(=O)CCBr

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.41

> <ALOGPS_LOGS>
-2.2

> <JCHEM_POLARIZABILITY>
28.44

> <JCHEM_POLAR_SURFACE_AREA>
40.62

> <JCHEM_REFRACTIVITY>
69.45

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

$$$$
DB00236
  -OEChem-05221216513D

 32 32  0     0  0  0  0  0  0999 V2000
    0.5145    1.0180   -2.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3318    3.5304    2.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6221    0.8988    0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2121    1.7478    1.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4415    3.0906   -1.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2884    3.6329    0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5976   -0.4891   -2.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1005    4.8288    2.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0383   -0.9395   -2.5282 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4299    5.2845    3.9109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5276    1.6325   -1.2190 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9657    3.0011    1.3036 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4354    1.6263   -3.5418 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0616    3.0083    3.6261 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1626   -2.8833   -2.4388 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.5021    6.9127    3.8785 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.6752    0.5819    0.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0224   -0.0233    0.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8517    2.0180    1.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3392    1.1720    2.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6004    3.4148   -1.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7977    3.4921   -2.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3536    3.5264   -0.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1067    4.7149    0.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0091   -0.8583   -3.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1383   -0.8225   -1.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5075    5.5582    1.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0202    4.6263    1.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5920   -0.5657   -1.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5481   -0.6375   -3.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0392    4.5372    4.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5420    5.5091    4.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00236

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pipobroman

> <BRANDS>
Amedel; Vercyte

> <CHEMICAL_FORMULA>
C10H16Br2N2O2

> <MOLECULAR_WEIGHT>
356.054

> <EXACT_MASS>
353.95785306

> <IUPAC_NAME>
3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one

> <INCHI_IDENTIFIER>
InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2

> <INCHI_KEY>
InChIKey=NJBFOOCLYDNZJN-UHFFFAOYSA-N

> <SMILES>
BrCCC(=O)N1CCN(CC1)C(=O)CCBr

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.41

> <ALOGPS_LOGS>
-2.2

> <JCHEM_POLARIZABILITY>
28.44

> <JCHEM_POLAR_SURFACE_AREA>
40.62

> <JCHEM_REFRACTIVITY>
69.45

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

$$$$
DB00236
  -OEChem-05221216513D

 32 32  0     0  0  0  0  0  0999 V2000
    2.4034    2.0404    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2719   -1.3717   -3.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -0.0959   -0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280   -1.0867   -1.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9055    1.7545   -1.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    0.7636   -3.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9281    1.4679    1.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8603   -0.7668   -4.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2252    2.5726    2.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0117   -1.0690   -5.8087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5180    1.2418   -0.6640 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6148   -0.5738   -2.6426 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7727    3.1620   -0.2995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5934   -2.5174   -3.0384 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6385    3.6577    2.6631 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7860   -0.3705   -7.4450 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5863   -0.4661    0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2918   -1.2426   -1.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003   -2.0554   -1.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.7230   -2.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1585    1.9107   -1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5476    1.1337   -3.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1336    0.6672   -3.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8042    0.8619    1.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1401    0.8223    1.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9866    0.3024   -4.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8416   -1.2260   -4.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9763    3.2576    1.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5536    2.2008    3.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1009   -2.1485   -5.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0088   -0.6257   -5.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00236

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pipobroman

> <BRANDS>
Amedel; Vercyte

> <CHEMICAL_FORMULA>
C10H16Br2N2O2

> <MOLECULAR_WEIGHT>
356.054

> <EXACT_MASS>
353.95785306

> <IUPAC_NAME>
3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one

> <INCHI_IDENTIFIER>
InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2

> <INCHI_KEY>
InChIKey=NJBFOOCLYDNZJN-UHFFFAOYSA-N

> <SMILES>
BrCCC(=O)N1CCN(CC1)C(=O)CCBr

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.41

> <ALOGPS_LOGS>
-2.2

> <JCHEM_POLARIZABILITY>
28.44

> <JCHEM_POLAR_SURFACE_AREA>
40.62

> <JCHEM_REFRACTIVITY>
69.45

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

$$$$
DB00236
  -OEChem-05221216513D

 32 32  0     0  0  0  0  0  0999 V2000
    2.4034    2.0404    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2719   -1.3717   -3.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -0.0959   -0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280   -1.0867   -1.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9055    1.7545   -1.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    0.7636   -3.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9281    1.4679    1.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8603   -0.7668   -4.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0243    1.8432    2.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0117   -1.0690   -5.8087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5180    1.2418   -0.6640 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6148   -0.5738   -2.6426 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7727    3.1620   -0.2995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5934   -2.5174   -3.0384 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6418    1.0321    4.1626 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7860   -0.3705   -7.4450 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5863   -0.4661    0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2918   -1.2426   -1.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003   -2.0554   -1.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.7230   -2.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1585    1.9107   -1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5476    1.1337   -3.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1336    0.6672   -3.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9505    1.8206    1.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9380    0.3843    1.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9866    0.3024   -4.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8416   -1.2260   -4.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0138    1.4582    2.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9815    2.9215    2.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1009   -2.1485   -5.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0088   -0.6257   -5.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00236

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pipobroman

> <BRANDS>
Amedel; Vercyte

> <CHEMICAL_FORMULA>
C10H16Br2N2O2

> <MOLECULAR_WEIGHT>
356.054

> <EXACT_MASS>
353.95785306

> <IUPAC_NAME>
3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one

> <INCHI_IDENTIFIER>
InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2

> <INCHI_KEY>
InChIKey=NJBFOOCLYDNZJN-UHFFFAOYSA-N

> <SMILES>
BrCCC(=O)N1CCN(CC1)C(=O)CCBr

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.41

> <ALOGPS_LOGS>
-2.2

> <JCHEM_POLARIZABILITY>
28.44

> <JCHEM_POLAR_SURFACE_AREA>
40.62

> <JCHEM_REFRACTIVITY>
69.45

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

$$$$
DB00236
  -OEChem-05221216513D

 32 32  0     0  0  0  0  0  0999 V2000
    2.4034    2.0404    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2719   -1.3717   -3.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -0.0959   -0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280   -1.0867   -1.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9055    1.7545   -1.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    0.7636   -3.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9281    1.4679    1.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8603   -0.7668   -4.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2252    2.5726    2.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7970   -1.7437   -5.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5180    1.2418   -0.6640 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6148   -0.5738   -2.6426 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7727    3.1620   -0.2995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5934   -2.5174   -3.0384 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6385    3.6577    2.6631 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8381   -3.3391   -5.8640 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5863   -0.4661    0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2918   -1.2426   -1.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003   -2.0554   -1.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.7230   -2.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1585    1.9107   -1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5476    1.1337   -3.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1336    0.6672   -3.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8042    0.8619    1.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1401    0.8223    1.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0379   -0.4604   -5.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4124    0.1186   -4.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9763    3.2576    1.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5536    2.2008    3.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2253   -1.3076   -6.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6014   -2.0865   -4.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00236

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pipobroman

> <BRANDS>
Amedel; Vercyte

> <CHEMICAL_FORMULA>
C10H16Br2N2O2

> <MOLECULAR_WEIGHT>
356.054

> <EXACT_MASS>
353.95785306

> <IUPAC_NAME>
3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one

> <INCHI_IDENTIFIER>
InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2

> <INCHI_KEY>
InChIKey=NJBFOOCLYDNZJN-UHFFFAOYSA-N

> <SMILES>
BrCCC(=O)N1CCN(CC1)C(=O)CCBr

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.41

> <ALOGPS_LOGS>
-2.2

> <JCHEM_POLARIZABILITY>
28.44

> <JCHEM_POLAR_SURFACE_AREA>
40.62

> <JCHEM_REFRACTIVITY>
69.45

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

$$$$
DB00236
  -OEChem-05221216513D

 32 32  0     0  0  0  0  0  0999 V2000
   -0.8493    0.8335   -2.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5892   -1.7828   -0.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6369    0.6778   -2.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5794    0.3278   -1.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0168   -0.5997   -0.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1100   -1.6598   -0.8427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5276    1.7933   -3.8557 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3703   -3.2238    0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5658    1.6986   -4.9485 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5238   -4.1278   -1.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2415    0.3292   -2.0265 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556   -1.0770   -0.7822 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0245    0.5464   -2.4975 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7227   -1.3006   -0.3199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5679   -0.0775   -5.7530 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.3341   -5.9998   -0.6736 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.6558    1.7660   -2.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9939    0.1986   -3.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6245    0.4833   -1.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3896    0.9905   -0.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9656   -1.0821   -1.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0039    0.0005    0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9129   -2.3254    0.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0840   -2.2971   -1.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4790    1.5727   -4.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5404    2.7918   -3.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3868   -3.3020    0.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1344   -3.4586    0.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3352    2.3930   -5.7610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5834    1.8786   -4.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5264   -4.0360   -1.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7766   -3.9406   -1.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00236

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pipobroman

> <BRANDS>
Amedel; Vercyte

> <CHEMICAL_FORMULA>
C10H16Br2N2O2

> <MOLECULAR_WEIGHT>
356.054

> <EXACT_MASS>
353.95785306

> <IUPAC_NAME>
3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one

> <INCHI_IDENTIFIER>
InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2

> <INCHI_KEY>
InChIKey=NJBFOOCLYDNZJN-UHFFFAOYSA-N

> <SMILES>
BrCCC(=O)N1CCN(CC1)C(=O)CCBr

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.41

> <ALOGPS_LOGS>
-2.2

> <JCHEM_POLARIZABILITY>
28.44

> <JCHEM_POLAR_SURFACE_AREA>
40.62

> <JCHEM_REFRACTIVITY>
69.45

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

$$$$
DB00236
  -OEChem-05221216513D

 32 32  0     0  0  0  0  0  0999 V2000
    2.4034    2.0404    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2719   -1.3717   -3.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -0.0959   -0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280   -1.0867   -1.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9055    1.7545   -1.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    0.7636   -3.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9281    1.4679    1.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3531   -0.6543   -4.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8708    2.4419    2.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7186   -1.0877   -3.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5180    1.2418   -0.6640 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6148   -0.5738   -2.6426 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7727    3.1620   -0.2995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2200   -2.6036   -3.4023 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4843    1.7514    3.7333 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9162   -0.7736   -1.7390 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5863   -0.4661    0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2918   -1.2426   -1.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003   -2.0554   -1.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.7230   -2.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1585    1.9107   -1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5476    1.1337   -3.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1336    0.6672   -3.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3991    0.5104    1.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0575    1.2989    1.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1978   -0.8471   -5.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2116    0.4101   -3.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3597    3.3825    2.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7679    2.6438    1.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8532   -2.1636   -3.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5353   -0.5493   -4.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00236

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pipobroman

> <BRANDS>
Amedel; Vercyte

> <CHEMICAL_FORMULA>
C10H16Br2N2O2

> <MOLECULAR_WEIGHT>
356.054

> <EXACT_MASS>
353.95785306

> <IUPAC_NAME>
3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one

> <INCHI_IDENTIFIER>
InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2

> <INCHI_KEY>
InChIKey=NJBFOOCLYDNZJN-UHFFFAOYSA-N

> <SMILES>
BrCCC(=O)N1CCN(CC1)C(=O)CCBr

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.41

> <ALOGPS_LOGS>
-2.2

> <JCHEM_POLARIZABILITY>
28.44

> <JCHEM_POLAR_SURFACE_AREA>
40.62

> <JCHEM_REFRACTIVITY>
69.45

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

$$$$
DB00236
  -OEChem-05221216513D

 32 32  0     0  0  0  0  0  0999 V2000
   -0.8493    0.8335   -2.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5892   -1.7828   -0.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6369    0.6778   -2.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5794    0.3278   -1.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0168   -0.5997   -0.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1100   -1.6598   -0.8427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5276    1.7933   -3.8557 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3703   -3.2238    0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5021    3.2140   -3.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0633   -3.3303    1.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2415    0.3292   -2.0265 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556   -1.0770   -0.7822 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0245    0.5464   -2.4975 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7227   -1.3006   -0.3199 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0026    4.4545   -4.7608 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.6882   -5.1772    1.9904 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.6558    1.7660   -2.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9939    0.1986   -3.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6245    0.4833   -1.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3896    0.9905   -0.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9656   -1.0821   -1.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0039    0.0005    0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9129   -2.3254    0.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0840   -2.2971   -1.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2602    1.6444   -4.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4602    1.5131   -4.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2559   -3.7902   -0.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5174   -3.5737   -0.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2552    3.3294   -2.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4715    3.5514   -2.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1605   -2.7655    1.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8894   -2.9981    2.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00236

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pipobroman

> <BRANDS>
Amedel; Vercyte

> <CHEMICAL_FORMULA>
C10H16Br2N2O2

> <MOLECULAR_WEIGHT>
356.054

> <EXACT_MASS>
353.95785306

> <IUPAC_NAME>
3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one

> <INCHI_IDENTIFIER>
InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2

> <INCHI_KEY>
InChIKey=NJBFOOCLYDNZJN-UHFFFAOYSA-N

> <SMILES>
BrCCC(=O)N1CCN(CC1)C(=O)CCBr

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.41

> <ALOGPS_LOGS>
-2.2

> <JCHEM_POLARIZABILITY>
28.44

> <JCHEM_POLAR_SURFACE_AREA>
40.62

> <JCHEM_REFRACTIVITY>
69.45

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

$$$$
DB00236
  -OEChem-05221216513D

 32 32  0     0  0  0  0  0  0999 V2000
    2.4034    2.0404    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2719   -1.3717   -3.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -0.0959   -0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280   -1.0867   -1.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9055    1.7545   -1.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    0.7636   -3.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9281    1.4679    1.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8603   -0.7668   -4.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0243    1.8432    2.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7970   -1.7437   -5.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5180    1.2418   -0.6640 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6148   -0.5738   -2.6426 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7727    3.1620   -0.2995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5934   -2.5174   -3.0384 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6418    1.0321    4.1626 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8381   -3.3391   -5.8640 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5863   -0.4661    0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2918   -1.2426   -1.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003   -2.0554   -1.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.7230   -2.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1585    1.9107   -1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5476    1.1337   -3.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1336    0.6672   -3.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9505    1.8206    1.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9380    0.3843    1.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0379   -0.4604   -5.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4124    0.1186   -4.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0138    1.4582    2.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9815    2.9215    2.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2253   -1.3076   -6.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6014   -2.0865   -4.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00236

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pipobroman

> <BRANDS>
Amedel; Vercyte

> <CHEMICAL_FORMULA>
C10H16Br2N2O2

> <MOLECULAR_WEIGHT>
356.054

> <EXACT_MASS>
353.95785306

> <IUPAC_NAME>
3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one

> <INCHI_IDENTIFIER>
InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2

> <INCHI_KEY>
InChIKey=NJBFOOCLYDNZJN-UHFFFAOYSA-N

> <SMILES>
BrCCC(=O)N1CCN(CC1)C(=O)CCBr

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.41

> <ALOGPS_LOGS>
-2.2

> <JCHEM_POLARIZABILITY>
28.44

> <JCHEM_POLAR_SURFACE_AREA>
40.62

> <JCHEM_REFRACTIVITY>
69.45

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

$$$$
DB00236
  -OEChem-05221216513D

 32 32  0     0  0  0  0  0  0999 V2000
   -0.8493    0.8335   -2.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5892   -1.7828   -0.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6369    0.6778   -2.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5794    0.3278   -1.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0168   -0.5997   -0.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1100   -1.6598   -0.8427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5276    1.7933   -3.8557 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3703   -3.2238    0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5658    1.6986   -4.9485 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0633   -3.3303    1.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2415    0.3292   -2.0265 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556   -1.0770   -0.7822 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0245    0.5464   -2.4975 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7227   -1.3006   -0.3199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5679   -0.0775   -5.7530 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.5705   -2.7096    2.5604 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.6558    1.7660   -2.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9939    0.1986   -3.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6245    0.4833   -1.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3896    0.9905   -0.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9656   -1.0821   -1.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0039    0.0005    0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9129   -2.3254    0.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0840   -2.2971   -1.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4790    1.5727   -4.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5404    2.7918   -3.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2559   -3.7902   -0.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5174   -3.5737   -0.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3352    2.3930   -5.7610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5834    1.8786   -4.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9043   -4.3734    1.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1998   -2.7313    1.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00236

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pipobroman

> <BRANDS>
Amedel; Vercyte

> <CHEMICAL_FORMULA>
C10H16Br2N2O2

> <MOLECULAR_WEIGHT>
356.054

> <EXACT_MASS>
353.95785306

> <IUPAC_NAME>
3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one

> <INCHI_IDENTIFIER>
InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2

> <INCHI_KEY>
InChIKey=NJBFOOCLYDNZJN-UHFFFAOYSA-N

> <SMILES>
BrCCC(=O)N1CCN(CC1)C(=O)CCBr

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.41

> <ALOGPS_LOGS>
-2.2

> <JCHEM_POLARIZABILITY>
28.44

> <JCHEM_POLAR_SURFACE_AREA>
40.62

> <JCHEM_REFRACTIVITY>
69.45

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

$$$$
DB00236
  -OEChem-05221216513D

 32 32  0     0  0  0  0  0  0999 V2000
    0.5145    1.0180   -2.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3318    3.5304    2.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6221    0.8988    0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2121    1.7478    1.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4415    3.0906   -1.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2884    3.6329    0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5976   -0.4891   -2.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1005    4.8288    2.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6221   -1.0854   -3.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4299    5.2845    3.9109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5276    1.6325   -1.2190 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9657    3.0011    1.3036 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4354    1.6263   -3.5418 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0616    3.0083    3.6261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2392   -0.6420   -2.1408 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.5021    6.9127    3.8785 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.6752    0.5819    0.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0224   -0.0233    0.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8517    2.0180    1.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3392    1.1720    2.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6004    3.4148   -1.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7977    3.4921   -2.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3536    3.5264   -0.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1067    4.7149    0.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7230   -0.8217   -1.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4924   -0.7455   -3.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5075    5.5582    1.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0202    4.6263    1.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5645   -2.1773   -3.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7765   -0.7238   -4.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0392    4.5372    4.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5420    5.5091    4.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00236

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pipobroman

> <BRANDS>
Amedel; Vercyte

> <CHEMICAL_FORMULA>
C10H16Br2N2O2

> <MOLECULAR_WEIGHT>
356.054

> <EXACT_MASS>
353.95785306

> <IUPAC_NAME>
3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one

> <INCHI_IDENTIFIER>
InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2

> <INCHI_KEY>
InChIKey=NJBFOOCLYDNZJN-UHFFFAOYSA-N

> <SMILES>
BrCCC(=O)N1CCN(CC1)C(=O)CCBr

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.41

> <ALOGPS_LOGS>
-2.2

> <JCHEM_POLARIZABILITY>
28.44

> <JCHEM_POLAR_SURFACE_AREA>
40.62

> <JCHEM_REFRACTIVITY>
69.45

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

$$$$
DB00236
  -OEChem-05221216513D

 32 32  0     0  0  0  0  0  0999 V2000
    2.4034    2.0404    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2719   -1.3717   -3.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -0.0959   -0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280   -1.0867   -1.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9055    1.7545   -1.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    0.7636   -3.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7356    3.3858   -0.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8603   -0.7668   -4.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7011    4.1330    0.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1454   -0.0399   -4.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5180    1.2418   -0.6640 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6148   -0.5738   -2.6426 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9136    1.7122    1.1319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5934   -2.5174   -3.0384 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2097    5.8357   -0.4494 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8678    0.8243   -5.8862 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5863   -0.4661    0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2918   -1.2426   -1.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003   -2.0554   -1.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.7230   -2.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1585    1.9107   -1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5476    1.1337   -3.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1336    0.6672   -3.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8018    3.9259   -0.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1987    3.1873   -1.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9975   -1.5651   -5.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1181   -0.0618   -4.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6311    3.5702    0.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2855    4.3654    1.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9662    0.7636   -3.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9302   -0.7015   -3.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00236

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pipobroman

> <BRANDS>
Amedel; Vercyte

> <CHEMICAL_FORMULA>
C10H16Br2N2O2

> <MOLECULAR_WEIGHT>
356.054

> <EXACT_MASS>
353.95785306

> <IUPAC_NAME>
3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one

> <INCHI_IDENTIFIER>
InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2

> <INCHI_KEY>
InChIKey=NJBFOOCLYDNZJN-UHFFFAOYSA-N

> <SMILES>
BrCCC(=O)N1CCN(CC1)C(=O)CCBr

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.41

> <ALOGPS_LOGS>
-2.2

> <JCHEM_POLARIZABILITY>
28.44

> <JCHEM_POLAR_SURFACE_AREA>
40.62

> <JCHEM_REFRACTIVITY>
69.45

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

$$$$
DB00236
  -OEChem-05221216513D

 32 32  0     0  0  0  0  0  0999 V2000
    2.4034    2.0404    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2719   -1.3717   -3.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -0.0959   -0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280   -1.0867   -1.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9055    1.7545   -1.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    0.7636   -3.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2670    2.9827   -0.7420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8603   -0.7668   -4.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5856    3.2143   -0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7970   -1.7437   -5.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5180    1.2418   -0.6640 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6148   -0.5738   -2.6426 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5115    2.0184    1.2864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5934   -2.5174   -3.0384 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5153    1.5280    0.2636 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6347   -0.9398   -6.8501 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5863   -0.4661    0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2918   -1.2426   -1.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003   -2.0554   -1.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.7230   -2.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1585    1.9107   -1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5476    1.1337   -3.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1336    0.6672   -3.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7058    3.9038   -0.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4366    2.4994   -1.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0379   -0.4604   -5.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4124    0.1186   -4.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4261    3.6504    0.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2697    3.8466   -0.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6174   -2.0140   -4.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2940   -2.6505   -5.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00236

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pipobroman

> <BRANDS>
Amedel; Vercyte

> <CHEMICAL_FORMULA>
C10H16Br2N2O2

> <MOLECULAR_WEIGHT>
356.054

> <EXACT_MASS>
353.95785306

> <IUPAC_NAME>
3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one

> <INCHI_IDENTIFIER>
InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2

> <INCHI_KEY>
InChIKey=NJBFOOCLYDNZJN-UHFFFAOYSA-N

> <SMILES>
BrCCC(=O)N1CCN(CC1)C(=O)CCBr

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.41

> <ALOGPS_LOGS>
-2.2

> <JCHEM_POLARIZABILITY>
28.44

> <JCHEM_POLAR_SURFACE_AREA>
40.62

> <JCHEM_REFRACTIVITY>
69.45

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

$$$$
DB00236
  -OEChem-05221216513D

 32 32  0     0  0  0  0  0  0999 V2000
    2.4034    2.0404    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2719   -1.3717   -3.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -0.0959   -0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280   -1.0867   -1.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9055    1.7545   -1.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    0.7636   -3.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9281    1.4679    1.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8603   -0.7668   -4.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8708    2.4419    2.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1454   -0.0399   -4.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5180    1.2418   -0.6640 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6148   -0.5738   -2.6426 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7727    3.1620   -0.2995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5934   -2.5174   -3.0384 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4374    2.7656    0.9014 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4923   -1.2750   -3.6148 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5863   -0.4661    0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2918   -1.2426   -1.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003   -2.0554   -1.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.7230   -2.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1585    1.9107   -1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5476    1.1337   -3.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1336    0.6672   -3.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3991    0.5104    1.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0575    1.2989    1.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9975   -1.5651   -5.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1181   -0.0618   -4.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529    2.0292    2.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4161    3.4187    2.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5744    0.3999   -5.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0223    0.7354   -3.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
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  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00236

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pipobroman

> <BRANDS>
Amedel; Vercyte

> <CHEMICAL_FORMULA>
C10H16Br2N2O2

> <MOLECULAR_WEIGHT>
356.054

> <EXACT_MASS>
353.95785306

> <IUPAC_NAME>
3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one

> <INCHI_IDENTIFIER>
InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2

> <INCHI_KEY>
InChIKey=NJBFOOCLYDNZJN-UHFFFAOYSA-N

> <SMILES>
BrCCC(=O)N1CCN(CC1)C(=O)CCBr

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.41

> <ALOGPS_LOGS>
-2.2

> <JCHEM_POLARIZABILITY>
28.44

> <JCHEM_POLAR_SURFACE_AREA>
40.62

> <JCHEM_REFRACTIVITY>
69.45

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

$$$$
DB00236
  -OEChem-05221216513D

 32 32  0     0  0  0  0  0  0999 V2000
   -0.8493    0.8335   -2.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5892   -1.7828   -0.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6369    0.6778   -2.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5794    0.3278   -1.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0168   -0.5997   -0.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1100   -1.6598   -0.8427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5276    1.7933   -3.8557 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3703   -3.2238    0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7942    2.2579   -4.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6742   -3.8632    0.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2415    0.3292   -2.0265 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556   -1.0770   -0.7822 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0245    0.5464   -2.4975 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7227   -1.3006   -0.3199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7258    0.7607   -5.3669 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.9343   -3.9006   -1.0571 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.6558    1.7660   -2.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9939    0.1986   -3.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6245    0.4833   -1.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3896    0.9905   -0.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9656   -1.0821   -1.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0039    0.0005    0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9129   -2.3254    0.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0840   -2.2971   -1.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1591    1.2955   -4.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0198    2.6420   -3.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8994   -3.7343   -0.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6778   -3.2100    0.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5641    2.9535   -5.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5053    2.7216   -3.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5186   -4.9075    0.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1722   -3.3316    1.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00236

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pipobroman

> <BRANDS>
Amedel; Vercyte

> <CHEMICAL_FORMULA>
C10H16Br2N2O2

> <MOLECULAR_WEIGHT>
356.054

> <EXACT_MASS>
353.95785306

> <IUPAC_NAME>
3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one

> <INCHI_IDENTIFIER>
InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2

> <INCHI_KEY>
InChIKey=NJBFOOCLYDNZJN-UHFFFAOYSA-N

> <SMILES>
BrCCC(=O)N1CCN(CC1)C(=O)CCBr

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.41

> <ALOGPS_LOGS>
-2.2

> <JCHEM_POLARIZABILITY>
28.44

> <JCHEM_POLAR_SURFACE_AREA>
40.62

> <JCHEM_REFRACTIVITY>
69.45

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

$$$$
DB00236
  -OEChem-05221216513D

 32 32  0     0  0  0  0  0  0999 V2000
    2.4034    2.0404    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2719   -1.3717   -3.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -0.0959   -0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280   -1.0867   -1.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9055    1.7545   -1.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    0.7636   -3.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9281    1.4679    1.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0487   -2.8613   -3.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8708    2.4419    2.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5072   -3.5260   -4.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5180    1.2418   -0.6640 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6148   -0.5738   -2.6426 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7727    3.1620   -0.2995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2046   -0.9324   -4.0410 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4843    1.7514    3.7333 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.4096   -2.7694   -6.1152 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5863   -0.4661    0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2918   -1.2426   -1.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003   -2.0554   -1.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.7230   -2.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1585    1.9107   -1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5476    1.1337   -3.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1336    0.6672   -3.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3991    0.5104    1.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0575    1.2989    1.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5670   -3.2390   -2.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0253   -3.0042   -3.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3597    3.3825    2.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7679    2.6438    1.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5724   -3.3454   -4.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3106   -4.6017   -4.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00236

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pipobroman

> <BRANDS>
Amedel; Vercyte

> <CHEMICAL_FORMULA>
C10H16Br2N2O2

> <MOLECULAR_WEIGHT>
356.054

> <EXACT_MASS>
353.95785306

> <IUPAC_NAME>
3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one

> <INCHI_IDENTIFIER>
InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2

> <INCHI_KEY>
InChIKey=NJBFOOCLYDNZJN-UHFFFAOYSA-N

> <SMILES>
BrCCC(=O)N1CCN(CC1)C(=O)CCBr

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.41

> <ALOGPS_LOGS>
-2.2

> <JCHEM_POLARIZABILITY>
28.44

> <JCHEM_POLAR_SURFACE_AREA>
40.62

> <JCHEM_REFRACTIVITY>
69.45

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

$$$$
DB00236
  -OEChem-05221216513D

 32 32  0     0  0  0  0  0  0999 V2000
   -0.8493    0.8335   -2.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5892   -1.7828   -0.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6369    0.6778   -2.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5794    0.3278   -1.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0168   -0.5997   -0.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1100   -1.6598   -0.8427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5276    1.7933   -3.8557 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3703   -3.2238    0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5021    3.2140   -3.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0633   -3.3303    1.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2415    0.3292   -2.0265 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556   -1.0770   -0.7822 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0245    0.5464   -2.4975 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7227   -1.3006   -0.3199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2555    3.7432   -2.6747 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.6882   -5.1772    1.9904 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.6558    1.7660   -2.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9939    0.1986   -3.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6245    0.4833   -1.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3896    0.9905   -0.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9656   -1.0821   -1.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0039    0.0005    0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9129   -2.3254    0.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0840   -2.2971   -1.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2602    1.6444   -4.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4602    1.5131   -4.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2559   -3.7902   -0.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5174   -3.5737   -0.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2693    3.9117   -4.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2019    3.3605   -2.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1605   -2.7655    1.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8894   -2.9981    2.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00236

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pipobroman

> <BRANDS>
Amedel; Vercyte

> <CHEMICAL_FORMULA>
C10H16Br2N2O2

> <MOLECULAR_WEIGHT>
356.054

> <EXACT_MASS>
353.95785306

> <IUPAC_NAME>
3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one

> <INCHI_IDENTIFIER>
InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2

> <INCHI_KEY>
InChIKey=NJBFOOCLYDNZJN-UHFFFAOYSA-N

> <SMILES>
BrCCC(=O)N1CCN(CC1)C(=O)CCBr

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.41

> <ALOGPS_LOGS>
-2.2

> <JCHEM_POLARIZABILITY>
28.44

> <JCHEM_POLAR_SURFACE_AREA>
40.62

> <JCHEM_REFRACTIVITY>
69.45

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

$$$$
DB00236
  -OEChem-05221216513D

 32 32  0     0  0  0  0  0  0999 V2000
   -0.8493    0.8335   -2.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5892   -1.7828   -0.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6369    0.6778   -2.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5794    0.3278   -1.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0168   -0.5997   -0.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1100   -1.6598   -0.8427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5276    1.7933   -3.8557 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3703   -3.2238    0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5021    3.2140   -3.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5238   -4.1278   -1.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2415    0.3292   -2.0265 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556   -1.0770   -0.7822 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0245    0.5464   -2.4975 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7227   -1.3006   -0.3199 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0026    4.4545   -4.7608 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.3341   -5.9998   -0.6736 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.6558    1.7660   -2.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9939    0.1986   -3.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6245    0.4833   -1.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3896    0.9905   -0.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9656   -1.0821   -1.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0039    0.0005    0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9129   -2.3254    0.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0840   -2.2971   -1.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2602    1.6444   -4.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4602    1.5131   -4.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3868   -3.3020    0.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1344   -3.4586    0.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2552    3.3294   -2.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4715    3.5514   -2.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5264   -4.0360   -1.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7766   -3.9406   -1.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00236

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pipobroman

> <BRANDS>
Amedel; Vercyte

> <CHEMICAL_FORMULA>
C10H16Br2N2O2

> <MOLECULAR_WEIGHT>
356.054

> <EXACT_MASS>
353.95785306

> <IUPAC_NAME>
3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one

> <INCHI_IDENTIFIER>
InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2

> <INCHI_KEY>
InChIKey=NJBFOOCLYDNZJN-UHFFFAOYSA-N

> <SMILES>
BrCCC(=O)N1CCN(CC1)C(=O)CCBr

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.41

> <ALOGPS_LOGS>
-2.2

> <JCHEM_POLARIZABILITY>
28.44

> <JCHEM_POLAR_SURFACE_AREA>
40.62

> <JCHEM_REFRACTIVITY>
69.45

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

$$$$
DB00236
  -OEChem-05221216513D

 32 32  0     0  0  0  0  0  0999 V2000
   -0.8493    0.8335   -2.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5892   -1.7828   -0.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0168   -0.5997   -0.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1100   -1.6598   -0.8427 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6369    0.6778   -2.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5794    0.3278   -1.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5273    1.7898   -3.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8888   -1.0154   -0.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4988    3.2118   -3.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0267   -1.8962    0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2415    0.3292   -2.0265 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556   -1.0770   -0.7822 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0247    0.5490   -2.4953 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5815   -2.9654   -0.0276 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0064    4.4477   -4.7713 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.7252   -0.9433   -0.0222 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9603   -1.0752   -1.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0547   -0.0822    0.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9882   -2.2698    0.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0225   -2.3482   -1.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7273    1.7478   -2.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9180    0.1202   -3.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6066    0.5890   -1.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3320    0.9274   -0.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2611    1.6401   -4.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595    1.5070   -4.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7629   -0.1307    0.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0530   -0.7036   -1.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2596    3.3280   -2.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4672    3.5519   -2.9725 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1342   -2.7624   -0.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9176   -2.2339    1.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00236

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pipobroman

> <BRANDS>
Amedel; Vercyte

> <CHEMICAL_FORMULA>
C10H16Br2N2O2

> <MOLECULAR_WEIGHT>
356.054

> <EXACT_MASS>
353.95785306

> <IUPAC_NAME>
3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one

> <INCHI_IDENTIFIER>
InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2

> <INCHI_KEY>
InChIKey=NJBFOOCLYDNZJN-UHFFFAOYSA-N

> <SMILES>
BrCCC(=O)N1CCN(CC1)C(=O)CCBr

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.41

> <ALOGPS_LOGS>
-2.2

> <JCHEM_POLARIZABILITY>
28.44

> <JCHEM_POLAR_SURFACE_AREA>
40.62

> <JCHEM_REFRACTIVITY>
69.45

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

$$$$
DB00236
  -OEChem-05221216513D

 32 32  0     0  0  0  0  0  0999 V2000
    0.5145    1.0180   -2.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3318    3.5304    2.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6221    0.8988    0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2121    1.7478    1.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4415    3.0906   -1.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2884    3.6329    0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5976   -0.4891   -2.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1005    4.8288    2.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2866   -0.9791   -3.7259 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0298    4.9239    3.6959 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5276    1.6325   -1.2190 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9657    3.0011    1.3036 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4354    1.6263   -3.5418 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0616    3.0083    3.6261 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0643   -0.1958   -3.8926 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.2530    3.4062    3.7441 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.6752    0.5819    0.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0224   -0.0233    0.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8517    2.0180    1.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3392    1.1720    2.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6004    3.4148   -1.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7977    3.4921   -2.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3536    3.5264   -0.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1067    4.7149    0.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4130   -0.8831   -2.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1826   -0.7647   -1.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3807    5.6464    2.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6787    4.8190    1.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7375   -0.6637   -4.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4222   -2.0642   -3.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4661    4.8816    4.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6515    5.8236    3.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00236

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pipobroman

> <BRANDS>
Amedel; Vercyte

> <CHEMICAL_FORMULA>
C10H16Br2N2O2

> <MOLECULAR_WEIGHT>
356.054

> <EXACT_MASS>
353.95785306

> <IUPAC_NAME>
3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one

> <INCHI_IDENTIFIER>
InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2

> <INCHI_KEY>
InChIKey=NJBFOOCLYDNZJN-UHFFFAOYSA-N

> <SMILES>
BrCCC(=O)N1CCN(CC1)C(=O)CCBr

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.41

> <ALOGPS_LOGS>
-2.2

> <JCHEM_POLARIZABILITY>
28.44

> <JCHEM_POLAR_SURFACE_AREA>
40.62

> <JCHEM_REFRACTIVITY>
69.45

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

$$$$
DB00236
  -OEChem-05221216513D

 32 32  0     0  0  0  0  0  0999 V2000
   -0.8493    0.8335   -2.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5892   -1.7828   -0.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0168   -0.5997   -0.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1100   -1.6598   -0.8427 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6369    0.6778   -2.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5794    0.3278   -1.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5273    1.7898   -3.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6779   -0.9707    0.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7940    2.2547   -4.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4375   -1.8135    1.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2415    0.3292   -2.0265 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556   -1.0770   -0.7822 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0247    0.5490   -2.4953 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7416   -2.9968   -0.5297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3973    3.5613   -5.9291 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.9052   -0.8017    2.0683 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9603   -1.0752   -1.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0547   -0.0822    0.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9882   -2.2698    0.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0225   -2.3482   -1.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7273    1.7478   -2.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9180    0.1202   -3.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6066    0.5890   -1.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3320    0.9274   -0.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1577    1.2890   -4.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0175    2.6388   -3.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2170   -0.0937    0.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3460   -0.6487   -0.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4473    2.7670   -3.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3443    1.4428   -5.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9001   -2.6724    0.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8162   -2.1594    2.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00236

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pipobroman

> <BRANDS>
Amedel; Vercyte

> <CHEMICAL_FORMULA>
C10H16Br2N2O2

> <MOLECULAR_WEIGHT>
356.054

> <EXACT_MASS>
353.95785306

> <IUPAC_NAME>
3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one

> <INCHI_IDENTIFIER>
InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2

> <INCHI_KEY>
InChIKey=NJBFOOCLYDNZJN-UHFFFAOYSA-N

> <SMILES>
BrCCC(=O)N1CCN(CC1)C(=O)CCBr

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.41

> <ALOGPS_LOGS>
-2.2

> <JCHEM_POLARIZABILITY>
28.44

> <JCHEM_POLAR_SURFACE_AREA>
40.62

> <JCHEM_REFRACTIVITY>
69.45

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

$$$$
DB00236
  -OEChem-05221216513D

 32 32  0     0  0  0  0  0  0999 V2000
    0.5145    1.0180   -2.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3318    3.5304    2.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4415    3.0906   -1.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2884    3.6329    0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6221    0.8988    0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2121    1.7478    1.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2474    1.7382   -3.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0961    4.8314    2.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8110    0.7512   -4.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4260    5.2868    3.9111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5276    1.6325   -1.2190 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9657    3.0011    1.3036 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0810   -0.0471   -2.7278 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0649    3.0064    3.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8747    1.6623   -5.9092 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.4928    6.9186    3.8787 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6195    3.3355   -0.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7382    3.5812   -2.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3573    3.4371   -0.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1735    4.7263    0.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6414    0.5097    0.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0413    0.0222   -0.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8708    1.9183    1.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4237    1.2082    2.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4244    2.4627   -4.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0599    2.2701   -3.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    5.5594    1.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0158    4.6325    1.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4927    0.0529   -4.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0379    0.1923   -5.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0385    4.5410    4.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5382    5.5078    4.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00236

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pipobroman

> <BRANDS>
Amedel; Vercyte

> <CHEMICAL_FORMULA>
C10H16Br2N2O2

> <MOLECULAR_WEIGHT>
356.054

> <EXACT_MASS>
353.95785306

> <IUPAC_NAME>
3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one

> <INCHI_IDENTIFIER>
InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2

> <INCHI_KEY>
InChIKey=NJBFOOCLYDNZJN-UHFFFAOYSA-N

> <SMILES>
BrCCC(=O)N1CCN(CC1)C(=O)CCBr

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.41

> <ALOGPS_LOGS>
-2.2

> <JCHEM_POLARIZABILITY>
28.44

> <JCHEM_POLAR_SURFACE_AREA>
40.62

> <JCHEM_REFRACTIVITY>
69.45

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

$$$$
DB00236
  -OEChem-05221216513D

 32 32  0     0  0  0  0  0  0999 V2000
    2.4034    2.0404    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2719   -1.3717   -3.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -0.0959   -0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280   -1.0867   -1.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9055    1.7545   -1.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    0.7636   -3.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9281    1.4679    1.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3249   -1.1448   -4.8533 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.6907    1.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6845   -2.4242   -5.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5180    1.2418   -0.6640 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6148   -0.5738   -2.6426 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7727    3.1620   -0.2995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9987   -2.2304   -2.8576 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5494    1.8141    0.2587 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.6805   -3.7874   -5.2874 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5863   -0.4661    0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2918   -1.2426   -1.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003   -2.0554   -1.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.7230   -2.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1585    1.9107   -1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5476    1.1337   -3.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1336    0.6672   -3.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1405    0.8589    1.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1311    2.3191    2.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6377   -0.7416   -5.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0985   -0.3940   -5.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0210   -0.1348    0.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6498    0.3052    2.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7236   -2.2626   -6.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6300   -2.8558   -5.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00236

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pipobroman

> <BRANDS>
Amedel; Vercyte

> <CHEMICAL_FORMULA>
C10H16Br2N2O2

> <MOLECULAR_WEIGHT>
356.054

> <EXACT_MASS>
353.95785306

> <IUPAC_NAME>
3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one

> <INCHI_IDENTIFIER>
InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2

> <INCHI_KEY>
InChIKey=NJBFOOCLYDNZJN-UHFFFAOYSA-N

> <SMILES>
BrCCC(=O)N1CCN(CC1)C(=O)CCBr

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.41

> <ALOGPS_LOGS>
-2.2

> <JCHEM_POLARIZABILITY>
28.44

> <JCHEM_POLAR_SURFACE_AREA>
40.62

> <JCHEM_REFRACTIVITY>
69.45

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

$$$$
DB00236
  -OEChem-05221216513D

 32 32  0     0  0  0  0  0  0999 V2000
    2.4034    2.0404    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2719   -1.3717   -3.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -0.0959   -0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280   -1.0867   -1.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9055    1.7545   -1.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    0.7636   -3.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4336    1.3217    0.8916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3249   -1.1448   -4.8533 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6925    2.1484    1.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6845   -2.4242   -5.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5180    1.2418   -0.6640 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6148   -0.5738   -2.6426 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894    3.2740    0.0468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9987   -2.2304   -2.8576 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9983    1.2709    2.1573 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.6805   -3.7874   -5.2874 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5863   -0.4661    0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2918   -1.2426   -1.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003   -2.0554   -1.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.7230   -2.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1585    1.9107   -1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5476    1.1337   -3.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1336    0.6672   -3.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6103    0.3449    0.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9879    1.1850    1.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6377   -0.7416   -5.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0985   -0.3940   -5.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4801    3.1120    1.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1869    2.3119    0.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7236   -2.2626   -6.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6300   -2.8558   -5.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00236

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pipobroman

> <BRANDS>
Amedel; Vercyte

> <CHEMICAL_FORMULA>
C10H16Br2N2O2

> <MOLECULAR_WEIGHT>
356.054

> <EXACT_MASS>
353.95785306

> <IUPAC_NAME>
3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one

> <INCHI_IDENTIFIER>
InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2

> <INCHI_KEY>
InChIKey=NJBFOOCLYDNZJN-UHFFFAOYSA-N

> <SMILES>
BrCCC(=O)N1CCN(CC1)C(=O)CCBr

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.41

> <ALOGPS_LOGS>
-2.2

> <JCHEM_POLARIZABILITY>
28.44

> <JCHEM_POLAR_SURFACE_AREA>
40.62

> <JCHEM_REFRACTIVITY>
69.45

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

$$$$
DB00236
  -OEChem-05221216513D

 32 32  0     0  0  0  0  0  0999 V2000
    0.5145    1.0180   -2.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3318    3.5304    2.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6221    0.8988    0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2121    1.7478    1.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4415    3.0906   -1.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2884    3.6329    0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5976   -0.4891   -2.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6032    4.3433    2.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2866   -0.9791   -3.7259 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2720    4.2367    3.9180 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5276    1.6325   -1.2190 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9657    3.0011    1.3036 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4354    1.6263   -3.5418 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6850    3.3756    3.5805 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4821   -2.9189   -3.6974 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.9625    5.2082    3.9347 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.6752    0.5819    0.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0224   -0.0233    0.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8517    2.0180    1.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3392    1.1720    2.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6004    3.4148   -1.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7977    3.4921   -2.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3536    3.5264   -0.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1067    4.7149    0.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4130   -0.8831   -2.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1826   -0.7647   -1.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3528    5.3701    2.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2514    3.9227    1.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3020   -0.5786   -3.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7387   -0.7356   -4.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5241    3.1968    4.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6677    4.6509    4.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00236

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pipobroman

> <BRANDS>
Amedel; Vercyte

> <CHEMICAL_FORMULA>
C10H16Br2N2O2

> <MOLECULAR_WEIGHT>
356.054

> <EXACT_MASS>
353.95785306

> <IUPAC_NAME>
3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one

> <INCHI_IDENTIFIER>
InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2

> <INCHI_KEY>
InChIKey=NJBFOOCLYDNZJN-UHFFFAOYSA-N

> <SMILES>
BrCCC(=O)N1CCN(CC1)C(=O)CCBr

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.41

> <ALOGPS_LOGS>
-2.2

> <JCHEM_POLARIZABILITY>
28.44

> <JCHEM_POLAR_SURFACE_AREA>
40.62

> <JCHEM_REFRACTIVITY>
69.45

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

$$$$
DB00236
  -OEChem-05221216513D

 32 32  0     0  0  0  0  0  0999 V2000
    2.4034    2.0404    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2719   -1.3717   -3.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -0.0959   -0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280   -1.0867   -1.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9055    1.7545   -1.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    0.7636   -3.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9281    1.4679    1.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0769   -2.3707   -2.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.6907    1.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4127   -2.6169   -3.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5180    1.2418   -0.6640 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6148   -0.5738   -2.6426 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7727    3.1620   -0.2995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4258   -1.3056   -4.5857 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9379    0.0227    2.7833 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4790   -0.9851   -3.2731 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5863   -0.4661    0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2918   -1.2426   -1.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003   -2.0554   -1.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.7230   -2.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1585    1.9107   -1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5476    1.1337   -3.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1336    0.6672   -3.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1405    0.8589    1.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1311    2.3191    2.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1737   -1.9948   -1.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4932   -3.2925   -2.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9712    1.3370    0.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0536   -0.1810    0.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9987   -3.3411   -2.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3228   -2.9554   -4.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00236

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pipobroman

> <BRANDS>
Amedel; Vercyte

> <CHEMICAL_FORMULA>
C10H16Br2N2O2

> <MOLECULAR_WEIGHT>
356.054

> <EXACT_MASS>
353.95785306

> <IUPAC_NAME>
3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one

> <INCHI_IDENTIFIER>
InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2

> <INCHI_KEY>
InChIKey=NJBFOOCLYDNZJN-UHFFFAOYSA-N

> <SMILES>
BrCCC(=O)N1CCN(CC1)C(=O)CCBr

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.41

> <ALOGPS_LOGS>
-2.2

> <JCHEM_POLARIZABILITY>
28.44

> <JCHEM_POLAR_SURFACE_AREA>
40.62

> <JCHEM_REFRACTIVITY>
69.45

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

$$$$
DB00236
  -OEChem-05221216513D

 32 32  0     0  0  0  0  0  0999 V2000
    2.4034    2.0404    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2719   -1.3717   -3.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -0.0959   -0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280   -1.0867   -1.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9055    1.7545   -1.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    0.7636   -3.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2300    3.5320   -0.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8603   -0.7668   -4.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8539    3.9488    0.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7970   -1.7437   -5.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5180    1.2418   -0.6640 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6148   -0.5738   -2.6426 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2969    1.6002    0.7856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5934   -2.5174   -3.0384 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6498    5.8861    0.3008 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6347   -0.9398   -6.8501 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5863   -0.4661    0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2918   -1.2426   -1.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003   -2.0554   -1.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.7230   -2.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1585    1.9107   -1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5476    1.1337   -3.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1336    0.6672   -3.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255    3.8016   -1.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9902    3.9876    0.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0379   -0.4604   -5.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4124    0.1186   -4.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7007    3.6786    1.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0502    3.5251   -0.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6174   -2.0140   -4.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2940   -2.6505   -5.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00236

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pipobroman

> <BRANDS>
Amedel; Vercyte

> <CHEMICAL_FORMULA>
C10H16Br2N2O2

> <MOLECULAR_WEIGHT>
356.054

> <EXACT_MASS>
353.95785306

> <IUPAC_NAME>
3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one

> <INCHI_IDENTIFIER>
InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2

> <INCHI_KEY>
InChIKey=NJBFOOCLYDNZJN-UHFFFAOYSA-N

> <SMILES>
BrCCC(=O)N1CCN(CC1)C(=O)CCBr

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.41

> <ALOGPS_LOGS>
-2.2

> <JCHEM_POLARIZABILITY>
28.44

> <JCHEM_POLAR_SURFACE_AREA>
40.62

> <JCHEM_REFRACTIVITY>
69.45

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

$$$$
DB00236
  -OEChem-05221216513D

 32 32  0     0  0  0  0  0  0999 V2000
    0.5145    1.0180   -2.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3318    3.5304    2.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6221    0.8988    0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2121    1.7478    1.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4415    3.0906   -1.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2884    3.6329    0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5976   -0.4891   -2.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1005    4.8288    2.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5737   -1.0182   -3.8887 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4299    5.2845    3.9109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5276    1.6325   -1.2190 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9657    3.0011    1.3036 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4354    1.6263   -3.5418 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0616    3.0083    3.6261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1095   -0.5757   -4.7679 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.8039    5.6528    4.9220 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.6752    0.5819    0.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0224   -0.0233    0.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8517    2.0180    1.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3392    1.1720    2.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6004    3.4148   -1.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7977    3.4921   -2.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3536    3.5264   -0.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1067    4.7149    0.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2217   -0.8732   -1.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5455   -0.7441   -1.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5075    5.5582    1.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0202    4.6263    1.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6338   -2.1100   -3.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3694   -0.6048   -4.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9869    6.2252    3.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9898    4.5397    4.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00236

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pipobroman

> <BRANDS>
Amedel; Vercyte

> <CHEMICAL_FORMULA>
C10H16Br2N2O2

> <MOLECULAR_WEIGHT>
356.054

> <EXACT_MASS>
353.95785306

> <IUPAC_NAME>
3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one

> <INCHI_IDENTIFIER>
InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2

> <INCHI_KEY>
InChIKey=NJBFOOCLYDNZJN-UHFFFAOYSA-N

> <SMILES>
BrCCC(=O)N1CCN(CC1)C(=O)CCBr

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.41

> <ALOGPS_LOGS>
-2.2

> <JCHEM_POLARIZABILITY>
28.44

> <JCHEM_POLAR_SURFACE_AREA>
40.62

> <JCHEM_REFRACTIVITY>
69.45

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

$$$$
DB00236
  -OEChem-05221216513D

 32 32  0     0  0  0  0  0  0999 V2000
   -0.8493    0.8335   -2.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5892   -1.7828   -0.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0168   -0.5997   -0.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1100   -1.6598   -0.8427 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6369    0.6778   -2.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5794    0.3278   -1.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5273    1.7898   -3.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8888   -1.0154   -0.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7940    2.2547   -4.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0267   -1.8962    0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2415    0.3292   -2.0265 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556   -1.0770   -0.7822 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0247    0.5490   -2.4953 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5815   -2.9654   -0.0276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3973    3.5613   -5.9291 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.7602   -2.4715    1.9169 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9603   -1.0752   -1.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0547   -0.0822    0.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9882   -2.2698    0.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0225   -2.3482   -1.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7273    1.7478   -2.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9180    0.1202   -3.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6066    0.5890   -1.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3320    0.9274   -0.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1577    1.2890   -4.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0175    2.6388   -3.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7629   -0.1307    0.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0530   -0.7036   -1.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4473    2.7670   -3.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3443    1.4428   -5.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9697   -1.3428    0.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1325   -2.8064   -0.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00236

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pipobroman

> <BRANDS>
Amedel; Vercyte

> <CHEMICAL_FORMULA>
C10H16Br2N2O2

> <MOLECULAR_WEIGHT>
356.054

> <EXACT_MASS>
353.95785306

> <IUPAC_NAME>
3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one

> <INCHI_IDENTIFIER>
InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2

> <INCHI_KEY>
InChIKey=NJBFOOCLYDNZJN-UHFFFAOYSA-N

> <SMILES>
BrCCC(=O)N1CCN(CC1)C(=O)CCBr

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.41

> <ALOGPS_LOGS>
-2.2

> <JCHEM_POLARIZABILITY>
28.44

> <JCHEM_POLAR_SURFACE_AREA>
40.62

> <JCHEM_REFRACTIVITY>
69.45

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

$$$$
DB00236
  -OEChem-05221216513D

 32 32  0     0  0  0  0  0  0999 V2000
    0.5145    1.0180   -2.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3318    3.5304    2.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6221    0.8988    0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2121    1.7478    1.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4415    3.0906   -1.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2884    3.6329    0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5976   -0.4891   -2.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1005    4.8288    2.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0383   -0.9395   -2.5282 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1541    6.0052    2.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5276    1.6325   -1.2190 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9657    3.0011    1.3036 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4354    1.6263   -3.5418 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0616    3.0083    3.6261 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1626   -2.8833   -2.4388 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.1385    7.6876    2.5996 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.6752    0.5819    0.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0224   -0.0233    0.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8517    2.0180    1.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3392    1.1720    2.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6004    3.4148   -1.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7977    3.4921   -2.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3536    3.5264   -0.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1067    4.7149    0.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0091   -0.8583   -3.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1383   -0.8225   -1.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7311    4.8253    1.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7349    4.8317    3.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5920   -0.5657   -1.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5481   -0.6375   -3.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5517    5.9853    3.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4964    6.0564    1.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00236

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pipobroman

> <BRANDS>
Amedel; Vercyte

> <CHEMICAL_FORMULA>
C10H16Br2N2O2

> <MOLECULAR_WEIGHT>
356.054

> <EXACT_MASS>
353.95785306

> <IUPAC_NAME>
3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one

> <INCHI_IDENTIFIER>
InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2

> <INCHI_KEY>
InChIKey=NJBFOOCLYDNZJN-UHFFFAOYSA-N

> <SMILES>
BrCCC(=O)N1CCN(CC1)C(=O)CCBr

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.41

> <ALOGPS_LOGS>
-2.2

> <JCHEM_POLARIZABILITY>
28.44

> <JCHEM_POLAR_SURFACE_AREA>
40.62

> <JCHEM_REFRACTIVITY>
69.45

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

$$$$
DB00236
  -OEChem-05221216513D

 32 32  0     0  0  0  0  0  0999 V2000
    2.4034    2.0404    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2719   -1.3717   -3.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -0.0959   -0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280   -1.0867   -1.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9055    1.7545   -1.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    0.7636   -3.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4336    1.3217    0.8916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8603   -0.7668   -4.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6925    2.1484    1.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0117   -1.0690   -5.8087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5180    1.2418   -0.6640 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6148   -0.5738   -2.6426 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894    3.2740    0.0468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5934   -2.5174   -3.0384 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5118    2.4116   -0.7442 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.2500   -2.9919   -6.0267 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5863   -0.4661    0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2918   -1.2426   -1.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003   -2.0554   -1.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.7230   -2.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1585    1.9107   -1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5476    1.1337   -3.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1336    0.6672   -3.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6103    0.3449    0.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9879    1.1850    1.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9866    0.3024   -4.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8416   -1.2260   -4.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4416    1.6295    1.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5151    3.1454    1.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0154   -0.6588   -5.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4066   -0.6992   -6.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00236

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pipobroman

> <BRANDS>
Amedel; Vercyte

> <CHEMICAL_FORMULA>
C10H16Br2N2O2

> <MOLECULAR_WEIGHT>
356.054

> <EXACT_MASS>
353.95785306

> <IUPAC_NAME>
3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one

> <INCHI_IDENTIFIER>
InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2

> <INCHI_KEY>
InChIKey=NJBFOOCLYDNZJN-UHFFFAOYSA-N

> <SMILES>
BrCCC(=O)N1CCN(CC1)C(=O)CCBr

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.41

> <ALOGPS_LOGS>
-2.2

> <JCHEM_POLARIZABILITY>
28.44

> <JCHEM_POLAR_SURFACE_AREA>
40.62

> <JCHEM_REFRACTIVITY>
69.45

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

$$$$
DB00236
  -OEChem-05221216513D

 32 32  0     0  0  0  0  0  0999 V2000
    2.4034    2.0404    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2719   -1.3717   -3.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -0.0959   -0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280   -1.0867   -1.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9055    1.7545   -1.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    0.7636   -3.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9281    1.4679    1.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3531   -0.6543   -4.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.6907    1.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5899   -1.5152   -4.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5180    1.2418   -0.6640 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6148   -0.5738   -2.6426 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7727    3.1620   -0.2995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2200   -2.6036   -3.4023 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5494    1.8141    0.2587 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.0265   -0.5625   -5.1449 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5863   -0.4661    0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2918   -1.2426   -1.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003   -2.0554   -1.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.7230   -2.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1585    1.9107   -1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5476    1.1337   -3.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1336    0.6672   -3.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1405    0.8589    1.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1311    2.3191    2.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9494   -0.3797   -5.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5772    0.2535   -3.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0210   -0.1348    0.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6498    0.3052    2.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9761   -1.7554   -3.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4245   -2.4389   -4.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00236

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pipobroman

> <BRANDS>
Amedel; Vercyte

> <CHEMICAL_FORMULA>
C10H16Br2N2O2

> <MOLECULAR_WEIGHT>
356.054

> <EXACT_MASS>
353.95785306

> <IUPAC_NAME>
3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one

> <INCHI_IDENTIFIER>
InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2

> <INCHI_KEY>
InChIKey=NJBFOOCLYDNZJN-UHFFFAOYSA-N

> <SMILES>
BrCCC(=O)N1CCN(CC1)C(=O)CCBr

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.41

> <ALOGPS_LOGS>
-2.2

> <JCHEM_POLARIZABILITY>
28.44

> <JCHEM_POLAR_SURFACE_AREA>
40.62

> <JCHEM_REFRACTIVITY>
69.45

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

$$$$
DB00236
  -OEChem-05221216513D

 32 32  0     0  0  0  0  0  0999 V2000
    2.4034    2.0404    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2719   -1.3717   -3.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -0.0959   -0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280   -1.0867   -1.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9055    1.7545   -1.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    0.7636   -3.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4336    1.3217    0.8916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8603   -0.7668   -4.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3067    0.4511    0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0117   -1.0690   -5.8087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5180    1.2418   -0.6640 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6148   -0.5738   -2.6426 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894    3.2740    0.0468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5934   -2.5174   -3.0384 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1702    1.5074   -1.3739 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7860   -0.3705   -7.4450 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5863   -0.4661    0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2918   -1.2426   -1.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003   -2.0554   -1.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.7230   -2.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1585    1.9107   -1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5476    1.1337   -3.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1336    0.6672   -3.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9095    0.7556    1.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0374    2.0964    1.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9866    0.3024   -4.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8416   -1.2260   -4.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7052   -0.2970   -0.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1078   -0.0456    0.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1009   -2.1485   -5.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0088   -0.6257   -5.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00236

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pipobroman

> <BRANDS>
Amedel; Vercyte

> <CHEMICAL_FORMULA>
C10H16Br2N2O2

> <MOLECULAR_WEIGHT>
356.054

> <EXACT_MASS>
353.95785306

> <IUPAC_NAME>
3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one

> <INCHI_IDENTIFIER>
InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2

> <INCHI_KEY>
InChIKey=NJBFOOCLYDNZJN-UHFFFAOYSA-N

> <SMILES>
BrCCC(=O)N1CCN(CC1)C(=O)CCBr

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.41

> <ALOGPS_LOGS>
-2.2

> <JCHEM_POLARIZABILITY>
28.44

> <JCHEM_POLAR_SURFACE_AREA>
40.62

> <JCHEM_REFRACTIVITY>
69.45

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

$$$$
DB00236
  -OEChem-05221216513D

 32 32  0     0  0  0  0  0  0999 V2000
    0.5145    1.0180   -2.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3318    3.5304    2.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6221    0.8988    0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2121    1.7478    1.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4415    3.0906   -1.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2884    3.6329    0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5976   -0.4891   -2.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1005    4.8288    2.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7847   -1.0954   -2.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0298    4.9239    3.6959 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5276    1.6325   -1.2190 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9657    3.0011    1.3036 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4354    1.6263   -3.5418 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0616    3.0083    3.6261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8753   -0.4685   -3.9118 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.2530    3.4062    3.7441 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.6752    0.5819    0.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0224   -0.0233    0.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8517    2.0180    1.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3392    1.1720    2.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6004    3.4148   -1.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7977    3.4921   -2.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3536    3.5264   -0.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1067    4.7149    0.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2233   -0.7938   -1.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0907   -0.7671   -3.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3807    5.6464    2.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6787    4.8190    1.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3098   -0.7813   -1.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7767   -2.1875   -2.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4661    4.8816    4.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6515    5.8236    3.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00236

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pipobroman

> <BRANDS>
Amedel; Vercyte

> <CHEMICAL_FORMULA>
C10H16Br2N2O2

> <MOLECULAR_WEIGHT>
356.054

> <EXACT_MASS>
353.95785306

> <IUPAC_NAME>
3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one

> <INCHI_IDENTIFIER>
InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2

> <INCHI_KEY>
InChIKey=NJBFOOCLYDNZJN-UHFFFAOYSA-N

> <SMILES>
BrCCC(=O)N1CCN(CC1)C(=O)CCBr

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.41

> <ALOGPS_LOGS>
-2.2

> <JCHEM_POLARIZABILITY>
28.44

> <JCHEM_POLAR_SURFACE_AREA>
40.62

> <JCHEM_REFRACTIVITY>
69.45

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

$$$$
DB00236
  -OEChem-05221216513D

 32 32  0     0  0  0  0  0  0999 V2000
   -0.8493    0.8335   -2.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5892   -1.7828   -0.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6369    0.6778   -2.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5794    0.3278   -1.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0168   -0.5997   -0.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1100   -1.6598   -0.8427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5276    1.7933   -3.8557 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3703   -3.2238    0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5021    3.2140   -3.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5238   -4.1278   -1.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2415    0.3292   -2.0265 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556   -1.0770   -0.7822 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0245    0.5464   -2.4975 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7227   -1.3006   -0.3199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2555    3.7432   -2.6747 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.3341   -5.9998   -0.6736 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.6558    1.7660   -2.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9939    0.1986   -3.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6245    0.4833   -1.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3896    0.9905   -0.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9656   -1.0821   -1.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0039    0.0005    0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9129   -2.3254    0.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0840   -2.2971   -1.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2602    1.6444   -4.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4602    1.5131   -4.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3868   -3.3020    0.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1344   -3.4586    0.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2693    3.9117   -4.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2019    3.3605   -2.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5264   -4.0360   -1.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7766   -3.9406   -1.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00236

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pipobroman

> <BRANDS>
Amedel; Vercyte

> <CHEMICAL_FORMULA>
C10H16Br2N2O2

> <MOLECULAR_WEIGHT>
356.054

> <EXACT_MASS>
353.95785306

> <IUPAC_NAME>
3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one

> <INCHI_IDENTIFIER>
InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2

> <INCHI_KEY>
InChIKey=NJBFOOCLYDNZJN-UHFFFAOYSA-N

> <SMILES>
BrCCC(=O)N1CCN(CC1)C(=O)CCBr

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.41

> <ALOGPS_LOGS>
-2.2

> <JCHEM_POLARIZABILITY>
28.44

> <JCHEM_POLAR_SURFACE_AREA>
40.62

> <JCHEM_REFRACTIVITY>
69.45

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

$$$$
DB00236
  -OEChem-05221216513D

 32 32  0     0  0  0  0  0  0999 V2000
    2.4034    2.0404    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2719   -1.3717   -3.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -0.0959   -0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280   -1.0867   -1.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9055    1.7545   -1.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    0.7636   -3.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9281    1.4679    1.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8603   -0.7668   -4.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2252    2.5726    2.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1454   -0.0399   -4.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5180    1.2418   -0.6640 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6148   -0.5738   -2.6426 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7727    3.1620   -0.2995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5934   -2.5174   -3.0384 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6385    3.6577    2.6631 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8678    0.8243   -5.8862 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5863   -0.4661    0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2918   -1.2426   -1.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003   -2.0554   -1.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.7230   -2.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1585    1.9107   -1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5476    1.1337   -3.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1336    0.6672   -3.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8042    0.8619    1.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1401    0.8223    1.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9975   -1.5651   -5.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1181   -0.0618   -4.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9763    3.2576    1.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5536    2.2008    3.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9662    0.7636   -3.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9302   -0.7015   -3.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00236

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pipobroman

> <BRANDS>
Amedel; Vercyte

> <CHEMICAL_FORMULA>
C10H16Br2N2O2

> <MOLECULAR_WEIGHT>
356.054

> <EXACT_MASS>
353.95785306

> <IUPAC_NAME>
3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one

> <INCHI_IDENTIFIER>
InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2

> <INCHI_KEY>
InChIKey=NJBFOOCLYDNZJN-UHFFFAOYSA-N

> <SMILES>
BrCCC(=O)N1CCN(CC1)C(=O)CCBr

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.41

> <ALOGPS_LOGS>
-2.2

> <JCHEM_POLARIZABILITY>
28.44

> <JCHEM_POLAR_SURFACE_AREA>
40.62

> <JCHEM_REFRACTIVITY>
69.45

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

$$$$
DB00236
  -OEChem-05221216513D

 32 32  0     0  0  0  0  0  0999 V2000
    2.4034    2.0404    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2719   -1.3717   -3.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -0.0959   -0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280   -1.0867   -1.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9055    1.7545   -1.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    0.7636   -3.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3967    1.8710    1.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8603   -0.7668   -4.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0308    2.1865    2.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7970   -1.7437   -5.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5180    1.2418   -0.6640 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6148   -0.5738   -2.6426 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1749    2.8558   -0.4541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5934   -2.5174   -3.0384 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5575    4.0493    1.7897 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8381   -3.3391   -5.8640 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5863   -0.4661    0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2918   -1.2426   -1.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003   -2.0554   -1.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.7230   -2.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1585    1.9107   -1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5476    1.1337   -3.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1336    0.6672   -3.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1798    2.5055    1.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6452    0.8259    1.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0379   -0.4604   -5.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4124    0.1186   -4.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0229    2.0644    3.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2345    1.5811    1.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2253   -1.3076   -6.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6014   -2.0865   -4.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00236

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pipobroman

> <BRANDS>
Amedel; Vercyte

> <CHEMICAL_FORMULA>
C10H16Br2N2O2

> <MOLECULAR_WEIGHT>
356.054

> <EXACT_MASS>
353.95785306

> <IUPAC_NAME>
3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one

> <INCHI_IDENTIFIER>
InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2

> <INCHI_KEY>
InChIKey=NJBFOOCLYDNZJN-UHFFFAOYSA-N

> <SMILES>
BrCCC(=O)N1CCN(CC1)C(=O)CCBr

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.41

> <ALOGPS_LOGS>
-2.2

> <JCHEM_POLARIZABILITY>
28.44

> <JCHEM_POLAR_SURFACE_AREA>
40.62

> <JCHEM_REFRACTIVITY>
69.45

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

$$$$
DB00236
  -OEChem-05221216513D

 32 32  0     0  0  0  0  0  0999 V2000
   -0.8493    0.8335   -2.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5892   -1.7828   -0.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6369    0.6778   -2.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5794    0.3278   -1.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0168   -0.5997   -0.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1100   -1.6598   -0.8427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5276    1.7933   -3.8557 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3703   -3.2238    0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5021    3.2140   -3.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0633   -3.3303    1.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2415    0.3292   -2.0265 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556   -1.0770   -0.7822 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0245    0.5464   -2.4975 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7227   -1.3006   -0.3199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2555    3.7432   -2.6747 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.5705   -2.7096    2.5604 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.6558    1.7660   -2.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9939    0.1986   -3.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6245    0.4833   -1.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3896    0.9905   -0.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9656   -1.0821   -1.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0039    0.0005    0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9129   -2.3254    0.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0840   -2.2971   -1.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2602    1.6444   -4.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4602    1.5131   -4.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2559   -3.7902   -0.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5174   -3.5737   -0.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2693    3.9117   -4.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2019    3.3605   -2.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9043   -4.3734    1.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1998   -2.7313    1.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00236

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pipobroman

> <BRANDS>
Amedel; Vercyte

> <CHEMICAL_FORMULA>
C10H16Br2N2O2

> <MOLECULAR_WEIGHT>
356.054

> <EXACT_MASS>
353.95785306

> <IUPAC_NAME>
3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one

> <INCHI_IDENTIFIER>
InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2

> <INCHI_KEY>
InChIKey=NJBFOOCLYDNZJN-UHFFFAOYSA-N

> <SMILES>
BrCCC(=O)N1CCN(CC1)C(=O)CCBr

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.41

> <ALOGPS_LOGS>
-2.2

> <JCHEM_POLARIZABILITY>
28.44

> <JCHEM_POLAR_SURFACE_AREA>
40.62

> <JCHEM_REFRACTIVITY>
69.45

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

$$$$
DB00236
  -OEChem-05221216513D

 32 32  0     0  0  0  0  0  0999 V2000
   -0.8493    0.8335   -2.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5892   -1.7828   -0.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0168   -0.5997   -0.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1100   -1.6598   -0.8427 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6369    0.6778   -2.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5794    0.3278   -1.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5273    1.7898   -3.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8888   -1.0154   -0.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4988    3.2118   -3.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0267   -1.8962    0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2415    0.3292   -2.0265 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556   -1.0770   -0.7822 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0247    0.5490   -2.4953 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5815   -2.9654   -0.0276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2504    3.7458   -2.6806 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.7252   -0.9433   -0.0222 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9603   -1.0752   -1.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0547   -0.0822    0.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9882   -2.2698    0.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0225   -2.3482   -1.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7273    1.7478   -2.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9180    0.1202   -3.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6066    0.5890   -1.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3320    0.9274   -0.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2611    1.6401   -4.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595    1.5070   -4.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7629   -0.1307    0.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0530   -0.7036   -1.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2657    3.9069   -4.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2065    3.3592   -2.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1342   -2.7624   -0.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9176   -2.2339    1.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00236

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pipobroman

> <BRANDS>
Amedel; Vercyte

> <CHEMICAL_FORMULA>
C10H16Br2N2O2

> <MOLECULAR_WEIGHT>
356.054

> <EXACT_MASS>
353.95785306

> <IUPAC_NAME>
3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one

> <INCHI_IDENTIFIER>
InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2

> <INCHI_KEY>
InChIKey=NJBFOOCLYDNZJN-UHFFFAOYSA-N

> <SMILES>
BrCCC(=O)N1CCN(CC1)C(=O)CCBr

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.41

> <ALOGPS_LOGS>
-2.2

> <JCHEM_POLARIZABILITY>
28.44

> <JCHEM_POLAR_SURFACE_AREA>
40.62

> <JCHEM_REFRACTIVITY>
69.45

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

$$$$
DB00236
  -OEChem-05221216513D

 32 32  0     0  0  0  0  0  0999 V2000
    2.4034    2.0404    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2719   -1.3717   -3.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -0.0959   -0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280   -1.0867   -1.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9055    1.7545   -1.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    0.7636   -3.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9281    1.4679    1.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8603   -0.7668   -4.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4336    1.3554    1.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7970   -1.7437   -5.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5180    1.2418   -0.6640 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6148   -0.5738   -2.6426 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7727    3.1620   -0.2995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5934   -2.5174   -3.0384 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9978    0.1196   -0.0924 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6347   -0.9398   -6.8501 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5863   -0.4661    0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2918   -1.2426   -1.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003   -2.0554   -1.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.7230   -2.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1585    1.9107   -1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5476    1.1337   -3.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1336    0.6672   -3.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4385    0.5086    1.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6297    2.1631    2.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0379   -0.4604   -5.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4124    0.1186   -4.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8169    0.9404    2.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9291    2.3078    1.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6174   -2.0140   -4.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2940   -2.6505   -5.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00236

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pipobroman

> <BRANDS>
Amedel; Vercyte

> <CHEMICAL_FORMULA>
C10H16Br2N2O2

> <MOLECULAR_WEIGHT>
356.054

> <EXACT_MASS>
353.95785306

> <IUPAC_NAME>
3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one

> <INCHI_IDENTIFIER>
InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2

> <INCHI_KEY>
InChIKey=NJBFOOCLYDNZJN-UHFFFAOYSA-N

> <SMILES>
BrCCC(=O)N1CCN(CC1)C(=O)CCBr

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.41

> <ALOGPS_LOGS>
-2.2

> <JCHEM_POLARIZABILITY>
28.44

> <JCHEM_POLAR_SURFACE_AREA>
40.62

> <JCHEM_REFRACTIVITY>
69.45

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

$$$$
DB00236
  -OEChem-05221216513D

 32 32  0     0  0  0  0  0  0999 V2000
    2.4034    2.0404    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2719   -1.3717   -3.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -0.0959   -0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280   -1.0867   -1.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9055    1.7545   -1.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    0.7636   -3.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9281    1.4679    1.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8603   -0.7668   -4.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0243    1.8432    2.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1454   -0.0399   -4.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5180    1.2418   -0.6640 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6148   -0.5738   -2.6426 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7727    3.1620   -0.2995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5934   -2.5174   -3.0384 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6418    1.0321    4.1626 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8678    0.8243   -5.8862 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5863   -0.4661    0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8003   -2.0554   -1.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.7230   -2.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1585    1.9107   -1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5476    1.1337   -3.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1336    0.6672   -3.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9505    1.8206    1.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9380    0.3843    1.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9975   -1.5651   -5.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1181   -0.0618   -4.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0138    1.4582    2.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9815    2.9215    2.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9662    0.7636   -3.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9302   -0.7015   -3.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
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  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
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  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
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  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
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  5 22  1  0  0  0  0
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  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00236

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pipobroman

> <BRANDS>
Amedel; Vercyte

> <CHEMICAL_FORMULA>
C10H16Br2N2O2

> <MOLECULAR_WEIGHT>
356.054

> <EXACT_MASS>
353.95785306

> <IUPAC_NAME>
3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one

> <INCHI_IDENTIFIER>
InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2

> <INCHI_KEY>
InChIKey=NJBFOOCLYDNZJN-UHFFFAOYSA-N

> <SMILES>
BrCCC(=O)N1CCN(CC1)C(=O)CCBr

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.41

> <ALOGPS_LOGS>
-2.2

> <JCHEM_POLARIZABILITY>
28.44

> <JCHEM_POLAR_SURFACE_AREA>
40.62

> <JCHEM_REFRACTIVITY>
69.45

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

$$$$
DB00236
  -OEChem-05221216513D

 32 32  0     0  0  0  0  0  0999 V2000
    2.4034    2.0404    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2719   -1.3717   -3.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -0.0959   -0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280   -1.0867   -1.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9055    1.7545   -1.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    0.7636   -3.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9281    1.4679    1.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3249   -1.1448   -4.8533 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8708    2.4419    2.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7155   -0.7351   -5.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5180    1.2418   -0.6640 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6148   -0.5738   -2.6426 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7727    3.1620   -0.2995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9987   -2.2304   -2.8576 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4843    1.7514    3.7333 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2905    0.8640   -4.3210 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5863   -0.4661    0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2918   -1.2426   -1.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003   -2.0554   -1.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.7230   -2.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1585    1.9107   -1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5476    1.1337   -3.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1336    0.6672   -3.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3991    0.5104    1.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0575    1.2989    1.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0143   -2.0561   -5.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3809   -0.3403   -5.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3597    3.3825    2.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7679    2.6438    1.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4414   -1.5118   -5.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7879   -0.5024   -6.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00236

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pipobroman

> <BRANDS>
Amedel; Vercyte

> <CHEMICAL_FORMULA>
C10H16Br2N2O2

> <MOLECULAR_WEIGHT>
356.054

> <EXACT_MASS>
353.95785306

> <IUPAC_NAME>
3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one

> <INCHI_IDENTIFIER>
InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2

> <INCHI_KEY>
InChIKey=NJBFOOCLYDNZJN-UHFFFAOYSA-N

> <SMILES>
BrCCC(=O)N1CCN(CC1)C(=O)CCBr

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.41

> <ALOGPS_LOGS>
-2.2

> <JCHEM_POLARIZABILITY>
28.44

> <JCHEM_POLAR_SURFACE_AREA>
40.62

> <JCHEM_REFRACTIVITY>
69.45

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

$$$$
DB00236
  -OEChem-05221216513D

 32 32  0     0  0  0  0  0  0999 V2000
    2.4034    2.0404    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2719   -1.3717   -3.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -0.0959   -0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280   -1.0867   -1.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9055    1.7545   -1.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    0.7636   -3.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2670    2.9827   -0.7420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8603   -0.7668   -4.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5856    3.2143   -0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0117   -1.0690   -5.8087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5180    1.2418   -0.6640 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6148   -0.5738   -2.6426 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5115    2.0184    1.2864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5934   -2.5174   -3.0384 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7475    4.3583   -1.1119 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7860   -0.3705   -7.4450 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5863   -0.4661    0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2918   -1.2426   -1.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003   -2.0554   -1.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.7230   -2.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1585    1.9107   -1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5476    1.1337   -3.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1336    0.6672   -3.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7058    3.9038   -0.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4366    2.4994   -1.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9866    0.3024   -4.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8416   -1.2260   -4.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1273    2.2726    0.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4757    3.7043    0.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1009   -2.1485   -5.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0088   -0.6257   -5.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00236

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pipobroman

> <BRANDS>
Amedel; Vercyte

> <CHEMICAL_FORMULA>
C10H16Br2N2O2

> <MOLECULAR_WEIGHT>
356.054

> <EXACT_MASS>
353.95785306

> <IUPAC_NAME>
3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one

> <INCHI_IDENTIFIER>
InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2

> <INCHI_KEY>
InChIKey=NJBFOOCLYDNZJN-UHFFFAOYSA-N

> <SMILES>
BrCCC(=O)N1CCN(CC1)C(=O)CCBr

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.41

> <ALOGPS_LOGS>
-2.2

> <JCHEM_POLARIZABILITY>
28.44

> <JCHEM_POLAR_SURFACE_AREA>
40.62

> <JCHEM_REFRACTIVITY>
69.45

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

$$$$
DB00236
  -OEChem-05221216513D

 32 32  0     0  0  0  0  0  0999 V2000
    0.5145    1.0180   -2.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3318    3.5304    2.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6221    0.8988    0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2121    1.7478    1.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4415    3.0906   -1.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2884    3.6329    0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5976   -0.4891   -2.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1005    4.8288    2.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7847   -1.0954   -2.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3469    5.9088    3.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5276    1.6325   -1.2190 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9657    3.0011    1.3036 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4354    1.6263   -3.5418 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0616    3.0083    3.6261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6943   -3.0408   -2.5172 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3621    6.2788    2.3861 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.6752    0.5819    0.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0224   -0.0233    0.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8517    2.0180    1.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3392    1.1720    2.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6004    3.4148   -1.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7977    3.4921   -2.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3536    3.5264   -0.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1067    4.7149    0.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2233   -0.7938   -1.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0907   -0.7671   -3.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2872    5.0842    1.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0527    4.6336    3.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3763   -0.7823   -3.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3245   -0.8542   -1.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9016    6.8508    3.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1205    5.6413    4.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00236

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pipobroman

> <BRANDS>
Amedel; Vercyte

> <CHEMICAL_FORMULA>
C10H16Br2N2O2

> <MOLECULAR_WEIGHT>
356.054

> <EXACT_MASS>
353.95785306

> <IUPAC_NAME>
3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one

> <INCHI_IDENTIFIER>
InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2

> <INCHI_KEY>
InChIKey=NJBFOOCLYDNZJN-UHFFFAOYSA-N

> <SMILES>
BrCCC(=O)N1CCN(CC1)C(=O)CCBr

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.41

> <ALOGPS_LOGS>
-2.2

> <JCHEM_POLARIZABILITY>
28.44

> <JCHEM_POLAR_SURFACE_AREA>
40.62

> <JCHEM_REFRACTIVITY>
69.45

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

$$$$
DB00236
  -OEChem-05221216513D

 32 32  0     0  0  0  0  0  0999 V2000
    2.4034    2.0404    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2719   -1.3717   -3.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -0.0959   -0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280   -1.0867   -1.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9055    1.7545   -1.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    0.7636   -3.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2300    3.5320   -0.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8603   -0.7668   -4.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6640    4.2322    1.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0117   -1.0690   -5.8087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5180    1.2418   -0.6640 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6148   -0.5738   -2.6426 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2969    1.6002    0.7856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5934   -2.5174   -3.0384 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5465    3.7000    2.6948 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7860   -0.3705   -7.4450 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5863   -0.4661    0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2918   -1.2426   -1.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003   -2.0554   -1.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.7230   -2.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1585    1.9107   -1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5476    1.1337   -3.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1336    0.6672   -3.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1887    3.7289   -0.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8654    3.8398   -0.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9866    0.3024   -4.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8416   -1.2260   -4.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5393    5.3143    1.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6958    4.0059    1.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1009   -2.1485   -5.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0088   -0.6257   -5.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00236

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pipobroman

> <BRANDS>
Amedel; Vercyte

> <CHEMICAL_FORMULA>
C10H16Br2N2O2

> <MOLECULAR_WEIGHT>
356.054

> <EXACT_MASS>
353.95785306

> <IUPAC_NAME>
3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one

> <INCHI_IDENTIFIER>
InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2

> <INCHI_KEY>
InChIKey=NJBFOOCLYDNZJN-UHFFFAOYSA-N

> <SMILES>
BrCCC(=O)N1CCN(CC1)C(=O)CCBr

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.41

> <ALOGPS_LOGS>
-2.2

> <JCHEM_POLARIZABILITY>
28.44

> <JCHEM_POLAR_SURFACE_AREA>
40.62

> <JCHEM_REFRACTIVITY>
69.45

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

$$$$
DB00236
  -OEChem-05221216513D

 32 32  0     0  0  0  0  0  0999 V2000
   -0.8493    0.8335   -2.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5892   -1.7828   -0.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6369    0.6778   -2.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5794    0.3278   -1.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0168   -0.5997   -0.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1100   -1.6598   -0.8427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5276    1.7933   -3.8557 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3703   -3.2238    0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3276    1.0456   -5.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5238   -4.1278   -1.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2415    0.3292   -2.0265 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556   -1.0770   -0.7822 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0245    0.5464   -2.4975 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7227   -1.3006   -0.3199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0022    2.2822   -6.6246 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.3341   -5.9998   -0.6736 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.6558    1.7660   -2.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9939    0.1986   -3.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6245    0.4833   -1.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3896    0.9905   -0.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9656   -1.0821   -1.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0039    0.0005    0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9129   -2.3254    0.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0840   -2.2971   -1.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3488    2.3714   -3.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3849    2.4628   -3.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3868   -3.3020    0.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1344   -3.4586    0.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2315    0.4928   -5.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5259    0.3622   -5.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5264   -4.0360   -1.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7766   -3.9406   -1.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00236

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pipobroman

> <BRANDS>
Amedel; Vercyte

> <CHEMICAL_FORMULA>
C10H16Br2N2O2

> <MOLECULAR_WEIGHT>
356.054

> <EXACT_MASS>
353.95785306

> <IUPAC_NAME>
3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one

> <INCHI_IDENTIFIER>
InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2

> <INCHI_KEY>
InChIKey=NJBFOOCLYDNZJN-UHFFFAOYSA-N

> <SMILES>
BrCCC(=O)N1CCN(CC1)C(=O)CCBr

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.41

> <ALOGPS_LOGS>
-2.2

> <JCHEM_POLARIZABILITY>
28.44

> <JCHEM_POLAR_SURFACE_AREA>
40.62

> <JCHEM_REFRACTIVITY>
69.45

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

$$$$
DB00236
  -OEChem-05221216513D

 32 32  0     0  0  0  0  0  0999 V2000
    2.4034    2.0404    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2719   -1.3717   -3.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -0.0959   -0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280   -1.0867   -1.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9055    1.7545   -1.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    0.7636   -3.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9281    1.4679    1.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3249   -1.1448   -4.8533 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8708    2.4419    2.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6742   -2.0306   -5.5594 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5180    1.2418   -0.6640 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6148   -0.5738   -2.6426 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7727    3.1620   -0.2995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9987   -2.2304   -2.8576 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4843    1.7514    3.7333 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.3552   -3.9082   -5.1419 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5863   -0.4661    0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2918   -1.2426   -1.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003   -2.0554   -1.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.7230   -2.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1585    1.9107   -1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5476    1.1337   -3.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1336    0.6672   -3.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3991    0.5104    1.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0575    1.2989    1.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1535   -0.0847   -5.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3376   -1.4032   -5.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3597    3.3825    2.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7679    2.6438    1.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6899   -1.8175   -5.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6307   -1.9428   -6.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00236

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pipobroman

> <BRANDS>
Amedel; Vercyte

> <CHEMICAL_FORMULA>
C10H16Br2N2O2

> <MOLECULAR_WEIGHT>
356.054

> <EXACT_MASS>
353.95785306

> <IUPAC_NAME>
3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one

> <INCHI_IDENTIFIER>
InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2

> <INCHI_KEY>
InChIKey=NJBFOOCLYDNZJN-UHFFFAOYSA-N

> <SMILES>
BrCCC(=O)N1CCN(CC1)C(=O)CCBr

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.41

> <ALOGPS_LOGS>
-2.2

> <JCHEM_POLARIZABILITY>
28.44

> <JCHEM_POLAR_SURFACE_AREA>
40.62

> <JCHEM_REFRACTIVITY>
69.45

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

$$$$
DB00236
  -OEChem-05221216513D

 32 32  0     0  0  0  0  0  0999 V2000
    2.4034    2.0404    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2719   -1.3717   -3.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -0.0959   -0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280   -1.0867   -1.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9055    1.7545   -1.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    0.7636   -3.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9281    1.4679    1.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8603   -0.7668   -4.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.6907    1.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2385   -1.3271   -4.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5180    1.2418   -0.6640 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6148   -0.5738   -2.6426 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7727    3.1620   -0.2995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5934   -2.5174   -3.0384 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5494    1.8141    0.2587 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4131   -1.0218   -3.3479 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5863   -0.4661    0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2918   -1.2426   -1.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003   -2.0554   -1.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.7230   -2.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1585    1.9107   -1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5476    1.1337   -3.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1336    0.6672   -3.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1405    0.8589    1.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1311    2.3191    2.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1685   -0.9502   -5.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9236    0.3075   -4.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0210   -0.1348    0.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6498    0.3052    2.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1957   -2.4119   -5.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7293   -0.8731   -5.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00236

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pipobroman

> <BRANDS>
Amedel; Vercyte

> <CHEMICAL_FORMULA>
C10H16Br2N2O2

> <MOLECULAR_WEIGHT>
356.054

> <EXACT_MASS>
353.95785306

> <IUPAC_NAME>
3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one

> <INCHI_IDENTIFIER>
InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2

> <INCHI_KEY>
InChIKey=NJBFOOCLYDNZJN-UHFFFAOYSA-N

> <SMILES>
BrCCC(=O)N1CCN(CC1)C(=O)CCBr

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.41

> <ALOGPS_LOGS>
-2.2

> <JCHEM_POLARIZABILITY>
28.44

> <JCHEM_POLAR_SURFACE_AREA>
40.62

> <JCHEM_REFRACTIVITY>
69.45

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

$$$$
DB00236
  -OEChem-05221216513D

 32 32  0     0  0  0  0  0  0999 V2000
    2.4034    2.0404    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2719   -1.3717   -3.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -0.0959   -0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280   -1.0867   -1.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9055    1.7545   -1.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    0.7636   -3.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4336    1.3217    0.8916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8603   -0.7668   -4.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6925    2.1484    1.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2385   -1.3271   -4.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5180    1.2418   -0.6640 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6148   -0.5738   -2.6426 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894    3.2740    0.0468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5934   -2.5174   -3.0384 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9983    1.2709    2.1573 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4131   -1.0218   -3.3479 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5863   -0.4661    0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2918   -1.2426   -1.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003   -2.0554   -1.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.7230   -2.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1585    1.9107   -1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5476    1.1337   -3.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1336    0.6672   -3.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6103    0.3449    0.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9879    1.1850    1.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1685   -0.9502   -5.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9236    0.3075   -4.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4801    3.1120    1.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1869    2.3119    0.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1957   -2.4119   -5.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7293   -0.8731   -5.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00236

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pipobroman

> <BRANDS>
Amedel; Vercyte

> <CHEMICAL_FORMULA>
C10H16Br2N2O2

> <MOLECULAR_WEIGHT>
356.054

> <EXACT_MASS>
353.95785306

> <IUPAC_NAME>
3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one

> <INCHI_IDENTIFIER>
InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2

> <INCHI_KEY>
InChIKey=NJBFOOCLYDNZJN-UHFFFAOYSA-N

> <SMILES>
BrCCC(=O)N1CCN(CC1)C(=O)CCBr

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.41

> <ALOGPS_LOGS>
-2.2

> <JCHEM_POLARIZABILITY>
28.44

> <JCHEM_POLAR_SURFACE_AREA>
40.62

> <JCHEM_REFRACTIVITY>
69.45

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

$$$$
DB00236
  -OEChem-05221216513D

 32 32  0     0  0  0  0  0  0999 V2000
    2.4034    2.0404    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2719   -1.3717   -3.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -0.0959   -0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280   -1.0867   -1.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9055    1.7545   -1.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    0.7636   -3.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4336    1.3217    0.8916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8603   -0.7668   -4.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2837    1.6879    2.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7970   -1.7437   -5.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5180    1.2418   -0.6640 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6148   -0.5738   -2.6426 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894    3.2740    0.0468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5934   -2.5174   -3.0384 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4856    1.2837    2.9858 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6347   -0.9398   -6.8501 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5863   -0.4661    0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2918   -1.2426   -1.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003   -2.0554   -1.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.7230   -2.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1585    1.9107   -1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5476    1.1337   -3.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1336    0.6672   -3.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4190    1.5661    0.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2482    0.2552    0.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0379   -0.4604   -5.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4124    0.1186   -4.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4152    2.7639    2.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9735    1.1445    3.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6174   -2.0140   -4.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2940   -2.6505   -5.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00236

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pipobroman

> <BRANDS>
Amedel; Vercyte

> <CHEMICAL_FORMULA>
C10H16Br2N2O2

> <MOLECULAR_WEIGHT>
356.054

> <EXACT_MASS>
353.95785306

> <IUPAC_NAME>
3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one

> <INCHI_IDENTIFIER>
InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2

> <INCHI_KEY>
InChIKey=NJBFOOCLYDNZJN-UHFFFAOYSA-N

> <SMILES>
BrCCC(=O)N1CCN(CC1)C(=O)CCBr

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.41

> <ALOGPS_LOGS>
-2.2

> <JCHEM_POLARIZABILITY>
28.44

> <JCHEM_POLAR_SURFACE_AREA>
40.62

> <JCHEM_REFRACTIVITY>
69.45

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

$$$$
DB00236
  -OEChem-05221216513D

 32 32  0     0  0  0  0  0  0999 V2000
    2.4034    2.0404    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2719   -1.3717   -3.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -0.0959   -0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280   -1.0867   -1.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9055    1.7545   -1.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    0.7636   -3.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3967    1.8710    1.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8603   -0.7668   -4.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4017    2.8136    2.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7970   -1.7437   -5.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5180    1.2418   -0.6640 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6148   -0.5738   -2.6426 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1749    2.8558   -0.4541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5934   -2.5174   -3.0384 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8993    4.6708    1.8660 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6347   -0.9398   -6.8501 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5863   -0.4661    0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2918   -1.2426   -1.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003   -2.0554   -1.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.7230   -2.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1585    1.9107   -1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5476    1.1337   -3.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1336    0.6672   -3.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4132    2.0254    1.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1032    0.8374    1.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0379   -0.4604   -5.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4124    0.1186   -4.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3947    2.6929    3.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3868    2.6915    1.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6174   -2.0140   -4.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2940   -2.6505   -5.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00236

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pipobroman

> <BRANDS>
Amedel; Vercyte

> <CHEMICAL_FORMULA>
C10H16Br2N2O2

> <MOLECULAR_WEIGHT>
356.054

> <EXACT_MASS>
353.95785306

> <IUPAC_NAME>
3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one

> <INCHI_IDENTIFIER>
InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2

> <INCHI_KEY>
InChIKey=NJBFOOCLYDNZJN-UHFFFAOYSA-N

> <SMILES>
BrCCC(=O)N1CCN(CC1)C(=O)CCBr

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.41

> <ALOGPS_LOGS>
-2.2

> <JCHEM_POLARIZABILITY>
28.44

> <JCHEM_POLAR_SURFACE_AREA>
40.62

> <JCHEM_REFRACTIVITY>
69.45

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

$$$$
DB00236
  -OEChem-05221216513D

 32 32  0     0  0  0  0  0  0999 V2000
    2.4034    2.0404    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2719   -1.3717   -3.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -0.0959   -0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280   -1.0867   -1.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9055    1.7545   -1.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    0.7636   -3.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9281    1.4679    1.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0769   -2.3707   -2.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8708    2.4419    2.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4127   -2.6169   -3.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5180    1.2418   -0.6640 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6148   -0.5738   -2.6426 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7727    3.1620   -0.2995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4258   -1.3056   -4.5857 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4374    2.7656    0.9014 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4790   -0.9851   -3.2731 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5863   -0.4661    0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2918   -1.2426   -1.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003   -2.0554   -1.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.7230   -2.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1585    1.9107   -1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5476    1.1337   -3.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1336    0.6672   -3.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3991    0.5104    1.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0575    1.2989    1.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1737   -1.9948   -1.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4932   -3.2925   -2.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529    2.0292    2.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4161    3.4187    2.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9987   -3.3411   -2.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3228   -2.9554   -4.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00236

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pipobroman

> <BRANDS>
Amedel; Vercyte

> <CHEMICAL_FORMULA>
C10H16Br2N2O2

> <MOLECULAR_WEIGHT>
356.054

> <EXACT_MASS>
353.95785306

> <IUPAC_NAME>
3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one

> <INCHI_IDENTIFIER>
InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2

> <INCHI_KEY>
InChIKey=NJBFOOCLYDNZJN-UHFFFAOYSA-N

> <SMILES>
BrCCC(=O)N1CCN(CC1)C(=O)CCBr

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.41

> <ALOGPS_LOGS>
-2.2

> <JCHEM_POLARIZABILITY>
28.44

> <JCHEM_POLAR_SURFACE_AREA>
40.62

> <JCHEM_REFRACTIVITY>
69.45

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

$$$$
DB00236
  -OEChem-05221216513D

 32 32  0     0  0  0  0  0  0999 V2000
    2.4034    2.0404    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2719   -1.3717   -3.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -0.0959   -0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280   -1.0867   -1.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9055    1.7545   -1.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    0.7636   -3.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7356    3.3858   -0.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8603   -0.7668   -4.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7011    4.1330    0.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7970   -1.7437   -5.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5180    1.2418   -0.6640 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6148   -0.5738   -2.6426 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9136    1.7122    1.1319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5934   -2.5174   -3.0384 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9012    4.5009    2.0928 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8381   -3.3391   -5.8640 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5863   -0.4661    0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2918   -1.2426   -1.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003   -2.0554   -1.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.7230   -2.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1585    1.9107   -1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5476    1.1337   -3.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1336    0.6672   -3.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8018    3.9259   -0.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1987    3.1873   -1.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0379   -0.4604   -5.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4124    0.1186   -4.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9438    5.1092   -0.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6236    3.5781    0.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2253   -1.3076   -6.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6014   -2.0865   -4.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00236

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pipobroman

> <BRANDS>
Amedel; Vercyte

> <CHEMICAL_FORMULA>
C10H16Br2N2O2

> <MOLECULAR_WEIGHT>
356.054

> <EXACT_MASS>
353.95785306

> <IUPAC_NAME>
3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one

> <INCHI_IDENTIFIER>
InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2

> <INCHI_KEY>
InChIKey=NJBFOOCLYDNZJN-UHFFFAOYSA-N

> <SMILES>
BrCCC(=O)N1CCN(CC1)C(=O)CCBr

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.41

> <ALOGPS_LOGS>
-2.2

> <JCHEM_POLARIZABILITY>
28.44

> <JCHEM_POLAR_SURFACE_AREA>
40.62

> <JCHEM_REFRACTIVITY>
69.45

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

$$$$
DB00236
  -OEChem-05221216513D

 32 32  0     0  0  0  0  0  0999 V2000
    0.5145    1.0180   -2.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3318    3.5304    2.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6221    0.8988    0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2121    1.7478    1.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4415    3.0906   -1.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2884    3.6329    0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5976   -0.4891   -2.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6032    4.3433    2.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5737   -1.0182   -3.8887 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7780    3.5026    2.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5276    1.6325   -1.2190 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9657    3.0011    1.3036 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4354    1.6263   -3.5418 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6850    3.3756    3.5805 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7731   -2.9577   -3.9087 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.0696    2.0171    3.3560 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.6752    0.5819    0.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0224   -0.0233    0.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8517    2.0180    1.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3392    1.1720    2.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6004    3.4148   -1.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7977    3.4921   -2.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3536    3.5264   -0.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1067    4.7149    0.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2217   -0.8732   -1.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5455   -0.7441   -1.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7265    4.7450    3.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4534    5.1683    1.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4185   -0.6263   -4.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3596   -0.7965   -4.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7006    4.0891    2.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    3.0629    1.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00236

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pipobroman

> <BRANDS>
Amedel; Vercyte

> <CHEMICAL_FORMULA>
C10H16Br2N2O2

> <MOLECULAR_WEIGHT>
356.054

> <EXACT_MASS>
353.95785306

> <IUPAC_NAME>
3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one

> <INCHI_IDENTIFIER>
InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2

> <INCHI_KEY>
InChIKey=NJBFOOCLYDNZJN-UHFFFAOYSA-N

> <SMILES>
BrCCC(=O)N1CCN(CC1)C(=O)CCBr

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.41

> <ALOGPS_LOGS>
-2.2

> <JCHEM_POLARIZABILITY>
28.44

> <JCHEM_POLAR_SURFACE_AREA>
40.62

> <JCHEM_REFRACTIVITY>
69.45

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

$$$$
DB00236
  -OEChem-05221216513D

 32 32  0     0  0  0  0  0  0999 V2000
    2.4034    2.0404    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2719   -1.3717   -3.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -0.0959   -0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280   -1.0867   -1.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9055    1.7545   -1.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    0.7636   -3.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4336    1.3217    0.8916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8603   -0.7668   -4.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8280    1.6947    0.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7970   -1.7437   -5.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5180    1.2418   -0.6640 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6148   -0.5738   -2.6426 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894    3.2740    0.0468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5934   -2.5174   -3.0384 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1445    1.1324   -1.3931 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8381   -3.3391   -5.8640 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5863   -0.4661    0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2918   -1.2426   -1.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003   -2.0554   -1.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.7230   -2.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1585    1.9107   -1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5476    1.1337   -3.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1336    0.6672   -3.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2402    0.2516    0.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2729    1.6441    1.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0379   -0.4604   -5.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4124    0.1186   -4.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5774    1.1748    1.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0149    2.7718    0.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2253   -1.3076   -6.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6014   -2.0865   -4.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00236

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pipobroman

> <BRANDS>
Amedel; Vercyte

> <CHEMICAL_FORMULA>
C10H16Br2N2O2

> <MOLECULAR_WEIGHT>
356.054

> <EXACT_MASS>
353.95785306

> <IUPAC_NAME>
3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one

> <INCHI_IDENTIFIER>
InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2

> <INCHI_KEY>
InChIKey=NJBFOOCLYDNZJN-UHFFFAOYSA-N

> <SMILES>
BrCCC(=O)N1CCN(CC1)C(=O)CCBr

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.41

> <ALOGPS_LOGS>
-2.2

> <JCHEM_POLARIZABILITY>
28.44

> <JCHEM_POLAR_SURFACE_AREA>
40.62

> <JCHEM_REFRACTIVITY>
69.45

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

$$$$
DB00236
  -OEChem-05221216513D

 32 32  0     0  0  0  0  0  0999 V2000
    2.4034    2.0404    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2719   -1.3717   -3.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -0.0959   -0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280   -1.0867   -1.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9055    1.7545   -1.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    0.7636   -3.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3967    1.8710    1.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8603   -0.7668   -4.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7709    3.1663    2.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0117   -1.0690   -5.8087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5180    1.2418   -0.6640 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6148   -0.5738   -2.6426 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1749    2.8558   -0.4541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5934   -2.5174   -3.0384 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6763    2.9850    4.1756 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.2500   -2.9919   -6.0267 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5863   -0.4661    0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2918   -1.2426   -1.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003   -2.0554   -1.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.7230   -2.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1585    1.9107   -1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5476    1.1337   -3.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1336    0.6672   -3.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0722    1.0531    1.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3783    1.5888    1.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9866    0.3024   -4.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8416   -1.2260   -4.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0624    3.9575    1.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7881    3.4947    2.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0154   -0.6588   -5.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4066   -0.6992   -6.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00236

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pipobroman

> <BRANDS>
Amedel; Vercyte

> <CHEMICAL_FORMULA>
C10H16Br2N2O2

> <MOLECULAR_WEIGHT>
356.054

> <EXACT_MASS>
353.95785306

> <IUPAC_NAME>
3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one

> <INCHI_IDENTIFIER>
InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2

> <INCHI_KEY>
InChIKey=NJBFOOCLYDNZJN-UHFFFAOYSA-N

> <SMILES>
BrCCC(=O)N1CCN(CC1)C(=O)CCBr

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.41

> <ALOGPS_LOGS>
-2.2

> <JCHEM_POLARIZABILITY>
28.44

> <JCHEM_POLAR_SURFACE_AREA>
40.62

> <JCHEM_REFRACTIVITY>
69.45

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

$$$$
DB00236
  -OEChem-05221216513D

 32 32  0     0  0  0  0  0  0999 V2000
    2.4034    2.0404    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2719   -1.3717   -3.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -0.0959   -0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280   -1.0867   -1.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9055    1.7545   -1.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    0.7636   -3.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9281    1.4679    1.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0487   -2.8613   -3.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8708    2.4419    2.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5072   -3.5260   -4.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5180    1.2418   -0.6640 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6148   -0.5738   -2.6426 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7727    3.1620   -0.2995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2046   -0.9324   -4.0410 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4374    2.7656    0.9014 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1393   -5.4403   -4.5272 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5863   -0.4661    0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2918   -1.2426   -1.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003   -2.0554   -1.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.7230   -2.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1585    1.9107   -1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5476    1.1337   -3.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1336    0.6672   -3.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3991    0.5104    1.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0575    1.2989    1.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5670   -3.2390   -2.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0253   -3.0042   -3.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529    2.0292    2.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4161    3.4187    2.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0458   -3.1356   -5.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5813   -3.4199   -4.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00236

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pipobroman

> <BRANDS>
Amedel; Vercyte

> <CHEMICAL_FORMULA>
C10H16Br2N2O2

> <MOLECULAR_WEIGHT>
356.054

> <EXACT_MASS>
353.95785306

> <IUPAC_NAME>
3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one

> <INCHI_IDENTIFIER>
InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2

> <INCHI_KEY>
InChIKey=NJBFOOCLYDNZJN-UHFFFAOYSA-N

> <SMILES>
BrCCC(=O)N1CCN(CC1)C(=O)CCBr

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.41

> <ALOGPS_LOGS>
-2.2

> <JCHEM_POLARIZABILITY>
28.44

> <JCHEM_POLAR_SURFACE_AREA>
40.62

> <JCHEM_REFRACTIVITY>
69.45

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

$$$$
DB00236
  -OEChem-05221216513D

 32 32  0     0  0  0  0  0  0999 V2000
    2.4034    2.0404    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2719   -1.3717   -3.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -0.0959   -0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280   -1.0867   -1.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9055    1.7545   -1.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    0.7636   -3.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9281    1.4679    1.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8603   -0.7668   -4.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8708    2.4419    2.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4979   -1.5947   -5.8232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5180    1.2418   -0.6640 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6148   -0.5738   -2.6426 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7727    3.1620   -0.2995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5934   -2.5174   -3.0384 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4843    1.7514    3.7333 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4323   -1.6150   -6.0985 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5863   -0.4661    0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2918   -1.2426   -1.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003   -2.0554   -1.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.7230   -2.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1585    1.9107   -1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5476    1.1337   -3.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1336    0.6672   -3.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3991    0.5104    1.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0575    1.2989    1.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5103    0.2628   -4.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9424   -0.7668   -4.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3597    3.3825    2.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7679    2.6438    1.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9233   -1.1583   -6.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8105   -2.6393   -5.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00236

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pipobroman

> <BRANDS>
Amedel; Vercyte

> <CHEMICAL_FORMULA>
C10H16Br2N2O2

> <MOLECULAR_WEIGHT>
356.054

> <EXACT_MASS>
353.95785306

> <IUPAC_NAME>
3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one

> <INCHI_IDENTIFIER>
InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2

> <INCHI_KEY>
InChIKey=NJBFOOCLYDNZJN-UHFFFAOYSA-N

> <SMILES>
BrCCC(=O)N1CCN(CC1)C(=O)CCBr

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.41

> <ALOGPS_LOGS>
-2.2

> <JCHEM_POLARIZABILITY>
28.44

> <JCHEM_POLAR_SURFACE_AREA>
40.62

> <JCHEM_REFRACTIVITY>
69.45

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

$$$$
DB00236
  -OEChem-05221216513D

 32 32  0     0  0  0  0  0  0999 V2000
    2.4034    2.0404    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2719   -1.3717   -3.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -0.0959   -0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280   -1.0867   -1.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9055    1.7545   -1.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    0.7636   -3.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2300    3.5320   -0.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8603   -0.7668   -4.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8539    3.9488    0.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7970   -1.7437   -5.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5180    1.2418   -0.6640 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6148   -0.5738   -2.6426 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2969    1.6002    0.7856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5934   -2.5174   -3.0384 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5398    3.3882    2.2255 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6347   -0.9398   -6.8501 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5863   -0.4661    0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2918   -1.2426   -1.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003   -2.0554   -1.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.7230   -2.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1585    1.9107   -1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5476    1.1337   -3.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1336    0.6672   -3.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255    3.8016   -1.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9902    3.9876    0.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0379   -0.4604   -5.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4124    0.1186   -4.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0809    3.4571   -0.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7027    5.0317    0.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6174   -2.0140   -4.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2940   -2.6505   -5.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00236

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pipobroman

> <BRANDS>
Amedel; Vercyte

> <CHEMICAL_FORMULA>
C10H16Br2N2O2

> <MOLECULAR_WEIGHT>
356.054

> <EXACT_MASS>
353.95785306

> <IUPAC_NAME>
3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one

> <INCHI_IDENTIFIER>
InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2

> <INCHI_KEY>
InChIKey=NJBFOOCLYDNZJN-UHFFFAOYSA-N

> <SMILES>
BrCCC(=O)N1CCN(CC1)C(=O)CCBr

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.41

> <ALOGPS_LOGS>
-2.2

> <JCHEM_POLARIZABILITY>
28.44

> <JCHEM_POLAR_SURFACE_AREA>
40.62

> <JCHEM_REFRACTIVITY>
69.45

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

$$$$
DB00236
  -OEChem-05221216513D

 32 32  0     0  0  0  0  0  0999 V2000
    2.4034    2.0404    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2719   -1.3717   -3.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -0.0959   -0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280   -1.0867   -1.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9055    1.7545   -1.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    0.7636   -3.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9281    1.4679    1.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3531   -0.6543   -4.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.6907    1.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7186   -1.0877   -3.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5180    1.2418   -0.6640 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6148   -0.5738   -2.6426 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7727    3.1620   -0.2995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2200   -2.6036   -3.4023 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9379    0.0227    2.7833 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9162   -0.7736   -1.7390 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5863   -0.4661    0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2918   -1.2426   -1.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003   -2.0554   -1.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.7230   -2.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1585    1.9107   -1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5476    1.1337   -3.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1336    0.6672   -3.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1405    0.8589    1.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1311    2.3191    2.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1978   -0.8471   -5.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2116    0.4101   -3.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9712    1.3370    0.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0536   -0.1810    0.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8532   -2.1636   -3.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5353   -0.5493   -4.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00236

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pipobroman

> <BRANDS>
Amedel; Vercyte

> <CHEMICAL_FORMULA>
C10H16Br2N2O2

> <MOLECULAR_WEIGHT>
356.054

> <EXACT_MASS>
353.95785306

> <IUPAC_NAME>
3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one

> <INCHI_IDENTIFIER>
InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2

> <INCHI_KEY>
InChIKey=NJBFOOCLYDNZJN-UHFFFAOYSA-N

> <SMILES>
BrCCC(=O)N1CCN(CC1)C(=O)CCBr

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.41

> <ALOGPS_LOGS>
-2.2

> <JCHEM_POLARIZABILITY>
28.44

> <JCHEM_POLAR_SURFACE_AREA>
40.62

> <JCHEM_REFRACTIVITY>
69.45

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

$$$$
DB00236
  -OEChem-05221216513D

 32 32  0     0  0  0  0  0  0999 V2000
    2.4034    2.0404    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2719   -1.3717   -3.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -0.0959   -0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280   -1.0867   -1.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9055    1.7545   -1.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    0.7636   -3.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4336    1.3217    0.8916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8603   -0.7668   -4.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6925    2.1484    1.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7970   -1.7437   -5.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5180    1.2418   -0.6640 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6148   -0.5738   -2.6426 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894    3.2740    0.0468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5934   -2.5174   -3.0384 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5118    2.4116   -0.7442 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2111   -2.3006   -4.0621 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5863   -0.4661    0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2918   -1.2426   -1.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003   -2.0554   -1.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.7230   -2.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1585    1.9107   -1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5476    1.1337   -3.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1336    0.6672   -3.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6103    0.3449    0.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9879    1.1850    1.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0379   -0.4604   -5.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4124    0.1186   -4.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4416    1.6295    1.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5151    3.1454    1.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2664   -2.6585   -5.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2936   -1.3264   -6.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00236

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pipobroman

> <BRANDS>
Amedel; Vercyte

> <CHEMICAL_FORMULA>
C10H16Br2N2O2

> <MOLECULAR_WEIGHT>
356.054

> <EXACT_MASS>
353.95785306

> <IUPAC_NAME>
3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one

> <INCHI_IDENTIFIER>
InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2

> <INCHI_KEY>
InChIKey=NJBFOOCLYDNZJN-UHFFFAOYSA-N

> <SMILES>
BrCCC(=O)N1CCN(CC1)C(=O)CCBr

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.41

> <ALOGPS_LOGS>
-2.2

> <JCHEM_POLARIZABILITY>
28.44

> <JCHEM_POLAR_SURFACE_AREA>
40.62

> <JCHEM_REFRACTIVITY>
69.45

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

$$$$
DB00236
  -OEChem-05221216513D

 32 32  0     0  0  0  0  0  0999 V2000
    2.4034    2.0404    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2719   -1.3717   -3.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -0.0959   -0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280   -1.0867   -1.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9055    1.7545   -1.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    0.7636   -3.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9281    1.4679    1.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3249   -1.1448   -4.8533 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8708    2.4419    2.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6845   -2.4242   -5.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5180    1.2418   -0.6640 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6148   -0.5738   -2.6426 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7727    3.1620   -0.2995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9987   -2.2304   -2.8576 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9919    4.1533    2.3333 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8461   -2.1223   -7.4905 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5863   -0.4661    0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2918   -1.2426   -1.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003   -2.0554   -1.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.7230   -2.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1585    1.9107   -1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5476    1.1337   -3.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1336    0.6672   -3.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3991    0.5104    1.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0575    1.2989    1.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6377   -0.7416   -5.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0985   -0.3940   -5.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7223    2.6607    1.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2317    2.0933    2.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6620   -2.7887   -5.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0624   -3.2127   -5.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00236

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pipobroman

> <BRANDS>
Amedel; Vercyte

> <CHEMICAL_FORMULA>
C10H16Br2N2O2

> <MOLECULAR_WEIGHT>
356.054

> <EXACT_MASS>
353.95785306

> <IUPAC_NAME>
3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one

> <INCHI_IDENTIFIER>
InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2

> <INCHI_KEY>
InChIKey=NJBFOOCLYDNZJN-UHFFFAOYSA-N

> <SMILES>
BrCCC(=O)N1CCN(CC1)C(=O)CCBr

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.41

> <ALOGPS_LOGS>
-2.2

> <JCHEM_POLARIZABILITY>
28.44

> <JCHEM_POLAR_SURFACE_AREA>
40.62

> <JCHEM_REFRACTIVITY>
69.45

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

$$$$
DB00236
  -OEChem-05221216513D

 32 32  0     0  0  0  0  0  0999 V2000
    2.4034    2.0404    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2719   -1.3717   -3.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -0.0959   -0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280   -1.0867   -1.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9055    1.7545   -1.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    0.7636   -3.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4336    1.3217    0.8916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3249   -1.1448   -4.8533 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3067    0.4511    0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6845   -2.4242   -5.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5180    1.2418   -0.6640 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6148   -0.5738   -2.6426 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894    3.2740    0.0468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9987   -2.2304   -2.8576 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7012   -0.4124    1.0734 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8461   -2.1223   -7.4905 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5863   -0.4661    0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2918   -1.2426   -1.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003   -2.0554   -1.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.7230   -2.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1585    1.9107   -1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5476    1.1337   -3.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1336    0.6672   -3.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9095    0.7556    1.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0374    2.0964    1.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6377   -0.7416   -5.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0985   -0.3940   -5.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8292    1.0545   -0.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7528   -0.3498   -0.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6620   -2.7887   -5.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0624   -3.2127   -5.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00236

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pipobroman

> <BRANDS>
Amedel; Vercyte

> <CHEMICAL_FORMULA>
C10H16Br2N2O2

> <MOLECULAR_WEIGHT>
356.054

> <EXACT_MASS>
353.95785306

> <IUPAC_NAME>
3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one

> <INCHI_IDENTIFIER>
InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2

> <INCHI_KEY>
InChIKey=NJBFOOCLYDNZJN-UHFFFAOYSA-N

> <SMILES>
BrCCC(=O)N1CCN(CC1)C(=O)CCBr

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.41

> <ALOGPS_LOGS>
-2.2

> <JCHEM_POLARIZABILITY>
28.44

> <JCHEM_POLAR_SURFACE_AREA>
40.62

> <JCHEM_REFRACTIVITY>
69.45

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

$$$$
DB00236
  -OEChem-05221216513D

 32 32  0     0  0  0  0  0  0999 V2000
    0.5145    1.0180   -2.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3318    3.5304    2.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6221    0.8988    0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2121    1.7478    1.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4415    3.0906   -1.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2884    3.6329    0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5976   -0.4891   -2.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1005    4.8288    2.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0383   -0.9395   -2.5282 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0298    4.9239    3.6959 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5276    1.6325   -1.2190 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9657    3.0011    1.3036 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4354    1.6263   -3.5418 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0616    3.0083    3.6261 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1626   -2.8833   -2.4388 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.2530    3.4062    3.7441 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.6752    0.5819    0.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0224   -0.0233    0.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8517    2.0180    1.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3392    1.1720    2.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6004    3.4148   -1.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7977    3.4921   -2.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3536    3.5264   -0.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1067    4.7149    0.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0091   -0.8583   -3.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1383   -0.8225   -1.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3807    5.6464    2.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6787    4.8190    1.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5920   -0.5657   -1.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5481   -0.6375   -3.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4661    4.8816    4.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6515    5.8236    3.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00236

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pipobroman

> <BRANDS>
Amedel; Vercyte

> <CHEMICAL_FORMULA>
C10H16Br2N2O2

> <MOLECULAR_WEIGHT>
356.054

> <EXACT_MASS>
353.95785306

> <IUPAC_NAME>
3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one

> <INCHI_IDENTIFIER>
InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2

> <INCHI_KEY>
InChIKey=NJBFOOCLYDNZJN-UHFFFAOYSA-N

> <SMILES>
BrCCC(=O)N1CCN(CC1)C(=O)CCBr

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.41

> <ALOGPS_LOGS>
-2.2

> <JCHEM_POLARIZABILITY>
28.44

> <JCHEM_POLAR_SURFACE_AREA>
40.62

> <JCHEM_REFRACTIVITY>
69.45

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

$$$$
DB00236
  -OEChem-05221216513D

 32 32  0     0  0  0  0  0  0999 V2000
    0.5145    1.0180   -2.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3318    3.5304    2.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4415    3.0906   -1.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2884    3.6329    0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6221    0.8988    0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2121    1.7478    1.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4162    1.9393   -3.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0961    4.8314    2.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4121    1.1447   -4.9479 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1459    6.0046    2.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5276    1.6325   -1.2190 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9657    3.0011    1.3036 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5824   -0.2008   -2.6471 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0649    3.0064    3.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1929    2.3176   -6.4900 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0072    5.9201    4.1321 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6195    3.3355   -0.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7382    3.5812   -2.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3573    3.4371   -0.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1735    4.7263    0.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6414    0.5097    0.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0413    0.0222   -0.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8708    1.9183    1.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4237    1.2082    2.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2413    2.6494   -3.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5264    2.4785   -3.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7255    4.8309    1.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7318    4.8355    3.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4378    0.4573   -4.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3390    0.5875   -5.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4674    5.9828    1.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6580    6.9703    2.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00236

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pipobroman

> <BRANDS>
Amedel; Vercyte

> <CHEMICAL_FORMULA>
C10H16Br2N2O2

> <MOLECULAR_WEIGHT>
356.054

> <EXACT_MASS>
353.95785306

> <IUPAC_NAME>
3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one

> <INCHI_IDENTIFIER>
InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2

> <INCHI_KEY>
InChIKey=NJBFOOCLYDNZJN-UHFFFAOYSA-N

> <SMILES>
BrCCC(=O)N1CCN(CC1)C(=O)CCBr

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.41

> <ALOGPS_LOGS>
-2.2

> <JCHEM_POLARIZABILITY>
28.44

> <JCHEM_POLAR_SURFACE_AREA>
40.62

> <JCHEM_REFRACTIVITY>
69.45

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

$$$$
DB00236
  -OEChem-05221216513D

 32 32  0     0  0  0  0  0  0999 V2000
   -0.8493    0.8335   -2.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5892   -1.7828   -0.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6369    0.6778   -2.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5794    0.3278   -1.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0168   -0.5997   -0.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1100   -1.6598   -0.8427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5985    1.1776   -4.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3703   -3.2238    0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8741   -0.0163   -5.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6742   -3.8632    0.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2415    0.3292   -2.0265 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556   -1.0770   -0.7822 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9695    1.0105   -2.2522 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7227   -1.3006   -0.3199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7000   -0.6550   -4.8223 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.3897   -5.6978    1.0264 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.6558    1.7660   -2.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9939    0.1986   -3.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6245    0.4833   -1.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3896    0.9905   -0.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9656   -1.0821   -1.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0039    0.0005    0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9129   -2.3254    0.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0840   -2.2971   -1.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4258    1.5395   -4.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2861    1.9884   -4.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8994   -3.7343   -0.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6778   -3.2100    0.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2267   -0.8546   -4.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7620    0.2032   -6.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1076   -3.3365    1.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4063   -3.9102   -0.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00236

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pipobroman

> <BRANDS>
Amedel; Vercyte

> <CHEMICAL_FORMULA>
C10H16Br2N2O2

> <MOLECULAR_WEIGHT>
356.054

> <EXACT_MASS>
353.95785306

> <IUPAC_NAME>
3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one

> <INCHI_IDENTIFIER>
InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2

> <INCHI_KEY>
InChIKey=NJBFOOCLYDNZJN-UHFFFAOYSA-N

> <SMILES>
BrCCC(=O)N1CCN(CC1)C(=O)CCBr

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.41

> <ALOGPS_LOGS>
-2.2

> <JCHEM_POLARIZABILITY>
28.44

> <JCHEM_POLAR_SURFACE_AREA>
40.62

> <JCHEM_REFRACTIVITY>
69.45

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

$$$$
DB00236
  -OEChem-05221216513D

 32 32  0     0  0  0  0  0  0999 V2000
    2.4034    2.0404    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2719   -1.3717   -3.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -0.0959   -0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280   -1.0867   -1.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9055    1.7545   -1.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    0.7636   -3.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9281    1.4679    1.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8603   -0.7668   -4.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2252    2.5726    2.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1454   -0.0399   -4.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5180    1.2418   -0.6640 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6148   -0.5738   -2.6426 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7727    3.1620   -0.2995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5934   -2.5174   -3.0384 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6385    3.6577    2.6631 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4923   -1.2750   -3.6148 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5863   -0.4661    0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2918   -1.2426   -1.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003   -2.0554   -1.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.7230   -2.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1585    1.9107   -1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5476    1.1337   -3.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1336    0.6672   -3.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8042    0.8619    1.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1401    0.8223    1.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9975   -1.5651   -5.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1181   -0.0618   -4.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9763    3.2576    1.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5536    2.2008    3.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5744    0.3999   -5.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0223    0.7354   -3.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00236

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pipobroman

> <BRANDS>
Amedel; Vercyte

> <CHEMICAL_FORMULA>
C10H16Br2N2O2

> <MOLECULAR_WEIGHT>
356.054

> <EXACT_MASS>
353.95785306

> <IUPAC_NAME>
3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one

> <INCHI_IDENTIFIER>
InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2

> <INCHI_KEY>
InChIKey=NJBFOOCLYDNZJN-UHFFFAOYSA-N

> <SMILES>
BrCCC(=O)N1CCN(CC1)C(=O)CCBr

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.41

> <ALOGPS_LOGS>
-2.2

> <JCHEM_POLARIZABILITY>
28.44

> <JCHEM_POLAR_SURFACE_AREA>
40.62

> <JCHEM_REFRACTIVITY>
69.45

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

$$$$
DB00236
  -OEChem-05221216513D

 32 32  0     0  0  0  0  0  0999 V2000
    0.5145    1.0180   -2.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3318    3.5304    2.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6221    0.8988    0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2121    1.7478    1.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4415    3.0906   -1.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2884    3.6329    0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5976   -0.4891   -2.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1005    4.8288    2.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7847   -1.0954   -2.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1541    6.0052    2.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5276    1.6325   -1.2190 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9657    3.0011    1.3036 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4354    1.6263   -3.5418 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0616    3.0083    3.6261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8753   -0.4685   -3.9118 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0129    5.9260    4.1279 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.6752    0.5819    0.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0224   -0.0233    0.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6004    3.4148   -1.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7977    3.4921   -2.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3536    3.5264   -0.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1067    4.7149    0.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2233   -0.7938   -1.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0907   -0.7671   -3.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7311    4.8253    1.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7349    4.8317    3.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3098   -0.7813   -1.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7767   -2.1875   -2.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4767    5.9848    1.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6694    6.9692    2.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
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  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
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  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00236

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pipobroman

> <BRANDS>
Amedel; Vercyte

> <CHEMICAL_FORMULA>
C10H16Br2N2O2

> <MOLECULAR_WEIGHT>
356.054

> <EXACT_MASS>
353.95785306

> <IUPAC_NAME>
3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one

> <INCHI_IDENTIFIER>
InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2

> <INCHI_KEY>
InChIKey=NJBFOOCLYDNZJN-UHFFFAOYSA-N

> <SMILES>
BrCCC(=O)N1CCN(CC1)C(=O)CCBr

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.41

> <ALOGPS_LOGS>
-2.2

> <JCHEM_POLARIZABILITY>
28.44

> <JCHEM_POLAR_SURFACE_AREA>
40.62

> <JCHEM_REFRACTIVITY>
69.45

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

$$$$
DB00236
  -OEChem-05221216513D

 32 32  0     0  0  0  0  0  0999 V2000
    2.4034    2.0404    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2719   -1.3717   -3.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -0.0959   -0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280   -1.0867   -1.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9055    1.7545   -1.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    0.7636   -3.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9281    1.4679    1.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8603   -0.7668   -4.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0243    1.8432    2.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1454   -0.0399   -4.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5180    1.2418   -0.6640 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6148   -0.5738   -2.6426 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7727    3.1620   -0.2995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5934   -2.5174   -3.0384 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6418    1.0321    4.1626 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4923   -1.2750   -3.6148 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5863   -0.4661    0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2918   -1.2426   -1.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003   -2.0554   -1.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.7230   -2.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1585    1.9107   -1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5476    1.1337   -3.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1336    0.6672   -3.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9505    1.8206    1.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9380    0.3843    1.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9975   -1.5651   -5.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1181   -0.0618   -4.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0138    1.4582    2.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9815    2.9215    2.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5744    0.3999   -5.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0223    0.7354   -3.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00236

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pipobroman

> <BRANDS>
Amedel; Vercyte

> <CHEMICAL_FORMULA>
C10H16Br2N2O2

> <MOLECULAR_WEIGHT>
356.054

> <EXACT_MASS>
353.95785306

> <IUPAC_NAME>
3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one

> <INCHI_IDENTIFIER>
InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2

> <INCHI_KEY>
InChIKey=NJBFOOCLYDNZJN-UHFFFAOYSA-N

> <SMILES>
BrCCC(=O)N1CCN(CC1)C(=O)CCBr

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.41

> <ALOGPS_LOGS>
-2.2

> <JCHEM_POLARIZABILITY>
28.44

> <JCHEM_POLAR_SURFACE_AREA>
40.62

> <JCHEM_REFRACTIVITY>
69.45

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

$$$$
DB00236
  -OEChem-05221216513D

 32 32  0     0  0  0  0  0  0999 V2000
    0.5145    1.0180   -2.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3318    3.5304    2.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4415    3.0906   -1.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2884    3.6329    0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6221    0.8988    0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2121    1.7478    1.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2474    1.7382   -3.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0961    4.8314    2.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8110    0.7512   -4.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4260    5.2868    3.9111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5276    1.6325   -1.2190 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9657    3.0011    1.3036 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0810   -0.0471   -2.7278 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0649    3.0064    3.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9556   -0.5538   -3.6644 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.4928    6.9186    3.8787 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6195    3.3355   -0.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7382    3.5812   -2.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3573    3.4371   -0.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1735    4.7263    0.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6414    0.5097    0.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0413    0.0222   -0.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8708    1.9183    1.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4237    1.2082    2.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4244    2.4627   -4.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0599    2.2701   -3.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    5.5594    1.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0158    4.6325    1.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0088    0.1739   -5.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4217    1.2239   -5.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0385    4.5410    4.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5382    5.5078    4.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00236

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pipobroman

> <BRANDS>
Amedel; Vercyte

> <CHEMICAL_FORMULA>
C10H16Br2N2O2

> <MOLECULAR_WEIGHT>
356.054

> <EXACT_MASS>
353.95785306

> <IUPAC_NAME>
3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one

> <INCHI_IDENTIFIER>
InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2

> <INCHI_KEY>
InChIKey=NJBFOOCLYDNZJN-UHFFFAOYSA-N

> <SMILES>
BrCCC(=O)N1CCN(CC1)C(=O)CCBr

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.41

> <ALOGPS_LOGS>
-2.2

> <JCHEM_POLARIZABILITY>
28.44

> <JCHEM_POLAR_SURFACE_AREA>
40.62

> <JCHEM_REFRACTIVITY>
69.45

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

$$$$
DB00236
  -OEChem-05221216513D

 32 32  0     0  0  0  0  0  0999 V2000
    2.4034    2.0404    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2719   -1.3717   -3.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -0.0959   -0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280   -1.0867   -1.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9055    1.7545   -1.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    0.7636   -3.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9281    1.4679    1.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3249   -1.1448   -4.8533 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8708    2.4419    2.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6845   -2.4242   -5.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5180    1.2418   -0.6640 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6148   -0.5738   -2.6426 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7727    3.1620   -0.2995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9987   -2.2304   -2.8576 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9919    4.1533    2.3333 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.6805   -3.7874   -5.2874 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5863   -0.4661    0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2918   -1.2426   -1.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003   -2.0554   -1.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.7230   -2.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1585    1.9107   -1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5476    1.1337   -3.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1336    0.6672   -3.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3991    0.5104    1.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0575    1.2989    1.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6377   -0.7416   -5.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0985   -0.3940   -5.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7223    2.6607    1.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2317    2.0933    2.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7236   -2.2626   -6.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6300   -2.8558   -5.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00236

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pipobroman

> <BRANDS>
Amedel; Vercyte

> <CHEMICAL_FORMULA>
C10H16Br2N2O2

> <MOLECULAR_WEIGHT>
356.054

> <EXACT_MASS>
353.95785306

> <IUPAC_NAME>
3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one

> <INCHI_IDENTIFIER>
InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2

> <INCHI_KEY>
InChIKey=NJBFOOCLYDNZJN-UHFFFAOYSA-N

> <SMILES>
BrCCC(=O)N1CCN(CC1)C(=O)CCBr

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.41

> <ALOGPS_LOGS>
-2.2

> <JCHEM_POLARIZABILITY>
28.44

> <JCHEM_POLAR_SURFACE_AREA>
40.62

> <JCHEM_REFRACTIVITY>
69.45

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

$$$$
DB00236
  -OEChem-05221216513D

 32 32  0     0  0  0  0  0  0999 V2000
    2.4034    2.0404    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2719   -1.3717   -3.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -0.0959   -0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280   -1.0867   -1.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9055    1.7545   -1.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    0.7636   -3.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4336    1.3217    0.8916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3249   -1.1448   -4.8533 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3067    0.4511    0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6845   -2.4242   -5.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5180    1.2418   -0.6640 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6148   -0.5738   -2.6426 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894    3.2740    0.0468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9987   -2.2304   -2.8576 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7012   -0.4124    1.0734 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.6805   -3.7874   -5.2874 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5863   -0.4661    0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2918   -1.2426   -1.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003   -2.0554   -1.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.7230   -2.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1585    1.9107   -1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5476    1.1337   -3.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1336    0.6672   -3.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9095    0.7556    1.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0374    2.0964    1.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6377   -0.7416   -5.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0985   -0.3940   -5.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8292    1.0545   -0.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7528   -0.3498   -0.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7236   -2.2626   -6.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6300   -2.8558   -5.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00236

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pipobroman

> <BRANDS>
Amedel; Vercyte

> <CHEMICAL_FORMULA>
C10H16Br2N2O2

> <MOLECULAR_WEIGHT>
356.054

> <EXACT_MASS>
353.95785306

> <IUPAC_NAME>
3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one

> <INCHI_IDENTIFIER>
InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2

> <INCHI_KEY>
InChIKey=NJBFOOCLYDNZJN-UHFFFAOYSA-N

> <SMILES>
BrCCC(=O)N1CCN(CC1)C(=O)CCBr

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.41

> <ALOGPS_LOGS>
-2.2

> <JCHEM_POLARIZABILITY>
28.44

> <JCHEM_POLAR_SURFACE_AREA>
40.62

> <JCHEM_REFRACTIVITY>
69.45

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

$$$$
DB00236
  -OEChem-05221216513D

 32 32  0     0  0  0  0  0  0999 V2000
   -0.8493    0.8335   -2.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5892   -1.7828   -0.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6369    0.6778   -2.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5794    0.3278   -1.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0168   -0.5997   -0.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1100   -1.6598   -0.8427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5985    1.1776   -4.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3703   -3.2238    0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4988    0.3654   -5.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6043   -4.0446   -0.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2415    0.3292   -2.0265 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556   -1.0770   -0.7822 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9695    1.0105   -2.2522 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7227   -1.3006   -0.3199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1161   -1.5390   -4.9151 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.3665   -5.8888    0.3111 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.6558    1.7660   -2.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9939    0.1986   -3.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6245    0.4833   -1.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3896    0.9905   -0.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9656   -1.0821   -1.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0039    0.0005    0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9129   -2.3254    0.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0840   -2.2971   -1.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4596    1.0174   -4.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8262    2.2394   -4.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4886   -3.5870   -0.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1689   -3.2223    1.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3192    0.6127   -6.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5608    0.4904   -4.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4627   -3.6627    0.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8504   -4.0867   -1.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00236

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pipobroman

> <BRANDS>
Amedel; Vercyte

> <CHEMICAL_FORMULA>
C10H16Br2N2O2

> <MOLECULAR_WEIGHT>
356.054

> <EXACT_MASS>
353.95785306

> <IUPAC_NAME>
3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one

> <INCHI_IDENTIFIER>
InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2

> <INCHI_KEY>
InChIKey=NJBFOOCLYDNZJN-UHFFFAOYSA-N

> <SMILES>
BrCCC(=O)N1CCN(CC1)C(=O)CCBr

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.41

> <ALOGPS_LOGS>
-2.2

> <JCHEM_POLARIZABILITY>
28.44

> <JCHEM_POLAR_SURFACE_AREA>
40.62

> <JCHEM_REFRACTIVITY>
69.45

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

$$$$
DB00236
  -OEChem-05221216513D

 32 32  0     0  0  0  0  0  0999 V2000
    2.4034    2.0404    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2719   -1.3717   -3.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -0.0959   -0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280   -1.0867   -1.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9055    1.7545   -1.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    0.7636   -3.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4336    1.3217    0.8916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5415   -2.7487   -2.8117 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3067    0.4511    0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5158   -3.4915   -3.6950 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5180    1.2418   -0.6640 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6148   -0.5738   -2.6426 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894    3.2740    0.0468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8311   -1.0186   -4.4049 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1702    1.5074   -1.3739 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8016   -5.3064   -3.0420 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5863   -0.4661    0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2918   -1.2426   -1.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003   -2.0554   -1.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.7230   -2.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1585    1.9107   -1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5476    1.1337   -3.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1336    0.6672   -3.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9095    0.7556    1.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0374    2.0964    1.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9004   -2.6380   -1.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4187   -3.2670   -2.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7052   -0.2970   -0.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1078   -0.0456    0.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1151   -3.5989   -4.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5010   -3.0186   -3.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00236

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pipobroman

> <BRANDS>
Amedel; Vercyte

> <CHEMICAL_FORMULA>
C10H16Br2N2O2

> <MOLECULAR_WEIGHT>
356.054

> <EXACT_MASS>
353.95785306

> <IUPAC_NAME>
3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one

> <INCHI_IDENTIFIER>
InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2

> <INCHI_KEY>
InChIKey=NJBFOOCLYDNZJN-UHFFFAOYSA-N

> <SMILES>
BrCCC(=O)N1CCN(CC1)C(=O)CCBr

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.41

> <ALOGPS_LOGS>
-2.2

> <JCHEM_POLARIZABILITY>
28.44

> <JCHEM_POLAR_SURFACE_AREA>
40.62

> <JCHEM_REFRACTIVITY>
69.45

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

$$$$
DB00236
  -OEChem-05221216513D

 32 32  0     0  0  0  0  0  0999 V2000
    2.4034    2.0404    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2719   -1.3717   -3.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -0.0959   -0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280   -1.0867   -1.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9055    1.7545   -1.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    0.7636   -3.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9281    1.4679    1.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8603   -0.7668   -4.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0243    1.8432    2.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0117   -1.0690   -5.8087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5180    1.2418   -0.6640 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6148   -0.5738   -2.6426 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7727    3.1620   -0.2995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5934   -2.5174   -3.0384 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9846    3.7765    2.7510 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.2500   -2.9919   -6.0267 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5863   -0.4661    0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2918   -1.2426   -1.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003   -2.0554   -1.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.7230   -2.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1585    1.9107   -1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5476    1.1337   -3.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1336    0.6672   -3.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9505    1.8206    1.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9380    0.3843    1.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9866    0.3024   -4.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8416   -1.2260   -4.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4025    1.4293    3.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9876    1.5278    2.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0154   -0.6588   -5.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4066   -0.6992   -6.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00236

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pipobroman

> <BRANDS>
Amedel; Vercyte

> <CHEMICAL_FORMULA>
C10H16Br2N2O2

> <MOLECULAR_WEIGHT>
356.054

> <EXACT_MASS>
353.95785306

> <IUPAC_NAME>
3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one

> <INCHI_IDENTIFIER>
InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2

> <INCHI_KEY>
InChIKey=NJBFOOCLYDNZJN-UHFFFAOYSA-N

> <SMILES>
BrCCC(=O)N1CCN(CC1)C(=O)CCBr

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.41

> <ALOGPS_LOGS>
-2.2

> <JCHEM_POLARIZABILITY>
28.44

> <JCHEM_POLAR_SURFACE_AREA>
40.62

> <JCHEM_REFRACTIVITY>
69.45

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

$$$$
DB00236
  -OEChem-05221216513D

 32 32  0     0  0  0  0  0  0999 V2000
   -0.8493    0.8335   -2.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5892   -1.7828   -0.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6369    0.6778   -2.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5794    0.3278   -1.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0168   -0.5997   -0.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1100   -1.6598   -0.8427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5985    1.1776   -4.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3703   -3.2238    0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4952    2.3116   -4.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6742   -3.8632    0.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2415    0.3292   -2.0265 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556   -1.0770   -0.7822 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9695    1.0105   -2.2522 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7227   -1.3006   -0.3199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2350    3.8789   -3.4911 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.3897   -5.6978    1.0264 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.6558    1.7660   -2.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9939    0.1986   -3.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6245    0.4833   -1.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3896    0.9905   -0.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9656   -1.0821   -1.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0039    0.0005    0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9129   -2.3254    0.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0840   -2.2971   -1.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7433    0.2738   -4.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4468    1.4835   -4.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8994   -3.7343   -0.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6778   -3.2100    0.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5475    2.0361   -4.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3074    2.6352   -5.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1076   -3.3365    1.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4063   -3.9102   -0.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00236

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pipobroman

> <BRANDS>
Amedel; Vercyte

> <CHEMICAL_FORMULA>
C10H16Br2N2O2

> <MOLECULAR_WEIGHT>
356.054

> <EXACT_MASS>
353.95785306

> <IUPAC_NAME>
3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one

> <INCHI_IDENTIFIER>
InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2

> <INCHI_KEY>
InChIKey=NJBFOOCLYDNZJN-UHFFFAOYSA-N

> <SMILES>
BrCCC(=O)N1CCN(CC1)C(=O)CCBr

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.41

> <ALOGPS_LOGS>
-2.2

> <JCHEM_POLARIZABILITY>
28.44

> <JCHEM_POLAR_SURFACE_AREA>
40.62

> <JCHEM_REFRACTIVITY>
69.45

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

$$$$
DB00236
  -OEChem-05221216513D

 32 32  0     0  0  0  0  0  0999 V2000
    2.4034    2.0404    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2719   -1.3717   -3.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -0.0959   -0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280   -1.0867   -1.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9055    1.7545   -1.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    0.7636   -3.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9281    1.4679    1.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0487   -2.8613   -3.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.6907    1.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5072   -3.5260   -4.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5180    1.2418   -0.6640 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6148   -0.5738   -2.6426 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7727    3.1620   -0.2995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2046   -0.9324   -4.0410 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9379    0.0227    2.7833 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.4096   -2.7694   -6.1152 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5863   -0.4661    0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2918   -1.2426   -1.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003   -2.0554   -1.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.7230   -2.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1585    1.9107   -1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5476    1.1337   -3.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1336    0.6672   -3.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1405    0.8589    1.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1311    2.3191    2.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5670   -3.2390   -2.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0253   -3.0042   -3.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9712    1.3370    0.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0536   -0.1810    0.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5724   -3.3454   -4.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3106   -4.6017   -4.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00236

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pipobroman

> <BRANDS>
Amedel; Vercyte

> <CHEMICAL_FORMULA>
C10H16Br2N2O2

> <MOLECULAR_WEIGHT>
356.054

> <EXACT_MASS>
353.95785306

> <IUPAC_NAME>
3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one

> <INCHI_IDENTIFIER>
InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2

> <INCHI_KEY>
InChIKey=NJBFOOCLYDNZJN-UHFFFAOYSA-N

> <SMILES>
BrCCC(=O)N1CCN(CC1)C(=O)CCBr

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.41

> <ALOGPS_LOGS>
-2.2

> <JCHEM_POLARIZABILITY>
28.44

> <JCHEM_POLAR_SURFACE_AREA>
40.62

> <JCHEM_REFRACTIVITY>
69.45

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

$$$$
DB00236
  -OEChem-05221216513D

 32 32  0     0  0  0  0  0  0999 V2000
    0.5145    1.0180   -2.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3318    3.5304    2.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4415    3.0906   -1.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2884    3.6329    0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6221    0.8988    0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2121    1.7478    1.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6002   -0.4890   -2.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6005    4.3475    2.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2889   -0.9778   -3.7266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5245    5.4103    3.6374 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5276    1.6325   -1.2190 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9657    3.0011    1.3036 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4335    1.6262   -3.5417 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6870    3.3724    3.5812 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4879   -2.9172   -3.6983 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.0852    6.6715    3.2636 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6195    3.3355   -0.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7382    3.5812   -2.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3573    3.4371   -0.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1735    4.7263    0.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6414    0.5097    0.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0413    0.0222   -0.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8708    1.9183    1.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4237    1.2082    2.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4097   -0.8846   -2.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1864   -0.7636   -1.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7542    4.7629    1.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4093    3.6504    2.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3036   -0.5755   -3.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7398   -0.7351   -4.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4425    6.0039    3.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3295    5.0028    4.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00236

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pipobroman

> <BRANDS>
Amedel; Vercyte

> <CHEMICAL_FORMULA>
C10H16Br2N2O2

> <MOLECULAR_WEIGHT>
356.054

> <EXACT_MASS>
353.95785306

> <IUPAC_NAME>
3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one

> <INCHI_IDENTIFIER>
InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2

> <INCHI_KEY>
InChIKey=NJBFOOCLYDNZJN-UHFFFAOYSA-N

> <SMILES>
BrCCC(=O)N1CCN(CC1)C(=O)CCBr

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.41

> <ALOGPS_LOGS>
-2.2

> <JCHEM_POLARIZABILITY>
28.44

> <JCHEM_POLAR_SURFACE_AREA>
40.62

> <JCHEM_REFRACTIVITY>
69.45

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

$$$$
DB00236
  -OEChem-05221216513D

 32 32  0     0  0  0  0  0  0999 V2000
    2.4034    2.0404    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2719   -1.3717   -3.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -0.0959   -0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280   -1.0867   -1.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9055    1.7545   -1.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    0.7636   -3.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7356    3.3858   -0.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3531   -0.6543   -4.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7011    4.1330    0.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2196    0.1543   -3.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5180    1.2418   -0.6640 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6148   -0.5738   -2.6426 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9136    1.7122    1.1319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2200   -2.6036   -3.4023 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2097    5.8357   -0.4494 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1444   -1.0047   -1.9291 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5863   -0.4661    0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2918   -1.2426   -1.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003   -2.0554   -1.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.7230   -2.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1585    1.9107   -1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5476    1.1337   -3.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1336    0.6672   -3.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8018    3.9259   -0.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1987    3.1873   -1.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9189   -1.3980   -4.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8427    0.0088   -4.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6311    3.5702    0.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2855    4.3654    1.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0047    0.6758   -3.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6516    0.8745   -2.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00236

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pipobroman

> <BRANDS>
Amedel; Vercyte

> <CHEMICAL_FORMULA>
C10H16Br2N2O2

> <MOLECULAR_WEIGHT>
356.054

> <EXACT_MASS>
353.95785306

> <IUPAC_NAME>
3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one

> <INCHI_IDENTIFIER>
InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2

> <INCHI_KEY>
InChIKey=NJBFOOCLYDNZJN-UHFFFAOYSA-N

> <SMILES>
BrCCC(=O)N1CCN(CC1)C(=O)CCBr

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.41

> <ALOGPS_LOGS>
-2.2

> <JCHEM_POLARIZABILITY>
28.44

> <JCHEM_POLAR_SURFACE_AREA>
40.62

> <JCHEM_REFRACTIVITY>
69.45

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

$$$$
DB00236
  -OEChem-05221216513D

 32 32  0     0  0  0  0  0  0999 V2000
    2.4034    2.0404    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2719   -1.3717   -3.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -0.0959   -0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280   -1.0867   -1.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9055    1.7545   -1.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    0.7636   -3.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3967    1.8710    1.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5415   -2.7487   -2.8117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0308    2.1865    2.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5158   -3.4915   -3.6950 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5180    1.2418   -0.6640 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6148   -0.5738   -2.6426 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1749    2.8558   -0.4541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8311   -1.0186   -4.4049 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9843    1.8824    4.0433 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8016   -5.3064   -3.0420 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5863   -0.4661    0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2918   -1.2426   -1.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003   -2.0554   -1.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.7230   -2.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1585    1.9107   -1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5476    1.1337   -3.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1336    0.6672   -3.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1798    2.5055    1.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6452    0.8259    1.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9004   -2.6380   -1.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4187   -3.2670   -2.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2753    1.5199    1.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7318    3.2267    1.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1151   -3.5989   -4.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5010   -3.0186   -3.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00236

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pipobroman

> <BRANDS>
Amedel; Vercyte

> <CHEMICAL_FORMULA>
C10H16Br2N2O2

> <MOLECULAR_WEIGHT>
356.054

> <EXACT_MASS>
353.95785306

> <IUPAC_NAME>
3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one

> <INCHI_IDENTIFIER>
InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2

> <INCHI_KEY>
InChIKey=NJBFOOCLYDNZJN-UHFFFAOYSA-N

> <SMILES>
BrCCC(=O)N1CCN(CC1)C(=O)CCBr

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.41

> <ALOGPS_LOGS>
-2.2

> <JCHEM_POLARIZABILITY>
28.44

> <JCHEM_POLAR_SURFACE_AREA>
40.62

> <JCHEM_REFRACTIVITY>
69.45

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

$$$$
DB00236
  -OEChem-05221216513D

 32 32  0     0  0  0  0  0  0999 V2000
   -0.8493    0.8335   -2.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5892   -1.7828   -0.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0168   -0.5997   -0.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1100   -1.6598   -0.8427 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6369    0.6778   -2.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5794    0.3278   -1.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5273    1.7898   -3.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6779   -0.9707    0.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5670    1.6940   -4.9499 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4375   -1.8135    1.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2415    0.3292   -2.0265 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556   -1.0770   -0.7822 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0247    0.5490   -2.4953 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7416   -2.9968   -0.5297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5732   -0.0842   -5.7497 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.9052   -0.8017    2.0683 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9603   -1.0752   -1.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0547   -0.0822    0.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9882   -2.2698    0.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0225   -2.3482   -1.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7273    1.7478   -2.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9180    0.1202   -3.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6066    0.5890   -1.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3320    0.9274   -0.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4785    1.5666   -4.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5379    2.7895   -3.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2170   -0.0937    0.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3460   -0.6487   -0.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3362    2.3859   -5.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5838    1.8767   -4.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9001   -2.6724    0.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8162   -2.1594    2.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00236

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pipobroman

> <BRANDS>
Amedel; Vercyte

> <CHEMICAL_FORMULA>
C10H16Br2N2O2

> <MOLECULAR_WEIGHT>
356.054

> <EXACT_MASS>
353.95785306

> <IUPAC_NAME>
3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one

> <INCHI_IDENTIFIER>
InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2

> <INCHI_KEY>
InChIKey=NJBFOOCLYDNZJN-UHFFFAOYSA-N

> <SMILES>
BrCCC(=O)N1CCN(CC1)C(=O)CCBr

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.41

> <ALOGPS_LOGS>
-2.2

> <JCHEM_POLARIZABILITY>
28.44

> <JCHEM_POLAR_SURFACE_AREA>
40.62

> <JCHEM_REFRACTIVITY>
69.45

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

$$$$
DB00236
  -OEChem-05221216513D

 32 32  0     0  0  0  0  0  0999 V2000
    2.4034    2.0404    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2719   -1.3717   -3.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -0.0959   -0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280   -1.0867   -1.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9055    1.7545   -1.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    0.7636   -3.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9281    1.4679    1.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3531   -0.6543   -4.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8708    2.4419    2.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7186   -1.0877   -3.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5180    1.2418   -0.6640 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6148   -0.5738   -2.6426 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7727    3.1620   -0.2995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2200   -2.6036   -3.4023 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4374    2.7656    0.9014 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9162   -0.7736   -1.7390 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5863   -0.4661    0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2918   -1.2426   -1.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003   -2.0554   -1.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.7230   -2.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1585    1.9107   -1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5476    1.1337   -3.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1336    0.6672   -3.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3991    0.5104    1.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0575    1.2989    1.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1978   -0.8471   -5.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2116    0.4101   -3.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529    2.0292    2.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4161    3.4187    2.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8532   -2.1636   -3.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5353   -0.5493   -4.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00236

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pipobroman

> <BRANDS>
Amedel; Vercyte

> <CHEMICAL_FORMULA>
C10H16Br2N2O2

> <MOLECULAR_WEIGHT>
356.054

> <EXACT_MASS>
353.95785306

> <IUPAC_NAME>
3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one

> <INCHI_IDENTIFIER>
InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2

> <INCHI_KEY>
InChIKey=NJBFOOCLYDNZJN-UHFFFAOYSA-N

> <SMILES>
BrCCC(=O)N1CCN(CC1)C(=O)CCBr

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.41

> <ALOGPS_LOGS>
-2.2

> <JCHEM_POLARIZABILITY>
28.44

> <JCHEM_POLAR_SURFACE_AREA>
40.62

> <JCHEM_REFRACTIVITY>
69.45

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

$$$$
DB00236
  -OEChem-05221216513D

 32 32  0     0  0  0  0  0  0999 V2000
    2.4034    2.0404    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2719   -1.3717   -3.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -0.0959   -0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280   -1.0867   -1.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9055    1.7545   -1.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    0.7636   -3.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3967    1.8710    1.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3249   -1.1448   -4.8533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0308    2.1865    2.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6845   -2.4242   -5.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5180    1.2418   -0.6640 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6148   -0.5738   -2.6426 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1749    2.8558   -0.4541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9987   -2.2304   -2.8576 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5575    4.0493    1.7897 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8461   -2.1223   -7.4905 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5863   -0.4661    0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2918   -1.2426   -1.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003   -2.0554   -1.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.7230   -2.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1585    1.9107   -1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5476    1.1337   -3.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1336    0.6672   -3.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1798    2.5055    1.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6452    0.8259    1.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6377   -0.7416   -5.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0985   -0.3940   -5.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0229    2.0644    3.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2345    1.5811    1.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6620   -2.7887   -5.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0624   -3.2127   -5.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00236

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pipobroman

> <BRANDS>
Amedel; Vercyte

> <CHEMICAL_FORMULA>
C10H16Br2N2O2

> <MOLECULAR_WEIGHT>
356.054

> <EXACT_MASS>
353.95785306

> <IUPAC_NAME>
3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one

> <INCHI_IDENTIFIER>
InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2

> <INCHI_KEY>
InChIKey=NJBFOOCLYDNZJN-UHFFFAOYSA-N

> <SMILES>
BrCCC(=O)N1CCN(CC1)C(=O)CCBr

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.41

> <ALOGPS_LOGS>
-2.2

> <JCHEM_POLARIZABILITY>
28.44

> <JCHEM_POLAR_SURFACE_AREA>
40.62

> <JCHEM_REFRACTIVITY>
69.45

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

$$$$
DB00236
  -OEChem-05221216513D

 32 32  0     0  0  0  0  0  0999 V2000
    0.5145    1.0180   -2.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3318    3.5304    2.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6221    0.8988    0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2121    1.7478    1.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4415    3.0906   -1.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2884    3.6329    0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5976   -0.4891   -2.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1005    4.8288    2.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6221   -1.0854   -3.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4299    5.2845    3.9109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5276    1.6325   -1.2190 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9657    3.0011    1.3036 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4354    1.6263   -3.5418 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0616    3.0083    3.6261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2392   -0.6420   -2.1408 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.8039    5.6528    4.9220 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.6752    0.5819    0.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0224   -0.0233    0.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8517    2.0180    1.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3392    1.1720    2.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6004    3.4148   -1.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7977    3.4921   -2.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3536    3.5264   -0.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1067    4.7149    0.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7230   -0.8217   -1.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4924   -0.7455   -3.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5075    5.5582    1.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0202    4.6263    1.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5645   -2.1773   -3.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7765   -0.7238   -4.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9869    6.2252    3.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9898    4.5397    4.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00236

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pipobroman

> <BRANDS>
Amedel; Vercyte

> <CHEMICAL_FORMULA>
C10H16Br2N2O2

> <MOLECULAR_WEIGHT>
356.054

> <EXACT_MASS>
353.95785306

> <IUPAC_NAME>
3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one

> <INCHI_IDENTIFIER>
InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2

> <INCHI_KEY>
InChIKey=NJBFOOCLYDNZJN-UHFFFAOYSA-N

> <SMILES>
BrCCC(=O)N1CCN(CC1)C(=O)CCBr

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.41

> <ALOGPS_LOGS>
-2.2

> <JCHEM_POLARIZABILITY>
28.44

> <JCHEM_POLAR_SURFACE_AREA>
40.62

> <JCHEM_REFRACTIVITY>
69.45

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

$$$$
DB00236
  -OEChem-05221216513D

 32 32  0     0  0  0  0  0  0999 V2000
    2.4034    2.0404    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2719   -1.3717   -3.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -0.0959   -0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280   -1.0867   -1.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9055    1.7545   -1.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    0.7636   -3.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2670    2.9827   -0.7420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8603   -0.7668   -4.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5856    3.2143   -0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0117   -1.0690   -5.8087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5180    1.2418   -0.6640 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6148   -0.5738   -2.6426 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5115    2.0184    1.2864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5934   -2.5174   -3.0384 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5153    1.5280    0.2636 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7860   -0.3705   -7.4450 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5863   -0.4661    0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2918   -1.2426   -1.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003   -2.0554   -1.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.7230   -2.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1585    1.9107   -1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5476    1.1337   -3.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1336    0.6672   -3.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7058    3.9038   -0.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4366    2.4994   -1.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9866    0.3024   -4.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8416   -1.2260   -4.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4261    3.6504    0.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2697    3.8466   -0.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1009   -2.1485   -5.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0088   -0.6257   -5.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00236

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pipobroman

> <BRANDS>
Amedel; Vercyte

> <CHEMICAL_FORMULA>
C10H16Br2N2O2

> <MOLECULAR_WEIGHT>
356.054

> <EXACT_MASS>
353.95785306

> <IUPAC_NAME>
3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one

> <INCHI_IDENTIFIER>
InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2

> <INCHI_KEY>
InChIKey=NJBFOOCLYDNZJN-UHFFFAOYSA-N

> <SMILES>
BrCCC(=O)N1CCN(CC1)C(=O)CCBr

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.41

> <ALOGPS_LOGS>
-2.2

> <JCHEM_POLARIZABILITY>
28.44

> <JCHEM_POLAR_SURFACE_AREA>
40.62

> <JCHEM_REFRACTIVITY>
69.45

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

$$$$
DB00236
  -OEChem-05221216513D

 32 32  0     0  0  0  0  0  0999 V2000
    2.4034    2.0404    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2719   -1.3717   -3.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -0.0959   -0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280   -1.0867   -1.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9055    1.7545   -1.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    0.7636   -3.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3967    1.8710    1.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3531   -0.6543   -4.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4023    2.7974    2.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5899   -1.5152   -4.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5180    1.2418   -0.6640 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6148   -0.5738   -2.6426 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1749    2.8558   -0.4541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2200   -2.6036   -3.4023 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3380    2.6537    4.1411 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.0265   -0.5625   -5.1449 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5863   -0.4661    0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2918   -1.2426   -1.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003   -2.0554   -1.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.7230   -2.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1585    1.9107   -1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5476    1.1337   -3.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1336    0.6672   -3.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5892    0.8214    1.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3896    2.1274    1.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9494   -0.3797   -5.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5772    0.2535   -3.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1673    3.8404    1.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4334    2.5810    1.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9761   -1.7554   -3.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4245   -2.4389   -4.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00236

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pipobroman

> <BRANDS>
Amedel; Vercyte

> <CHEMICAL_FORMULA>
C10H16Br2N2O2

> <MOLECULAR_WEIGHT>
356.054

> <EXACT_MASS>
353.95785306

> <IUPAC_NAME>
3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one

> <INCHI_IDENTIFIER>
InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2

> <INCHI_KEY>
InChIKey=NJBFOOCLYDNZJN-UHFFFAOYSA-N

> <SMILES>
BrCCC(=O)N1CCN(CC1)C(=O)CCBr

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.41

> <ALOGPS_LOGS>
-2.2

> <JCHEM_POLARIZABILITY>
28.44

> <JCHEM_POLAR_SURFACE_AREA>
40.62

> <JCHEM_REFRACTIVITY>
69.45

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

$$$$
DB00236
  -OEChem-05221216513D

 32 32  0     0  0  0  0  0  0999 V2000
    0.5145    1.0180   -2.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3318    3.5304    2.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4415    3.0906   -1.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2884    3.6329    0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6221    0.8988    0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2121    1.7478    1.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4162    1.9393   -3.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0961    4.8314    2.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4121    1.1447   -4.9479 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1459    6.0046    2.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5276    1.6325   -1.2190 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9657    3.0011    1.3036 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5824   -0.2008   -2.6471 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0649    3.0064    3.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0853    0.1676   -5.1660 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.1248    7.6902    2.6025 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6195    3.3355   -0.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7382    3.5812   -2.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3573    3.4371   -0.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1735    4.7263    0.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6414    0.5097    0.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0413    0.0222   -0.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8708    1.9183    1.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4237    1.2082    2.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2413    2.6494   -3.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5264    2.4785   -3.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7255    4.8309    1.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7318    4.8355    3.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3409    1.8098   -5.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3894    0.4017   -4.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5449    5.9818    3.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4868    6.0544    1.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00236

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pipobroman

> <BRANDS>
Amedel; Vercyte

> <CHEMICAL_FORMULA>
C10H16Br2N2O2

> <MOLECULAR_WEIGHT>
356.054

> <EXACT_MASS>
353.95785306

> <IUPAC_NAME>
3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one

> <INCHI_IDENTIFIER>
InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2

> <INCHI_KEY>
InChIKey=NJBFOOCLYDNZJN-UHFFFAOYSA-N

> <SMILES>
BrCCC(=O)N1CCN(CC1)C(=O)CCBr

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.41

> <ALOGPS_LOGS>
-2.2

> <JCHEM_POLARIZABILITY>
28.44

> <JCHEM_POLAR_SURFACE_AREA>
40.62

> <JCHEM_REFRACTIVITY>
69.45

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

$$$$
DB00236
  -OEChem-05221216513D

 32 32  0     0  0  0  0  0  0999 V2000
    2.4034    2.0404    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2719   -1.3717   -3.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -0.0959   -0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280   -1.0867   -1.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9055    1.7545   -1.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    0.7636   -3.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4336    1.3217    0.8916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8603   -0.7668   -4.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3067    0.4511    0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1454   -0.0399   -4.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5180    1.2418   -0.6640 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6148   -0.5738   -2.6426 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894    3.2740    0.0468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5934   -2.5174   -3.0384 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1702    1.5074   -1.3739 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8678    0.8243   -5.8862 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5863   -0.4661    0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2918   -1.2426   -1.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003   -2.0554   -1.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.7230   -2.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1585    1.9107   -1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5476    1.1337   -3.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1336    0.6672   -3.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9095    0.7556    1.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0374    2.0964    1.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9975   -1.5651   -5.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1181   -0.0618   -4.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7052   -0.2970   -0.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1078   -0.0456    0.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9662    0.7636   -3.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9302   -0.7015   -3.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00236

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pipobroman

> <BRANDS>
Amedel; Vercyte

> <CHEMICAL_FORMULA>
C10H16Br2N2O2

> <MOLECULAR_WEIGHT>
356.054

> <EXACT_MASS>
353.95785306

> <IUPAC_NAME>
3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one

> <INCHI_IDENTIFIER>
InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2

> <INCHI_KEY>
InChIKey=NJBFOOCLYDNZJN-UHFFFAOYSA-N

> <SMILES>
BrCCC(=O)N1CCN(CC1)C(=O)CCBr

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.41

> <ALOGPS_LOGS>
-2.2

> <JCHEM_POLARIZABILITY>
28.44

> <JCHEM_POLAR_SURFACE_AREA>
40.62

> <JCHEM_REFRACTIVITY>
69.45

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

$$$$
DB00236
  -OEChem-05221216513D

 32 32  0     0  0  0  0  0  0999 V2000
    2.4034    2.0404    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2719   -1.3717   -3.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -0.0959   -0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280   -1.0867   -1.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9055    1.7545   -1.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    0.7636   -3.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9281    1.4679    1.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3249   -1.1448   -4.8533 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8708    2.4419    2.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0286   -1.3953   -5.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5180    1.2418   -0.6640 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6148   -0.5738   -2.6426 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7727    3.1620   -0.2995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9987   -2.2304   -2.8576 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9919    4.1533    2.3333 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.9507   -1.1944   -7.4131 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5863   -0.4661    0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2918   -1.2426   -1.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003   -2.0554   -1.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.7230   -2.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1585    1.9107   -1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5476    1.1337   -3.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1336    0.6672   -3.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3991    0.5104    1.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0575    1.2989    1.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6877   -0.1320   -5.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0521   -1.8572   -5.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7223    2.6607    1.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2317    2.0933    2.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3515   -2.4243   -5.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7978   -0.7028   -5.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00236

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pipobroman

> <BRANDS>
Amedel; Vercyte

> <CHEMICAL_FORMULA>
C10H16Br2N2O2

> <MOLECULAR_WEIGHT>
356.054

> <EXACT_MASS>
353.95785306

> <IUPAC_NAME>
3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one

> <INCHI_IDENTIFIER>
InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2

> <INCHI_KEY>
InChIKey=NJBFOOCLYDNZJN-UHFFFAOYSA-N

> <SMILES>
BrCCC(=O)N1CCN(CC1)C(=O)CCBr

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.41

> <ALOGPS_LOGS>
-2.2

> <JCHEM_POLARIZABILITY>
28.44

> <JCHEM_POLAR_SURFACE_AREA>
40.62

> <JCHEM_REFRACTIVITY>
69.45

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

$$$$
DB00236
  -OEChem-05221216513D

 32 32  0     0  0  0  0  0  0999 V2000
    0.5145    1.0180   -2.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3318    3.5304    2.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4415    3.0906   -1.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2884    3.6329    0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6221    0.8988    0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2121    1.7478    1.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4162    1.9393   -3.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0961    4.8314    2.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7930    2.3427   -4.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1459    6.0046    2.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5276    1.6325   -1.2190 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9657    3.0011    1.3036 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5824   -0.2008   -2.6471 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0649    3.0064    3.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6817    3.4590   -5.7302 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.1248    7.6902    2.6025 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6195    3.3355   -0.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7382    3.5812   -2.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3573    3.4371   -0.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1735    4.7263    0.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6414    0.5097    0.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0413    0.0222   -0.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8708    1.9183    1.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4237    1.2082    2.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1990    2.7932   -3.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0946    1.3752   -4.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7255    4.8309    1.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7318    4.8355    3.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3738    1.4636   -4.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3499    2.9190   -3.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5449    5.9818    3.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4868    6.0544    1.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00236

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pipobroman

> <BRANDS>
Amedel; Vercyte

> <CHEMICAL_FORMULA>
C10H16Br2N2O2

> <MOLECULAR_WEIGHT>
356.054

> <EXACT_MASS>
353.95785306

> <IUPAC_NAME>
3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one

> <INCHI_IDENTIFIER>
InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2

> <INCHI_KEY>
InChIKey=NJBFOOCLYDNZJN-UHFFFAOYSA-N

> <SMILES>
BrCCC(=O)N1CCN(CC1)C(=O)CCBr

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.41

> <ALOGPS_LOGS>
-2.2

> <JCHEM_POLARIZABILITY>
28.44

> <JCHEM_POLAR_SURFACE_AREA>
40.62

> <JCHEM_REFRACTIVITY>
69.45

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

$$$$
DB00236
  -OEChem-05221216513D

 32 32  0     0  0  0  0  0  0999 V2000
   -0.8493    0.8335   -2.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5892   -1.7828   -0.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0168   -0.5997   -0.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1100   -1.6598   -0.8427 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6369    0.6778   -2.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5794    0.3278   -1.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5273    1.7898   -3.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6779   -0.9707    0.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5670    1.6940   -4.9499 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4375   -1.8135    1.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2415    0.3292   -2.0265 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556   -1.0770   -0.7822 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0247    0.5490   -2.4953 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7416   -2.9968   -0.5297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5732   -0.0842   -5.7497 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.2678   -2.4061    2.7216 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9603   -1.0752   -1.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0547   -0.0822    0.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9882   -2.2698    0.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0225   -2.3482   -1.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7273    1.7478   -2.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9180    0.1202   -3.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6066    0.5890   -1.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3320    0.9274   -0.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4785    1.5666   -4.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5379    2.7895   -3.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2170   -0.0937    0.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3460   -0.6487   -0.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3362    2.3859   -5.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5838    1.8767   -4.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2271   -1.2276    1.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8680   -2.7167    0.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00236

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pipobroman

> <BRANDS>
Amedel; Vercyte

> <CHEMICAL_FORMULA>
C10H16Br2N2O2

> <MOLECULAR_WEIGHT>
356.054

> <EXACT_MASS>
353.95785306

> <IUPAC_NAME>
3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one

> <INCHI_IDENTIFIER>
InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2

> <INCHI_KEY>
InChIKey=NJBFOOCLYDNZJN-UHFFFAOYSA-N

> <SMILES>
BrCCC(=O)N1CCN(CC1)C(=O)CCBr

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.41

> <ALOGPS_LOGS>
-2.2

> <JCHEM_POLARIZABILITY>
28.44

> <JCHEM_POLAR_SURFACE_AREA>
40.62

> <JCHEM_REFRACTIVITY>
69.45

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

$$$$
DB00236
  -OEChem-05221216513D

 32 32  0     0  0  0  0  0  0999 V2000
    2.4034    2.0404    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2719   -1.3717   -3.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -0.0959   -0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280   -1.0867   -1.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9055    1.7545   -1.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    0.7636   -3.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4336    1.3217    0.8916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8603   -0.7668   -4.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3067    0.4511    0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2385   -1.3271   -4.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5180    1.2418   -0.6640 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6148   -0.5738   -2.6426 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894    3.2740    0.0468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5934   -2.5174   -3.0384 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7012   -0.4124    1.0734 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4131   -1.0218   -3.3479 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5863   -0.4661    0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2918   -1.2426   -1.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003   -2.0554   -1.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.7230   -2.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1585    1.9107   -1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5476    1.1337   -3.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1336    0.6672   -3.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9095    0.7556    1.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0374    2.0964    1.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1685   -0.9502   -5.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9236    0.3075   -4.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8292    1.0545   -0.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7528   -0.3498   -0.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1957   -2.4119   -5.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7293   -0.8731   -5.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00236

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pipobroman

> <BRANDS>
Amedel; Vercyte

> <CHEMICAL_FORMULA>
C10H16Br2N2O2

> <MOLECULAR_WEIGHT>
356.054

> <EXACT_MASS>
353.95785306

> <IUPAC_NAME>
3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one

> <INCHI_IDENTIFIER>
InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2

> <INCHI_KEY>
InChIKey=NJBFOOCLYDNZJN-UHFFFAOYSA-N

> <SMILES>
BrCCC(=O)N1CCN(CC1)C(=O)CCBr

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.41

> <ALOGPS_LOGS>
-2.2

> <JCHEM_POLARIZABILITY>
28.44

> <JCHEM_POLAR_SURFACE_AREA>
40.62

> <JCHEM_REFRACTIVITY>
69.45

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

$$$$
DB00236
  -OEChem-05221216513D

 32 32  0     0  0  0  0  0  0999 V2000
    0.5145    1.0180   -2.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3318    3.5304    2.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4415    3.0906   -1.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2884    3.6329    0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6221    0.8988    0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2121    1.7478    1.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2474    1.7382   -3.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0961    4.8314    2.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6701    2.0873   -4.7056 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4260    5.2868    3.9111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5276    1.6325   -1.2190 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9657    3.0011    1.3036 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0810   -0.0471   -2.7278 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0649    3.0064    3.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3211    2.9361   -6.1544 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.4928    6.9186    3.8787 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6195    3.3355   -0.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7382    3.5812   -2.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3573    3.4371   -0.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1735    4.7263    0.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6414    0.5097    0.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0413    0.0222   -0.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8708    1.9183    1.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4237    1.2082    2.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7196    2.6147   -3.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0220    1.0487   -3.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    5.5594    1.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0158    4.6325    1.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1108    1.1838   -5.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4647    2.7837   -4.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0385    4.5410    4.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5382    5.5078    4.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00236

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pipobroman

> <BRANDS>
Amedel; Vercyte

> <CHEMICAL_FORMULA>
C10H16Br2N2O2

> <MOLECULAR_WEIGHT>
356.054

> <EXACT_MASS>
353.95785306

> <IUPAC_NAME>
3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one

> <INCHI_IDENTIFIER>
InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2

> <INCHI_KEY>
InChIKey=NJBFOOCLYDNZJN-UHFFFAOYSA-N

> <SMILES>
BrCCC(=O)N1CCN(CC1)C(=O)CCBr

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.41

> <ALOGPS_LOGS>
-2.2

> <JCHEM_POLARIZABILITY>
28.44

> <JCHEM_POLAR_SURFACE_AREA>
40.62

> <JCHEM_REFRACTIVITY>
69.45

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

$$$$
DB00236
  -OEChem-05221216513D

 32 32  0     0  0  0  0  0  0999 V2000
   -0.8493    0.8335   -2.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5892   -1.7828   -0.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0168   -0.5997   -0.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1100   -1.6598   -0.8427 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6369    0.6778   -2.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5794    0.3278   -1.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5273    1.7898   -3.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8962   -1.3559   -0.9990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7940    2.2547   -4.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8428   -2.5286   -1.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2415    0.3292   -2.0265 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556   -1.0770   -0.7822 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0247    0.5490   -2.4953 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5744   -2.7111    0.4349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3973    3.5613   -5.9291 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.5004   -2.0101   -1.9851 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9603   -1.0752   -1.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0547   -0.0822    0.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9882   -2.2698    0.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0225   -2.3482   -1.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7273    1.7478   -2.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9180    0.1202   -3.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6066    0.5890   -1.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3320    0.9274   -0.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1577    1.2890   -4.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0175    2.6388   -3.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3014   -0.5368   -0.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6541   -0.9873   -1.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4473    2.7670   -3.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3443    1.4428   -5.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4111   -3.3216   -1.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1259   -2.9356   -0.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00236

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pipobroman

> <BRANDS>
Amedel; Vercyte

> <CHEMICAL_FORMULA>
C10H16Br2N2O2

> <MOLECULAR_WEIGHT>
356.054

> <EXACT_MASS>
353.95785306

> <IUPAC_NAME>
3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one

> <INCHI_IDENTIFIER>
InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2

> <INCHI_KEY>
InChIKey=NJBFOOCLYDNZJN-UHFFFAOYSA-N

> <SMILES>
BrCCC(=O)N1CCN(CC1)C(=O)CCBr

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.41

> <ALOGPS_LOGS>
-2.2

> <JCHEM_POLARIZABILITY>
28.44

> <JCHEM_POLAR_SURFACE_AREA>
40.62

> <JCHEM_REFRACTIVITY>
69.45

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

$$$$
DB00236
  -OEChem-05221216513D

 32 32  0     0  0  0  0  0  0999 V2000
    2.4034    2.0404    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2719   -1.3717   -3.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -0.0959   -0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280   -1.0867   -1.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9055    1.7545   -1.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    0.7636   -3.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2670    2.9827   -0.7420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8603   -0.7668   -4.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5856    3.2143   -0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7970   -1.7437   -5.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5180    1.2418   -0.6640 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6148   -0.5738   -2.6426 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5115    2.0184    1.2864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5934   -2.5174   -3.0384 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5153    1.5280    0.2636 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8381   -3.3391   -5.8640 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5863   -0.4661    0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2918   -1.2426   -1.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003   -2.0554   -1.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    2.7230   -2.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1585    1.9107   -1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5476    1.1337   -3.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1336    0.6672   -3.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7058    3.9038   -0.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4366    2.4994   -1.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0379   -0.4604   -5.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4124    0.1186   -4.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4261    3.6504    0.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2697    3.8466   -0.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2253   -1.3076   -6.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6014   -2.0865   -4.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00236

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pipobroman

> <BRANDS>
Amedel; Vercyte

> <CHEMICAL_FORMULA>
C10H16Br2N2O2

> <MOLECULAR_WEIGHT>
356.054

> <EXACT_MASS>
353.95785306

> <IUPAC_NAME>
3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one

> <INCHI_IDENTIFIER>
InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2

> <INCHI_KEY>
InChIKey=NJBFOOCLYDNZJN-UHFFFAOYSA-N

> <SMILES>
BrCCC(=O)N1CCN(CC1)C(=O)CCBr

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.41

> <ALOGPS_LOGS>
-2.2

> <JCHEM_POLARIZABILITY>
28.44

> <JCHEM_POLAR_SURFACE_AREA>
40.62

> <JCHEM_REFRACTIVITY>
69.45

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

$$$$
DB00238
  -OEChem-05221216513D

 34 37  0     0  0  0  0  0  0999 V2000
    8.1283    2.8298    0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8876    3.4403    0.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9852    0.2216    0.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1944    1.6423    0.9499 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7106   -0.7124    1.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7487    2.8516    0.7657 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.4671    0.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8514    1.7466    0.7231 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8889    1.6333    1.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5260    0.7499    1.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5146    3.6546    0.6938 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5108    0.1201    4.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9604    0.4685    4.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1548    0.0104    3.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7616    2.4817   -0.5346 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1238    1.0518    1.5216 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9355   -0.4723    1.6012 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2825    3.0687    0.5506 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7995    0.9503    2.0242 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6265    4.8833    0.6704 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0078    3.2768   -0.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8206    4.3897   -0.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014   -0.0133    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1333    1.1121    1.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3211   -1.7088    1.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2711   -0.7985    5.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8161    0.9320    4.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2369    1.5137    4.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6952   -0.2157    4.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3516   -0.9886    2.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1350    3.0528    0.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4155    3.1737   -1.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1196    1.9958   -1.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5475    3.7114    0.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4 16  2  0  0  0  0
  5 17  1  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  9 16  1  0  0  0  0
  9 19  1  0  0  0  0
 10 17  2  0  0  0  0
 10 19  1  0  0  0  0
 11 18  1  0  0  0  0
 11 20  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  1  0  0  0  0
 14 19  1  0  0  0  0
  1 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00238

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Nevirapine

> <SYNONYMS>
NEV; NVP

> <BRANDS>
Viramune

> <CHEMICAL_FORMULA>
C15H14N4O

> <MOLECULAR_WEIGHT>
266.2979

> <EXACT_MASS>
266.11676109

> <IUPAC_NAME>
2-cyclopropyl-7-methyl-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-10-one

> <INCHI_IDENTIFIER>
InChI=1S/C15H14N4O/c1-9-6-8-17-14-12(9)18-15(20)11-3-2-7-16-13(11)19(14)10-4-5-10/h2-3,6-8,10H,4-5H2,1H3,(H,18,20)

> <INCHI_KEY>
InChIKey=NQDJXKOVJZTUJA-UHFFFAOYSA-N

> <SMILES>
CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
1.75

> <JCHEM_LOGP>
2.49

> <ALOGPS_LOGS>
-3.4

> <JCHEM_POLARIZABILITY>
27.8

> <JCHEM_POLAR_SURFACE_AREA>
58.12

> <JCHEM_REFRACTIVITY>
77.48

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <ALOGPS_SOLUBILITY>
1.05e-01 g/l

$$$$
DB00238
  -OEChem-05221216513D

 34 37  0     0  0  0  0  0  0999 V2000
    8.5998    0.2417   -0.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6679    0.0943    0.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0002    0.3959   -0.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2315    1.0069   -1.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3373    1.1677   -1.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3963    0.6934    0.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9953    0.1564    0.8058 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2961    0.6646    0.6312 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0852    1.4339   -0.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5631    1.4445   -0.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5412    0.5448    1.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7375    4.4015   -1.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2614    4.5611   -1.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8173    3.2357   -1.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6034   -0.6503    2.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0227    1.5956   -1.5176 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5677    1.6899   -1.3986 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1796    0.4145    1.6898 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8246    2.0562   -0.7285 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0946    0.4448    2.8922 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5707   -0.2356   -0.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9480   -0.5002    1.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0077   -0.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9126    1.1772   -2.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6141    1.3948   -1.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1715    4.8690   -2.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3774    4.4015   -0.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9118    4.6664   -0.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7029    5.1357   -1.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6332    2.9349   -2.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7627   -1.7147    1.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1936   -0.3587    2.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5500   -0.4896    2.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7290    0.0743    2.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4 16  2  0  0  0  0
  5 17  1  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  9 16  1  0  0  0  0
  9 19  1  0  0  0  0
 10 17  2  0  0  0  0
 10 19  1  0  0  0  0
 11 18  1  0  0  0  0
 11 20  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  1  0  0  0  0
 14 19  1  0  0  0  0
  1 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00238

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Nevirapine

> <SYNONYMS>
NEV; NVP

> <BRANDS>
Viramune

> <CHEMICAL_FORMULA>
C15H14N4O

> <MOLECULAR_WEIGHT>
266.2979

> <EXACT_MASS>
266.11676109

> <IUPAC_NAME>
2-cyclopropyl-7-methyl-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-10-one

> <INCHI_IDENTIFIER>
InChI=1S/C15H14N4O/c1-9-6-8-17-14-12(9)18-15(20)11-3-2-7-16-13(11)19(14)10-4-5-10/h2-3,6-8,10H,4-5H2,1H3,(H,18,20)

> <INCHI_KEY>
InChIKey=NQDJXKOVJZTUJA-UHFFFAOYSA-N

> <SMILES>
CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
1.75

> <JCHEM_LOGP>
2.49

> <ALOGPS_LOGS>
-3.4

> <JCHEM_POLARIZABILITY>
27.8

> <JCHEM_POLAR_SURFACE_AREA>
58.12

> <JCHEM_REFRACTIVITY>
77.48

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <ALOGPS_SOLUBILITY>
1.05e-01 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    3.2203   -0.6943    1.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1143    2.5947   -2.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1929   -0.1082    2.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4426    3.7812   -3.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668   -1.3954    1.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5409    2.5110   -3.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9386   -2.9663    3.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6882   -3.3238    2.6995 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0295   -2.8227    1.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4994    1.3664   -3.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662   -0.4587    2.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1559    3.7393   -3.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5943   -1.9814    0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2127    1.3246   -3.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567    0.1133   -2.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7688   -2.6553    2.0983 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7617   -3.2266    1.3385 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4012    0.2668    2.9975 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3268    5.2033   -3.9870 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1818   -3.1364   -0.8579 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4205   -0.1765   -3.8879 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2500   -0.4121    1.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1175    2.6384   -2.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408    0.6205    3.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9338    4.7311   -2.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4688   -1.6671    0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5375    2.4801   -4.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2832   -2.9171    4.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7869   -3.6273    3.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3537   -2.6682    0.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1726   -0.6188   -3.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200    0.3304   -2.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0745   -4.1048   -0.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9635   -4.1300    0.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    3.2203   -0.6943    1.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1143    2.5947   -2.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1929   -0.1082    2.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4426    3.7812   -3.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668   -1.3954    1.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5409    2.5110   -3.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6664   -2.6940    2.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0290   -2.8222    1.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6865   -3.3236    2.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4994    1.3664   -3.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662   -0.4587    2.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1559    3.7393   -3.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5943   -1.9814    0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2127    1.3246   -3.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567    0.1133   -2.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8253   -3.0078    3.2758 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7617   -3.2266    1.3385 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4012    0.2668    2.9975 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3268    5.2033   -3.9870 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1818   -3.1364   -0.8579 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4205   -0.1765   -3.8879 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2500   -0.4121    1.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1175    2.6384   -2.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408    0.6205    3.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9338    4.7311   -2.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4688   -1.6671    0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5375    2.4801   -4.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6881   -2.3917    2.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3558   -2.6665    0.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7832   -3.6271    3.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1726   -0.6188   -3.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200    0.3304   -2.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0745   -4.1048   -0.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9635   -4.1300    0.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    1.6257   -2.0399    0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1143    2.5947   -2.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5371   -1.5052    0.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4426    3.7812   -3.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0388   -0.1522    2.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5409    2.5110   -3.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9812   -6.2409   -1.8477 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5439   -5.3719   -0.8759 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6579   -5.0140   -1.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4994    1.3664   -3.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7436   -0.5613    1.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1559    3.7393   -3.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1275   -0.6870    1.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2127    1.3246   -3.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567    0.1133   -2.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2980   -6.0131   -2.1600 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6291   -4.5925   -0.5895 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5999    0.0961    2.8370 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3268    5.2033   -3.9870 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7151   -0.1544    2.0372 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4205   -0.1765   -3.8879 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4510   -2.7750   -0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1175    2.6384   -2.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667   -1.8336    0.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9338    4.7311   -2.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1979    0.5838    3.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5375    2.4801   -4.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4147   -7.0190   -2.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5903   -5.2461   -0.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6385   -4.5588   -1.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1726   -0.6188   -3.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200    0.3304   -2.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1972   -3.8307    1.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7410   -3.3557    0.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    1.6257   -2.0399    0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1143    2.5947   -2.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5371   -1.5052    0.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4426    3.7812   -3.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0388   -0.1522    2.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5409    2.5110   -3.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1280   -6.0474   -2.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6566   -5.0153   -1.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5426   -5.3721   -0.8745 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4994    1.3664   -3.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7436   -0.5613    1.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1559    3.7393   -3.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1275   -0.6870    1.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2127    1.3246   -3.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567    0.1133   -2.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8117   -6.2642   -1.8017 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6291   -4.5925   -0.5895 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5999    0.0961    2.8370 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3268    5.2033   -3.9870 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7151   -0.1544    2.0372 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4205   -0.1765   -3.8879 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4510   -2.7750   -0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1175    2.6384   -2.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667   -1.8336    0.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9338    4.7311   -2.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1979    0.5838    3.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5375    2.4801   -4.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6284   -6.6452   -2.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6379   -4.5626   -1.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5900   -5.2441   -0.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1726   -0.6188   -3.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200    0.3304   -2.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1972   -3.8307    1.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7410   -3.3557    0.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    1.6257   -2.0399    0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1143    2.5947   -2.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5371   -1.5052    0.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4426    3.7812   -3.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0388   -0.1522    2.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5409    2.5110   -3.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9656   -3.0035    1.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6125   -3.1500    1.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1346   -3.2549   -0.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4994    1.3664   -3.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7436   -0.5613    1.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1559    3.7393   -3.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1275   -0.6870    1.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2127    1.3246   -3.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567    0.1133   -2.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2841   -3.0694    0.4508 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0935   -3.3096    0.7254 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5999    0.0961    2.8370 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3268    5.2033   -3.9870 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7151   -0.1544    2.0372 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4205   -0.1765   -3.8879 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4510   -2.7750   -0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1175    2.6384   -2.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667   -1.8336    0.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9338    4.7311   -2.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1979    0.5838    3.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5375    2.4801   -4.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7267   -2.8538    2.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9978   -3.1540    2.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9952   -3.3553   -1.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1726   -0.6188   -3.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200    0.3304   -2.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5943   -4.3110   -0.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2007   -3.8538    1.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    1.6257   -2.0399    0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1143    2.5947   -2.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5371   -1.5052    0.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4426    3.7812   -3.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0388   -0.1522    2.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5409    2.5110   -3.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2492   -3.0598    0.6242 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1349   -3.2539   -0.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6112   -3.1493    1.9805 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4994    1.3664   -3.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7436   -0.5613    1.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1559    3.7393   -3.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1275   -0.6870    1.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2127    1.3246   -3.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567    0.1133   -2.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9165   -2.9959    1.9542 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0935   -3.3096    0.7254 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5999    0.0961    2.8370 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3268    5.2033   -3.9870 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7151   -0.1544    2.0372 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4205   -0.1765   -3.8879 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4510   -2.7750   -0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1175    2.6384   -2.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667   -1.8336    0.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9338    4.7311   -2.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1979    0.5838    3.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5375    2.4801   -4.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2741   -2.9630    0.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9987   -3.3535   -1.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9937   -3.1533    2.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1726   -0.6188   -3.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200    0.3304   -2.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5943   -4.3110   -0.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2007   -3.8538    1.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    3.2203   -0.6943    1.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8269    1.4337   -4.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1929   -0.1082    2.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1101    2.5812   -4.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668   -1.3954    1.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7383    3.5944   -2.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9386   -2.9663    3.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6882   -3.3238    2.6995 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0295   -2.8227    1.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4994    1.3664   -3.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662   -0.4587    2.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0658    3.6616   -3.7141 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5943   -1.9814    0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4551    2.4467   -2.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567    0.1133   -2.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7688   -2.6553    2.0983 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7617   -3.2266    1.3385 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4012    0.2668    2.9975 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1828    5.0780   -4.1334 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1818   -3.1364   -0.8579 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2735    2.3993   -0.6358 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2500   -0.4121    1.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8534    0.5967   -4.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408    0.6205    3.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5914    2.6200   -5.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4688   -1.6671    0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7022    4.4376   -1.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2832   -2.9171    4.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7869   -3.6273    3.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3537   -2.6682    0.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1726   -0.6188   -3.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200    0.3304   -2.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0745   -4.1048   -0.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9635   -4.1300    0.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    3.2203   -0.6943    1.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8269    1.4337   -4.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1929   -0.1082    2.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1101    2.5812   -4.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668   -1.3954    1.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7383    3.5944   -2.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6664   -2.6940    2.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0290   -2.8222    1.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6865   -3.3236    2.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4994    1.3664   -3.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662   -0.4587    2.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0658    3.6616   -3.7141 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5943   -1.9814    0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4551    2.4467   -2.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567    0.1133   -2.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8253   -3.0078    3.2758 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7617   -3.2266    1.3385 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4012    0.2668    2.9975 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1828    5.0780   -4.1334 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1818   -3.1364   -0.8579 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2735    2.3993   -0.6358 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2500   -0.4121    1.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8534    0.5967   -4.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408    0.6205    3.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5914    2.6200   -5.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4688   -1.6671    0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7022    4.4376   -1.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6881   -2.3917    2.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3558   -2.6665    0.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7832   -3.6271    3.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1726   -0.6188   -3.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200    0.3304   -2.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0745   -4.1048   -0.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9635   -4.1300    0.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    1.6257   -2.0399    0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8269    1.4337   -4.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5371   -1.5052    0.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1101    2.5812   -4.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0388   -0.1522    2.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7383    3.5944   -2.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9812   -6.2409   -1.8477 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5439   -5.3719   -0.8759 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6579   -5.0140   -1.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4994    1.3664   -3.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7436   -0.5613    1.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0658    3.6616   -3.7141 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1275   -0.6870    1.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4551    2.4467   -2.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567    0.1133   -2.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2980   -6.0131   -2.1600 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6291   -4.5925   -0.5895 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5999    0.0961    2.8370 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1828    5.0780   -4.1334 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7151   -0.1544    2.0372 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2735    2.3993   -0.6358 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4510   -2.7750   -0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8534    0.5967   -4.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667   -1.8336    0.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5914    2.6200   -5.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1979    0.5838    3.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7022    4.4376   -1.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4147   -7.0190   -2.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5903   -5.2461   -0.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6385   -4.5588   -1.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1726   -0.6188   -3.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200    0.3304   -2.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1972   -3.8307    1.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7410   -3.3557    0.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    1.6257   -2.0399    0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8269    1.4337   -4.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5371   -1.5052    0.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1101    2.5812   -4.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0388   -0.1522    2.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7383    3.5944   -2.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1280   -6.0474   -2.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6566   -5.0153   -1.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5426   -5.3721   -0.8745 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4994    1.3664   -3.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7436   -0.5613    1.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0658    3.6616   -3.7141 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1275   -0.6870    1.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4551    2.4467   -2.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567    0.1133   -2.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8117   -6.2642   -1.8017 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6291   -4.5925   -0.5895 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5999    0.0961    2.8370 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1828    5.0780   -4.1334 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7151   -0.1544    2.0372 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2735    2.3993   -0.6358 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4510   -2.7750   -0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8534    0.5967   -4.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667   -1.8336    0.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5914    2.6200   -5.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1979    0.5838    3.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7022    4.4376   -1.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6284   -6.6452   -2.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6379   -4.5626   -1.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5900   -5.2441   -0.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1726   -0.6188   -3.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200    0.3304   -2.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1972   -3.8307    1.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7410   -3.3557    0.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    1.6257   -2.0399    0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8269    1.4337   -4.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5371   -1.5052    0.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1101    2.5812   -4.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0388   -0.1522    2.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7383    3.5944   -2.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9656   -3.0035    1.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6125   -3.1500    1.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1346   -3.2549   -0.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4994    1.3664   -3.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7436   -0.5613    1.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0658    3.6616   -3.7141 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1275   -0.6870    1.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4551    2.4467   -2.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567    0.1133   -2.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2841   -3.0694    0.4508 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0935   -3.3096    0.7254 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5999    0.0961    2.8370 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1828    5.0780   -4.1334 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7151   -0.1544    2.0372 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2735    2.3993   -0.6358 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4510   -2.7750   -0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8534    0.5967   -4.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667   -1.8336    0.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5914    2.6200   -5.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1979    0.5838    3.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7022    4.4376   -1.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7267   -2.8538    2.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9978   -3.1540    2.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9952   -3.3553   -1.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1726   -0.6188   -3.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200    0.3304   -2.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5943   -4.3110   -0.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2007   -3.8538    1.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    1.6257   -2.0399    0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8269    1.4337   -4.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5371   -1.5052    0.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1101    2.5812   -4.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0388   -0.1522    2.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7383    3.5944   -2.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2492   -3.0598    0.6242 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1349   -3.2539   -0.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6112   -3.1493    1.9805 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4994    1.3664   -3.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7436   -0.5613    1.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0658    3.6616   -3.7141 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1275   -0.6870    1.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4551    2.4467   -2.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567    0.1133   -2.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9165   -2.9959    1.9542 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0935   -3.3096    0.7254 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5999    0.0961    2.8370 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1828    5.0780   -4.1334 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7151   -0.1544    2.0372 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2735    2.3993   -0.6358 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4510   -2.7750   -0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8534    0.5967   -4.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667   -1.8336    0.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5914    2.6200   -5.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1979    0.5838    3.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7022    4.4376   -1.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2741   -2.9630    0.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9987   -3.3535   -1.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9937   -3.1533    2.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1726   -0.6188   -3.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200    0.3304   -2.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5943   -4.3110   -0.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2007   -3.8538    1.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    3.2203   -0.6943    1.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1143    2.5947   -2.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1929   -0.1082    2.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4426    3.7812   -3.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668   -1.3954    1.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5409    2.5110   -3.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5515   -5.6564   -2.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5836   -5.1205   -1.5499 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5903   -4.3867   -1.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4994    1.3664   -3.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662   -0.4587    2.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1559    3.7393   -3.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5943   -1.9814    0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2127    1.3246   -3.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567    0.1133   -2.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7985   -5.1959   -2.0251 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2643   -4.3096   -0.6860 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4012    0.2668    2.9975 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3268    5.2033   -3.9870 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1818   -3.1364   -0.8579 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4205   -0.1765   -3.8879 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2500   -0.4121    1.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1175    2.6384   -2.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408    0.6205    3.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9338    4.7311   -2.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4688   -1.6671    0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5375    2.4801   -4.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4137   -6.3504   -3.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5101   -5.2419   -1.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3518   -3.8354   -0.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1726   -0.6188   -3.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200    0.3304   -2.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9521   -4.1104    0.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5019   -3.2869    1.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    3.2203   -0.6943    1.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1143    2.5947   -2.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1929   -0.1082    2.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4426    3.7812   -3.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668   -1.3954    1.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5409    2.5110   -3.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6402   -5.2589   -2.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5893   -4.3882   -1.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5820   -5.1211   -1.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4994    1.3664   -3.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662   -0.4587    2.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1559    3.7393   -3.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5943   -1.9814    0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2127    1.3246   -3.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567    0.1133   -2.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3874   -5.7114   -2.4042 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2643   -4.3096   -0.6860 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4012    0.2668    2.9975 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3268    5.2033   -3.9870 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1818   -3.1364   -0.8579 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4205   -0.1765   -3.8879 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2500   -0.4121    1.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1175    2.6384   -2.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408    0.6205    3.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9338    4.7311   -2.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4688   -1.6671    0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5375    2.4801   -4.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5153   -5.5830   -2.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3528   -3.8388   -0.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5080   -5.2409   -1.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1726   -0.6188   -3.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200    0.3304   -2.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9521   -4.1104    0.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5019   -3.2869    1.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    3.2203   -0.6943    1.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4457    2.4174   -3.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1929   -0.1082    2.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5250    3.3132   -3.7191 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668   -1.3954    1.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1953    1.4614   -4.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9656   -3.0035    1.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6125   -3.1500    1.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1346   -3.2549   -0.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2414    1.0435   -3.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662   -0.4587    2.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3997    2.8353   -4.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5943   -1.9814    0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1161    0.5655   -3.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567    0.1133   -2.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2841   -3.0694    0.4508 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0935   -3.3096    0.7254 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4012    0.2668    2.9975 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2629    3.9408   -5.0593 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1818   -3.1364   -0.8579 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8306   -1.1274   -4.1556 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2500   -0.4121    1.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3203    2.8003   -2.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408    0.6205    3.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6967    4.3811   -3.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4688   -1.6671    0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3175    1.0902   -5.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7267   -2.8538    2.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9978   -3.1540    2.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9952   -3.3553   -1.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5057   -0.6938   -3.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1815    0.6498   -2.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5943   -4.3110   -0.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2007   -3.8538    1.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    3.2203   -0.6943    1.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4457    2.4174   -3.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1929   -0.1082    2.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5250    3.3132   -3.7191 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668   -1.3954    1.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1953    1.4614   -4.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2492   -3.0598    0.6242 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1349   -3.2539   -0.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6112   -3.1493    1.9805 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2414    1.0435   -3.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662   -0.4587    2.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3997    2.8353   -4.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5943   -1.9814    0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1161    0.5655   -3.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567    0.1133   -2.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9165   -2.9959    1.9542 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0935   -3.3096    0.7254 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4012    0.2668    2.9975 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2629    3.9408   -5.0593 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1818   -3.1364   -0.8579 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8306   -1.1274   -4.1556 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2500   -0.4121    1.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3203    2.8003   -2.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408    0.6205    3.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6967    4.3811   -3.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4688   -1.6671    0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3175    1.0902   -5.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2741   -2.9630    0.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9987   -3.3535   -1.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9937   -3.1533    2.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5057   -0.6938   -3.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1815    0.6498   -2.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5943   -4.3110   -0.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2007   -3.8538    1.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    1.6257   -2.0399    0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1143    2.5947   -2.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5371   -1.5052    0.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4426    3.7812   -3.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0388   -0.1522    2.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5409    2.5110   -3.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3245   -6.2269   -1.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9627   -5.0095   -1.5081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5049   -5.7363    0.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4994    1.3664   -3.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7436   -0.5613    1.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1559    3.7393   -3.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1275   -0.6870    1.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2127    1.3246   -3.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567    0.1133   -2.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0420   -6.6738   -0.2755 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0707   -4.7079   -0.1797 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5999    0.0961    2.8370 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3268    5.2033   -3.9870 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7151   -0.1544    2.0372 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4205   -0.1765   -3.8879 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4510   -2.7750   -0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1175    2.6384   -2.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667   -1.8336    0.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9338    4.7311   -2.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1979    0.5838    3.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5375    2.4801   -4.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0541   -6.8043   -2.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3348   -4.3566   -2.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4592   -5.7467    1.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1726   -0.6188   -3.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200    0.3304   -2.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6160   -3.5502    1.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7422   -3.5549    0.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    1.6257   -2.0399    0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1143    2.5947   -2.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5371   -1.5052    0.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4426    3.7812   -3.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0388   -0.1522    2.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5409    2.5110   -3.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0756   -6.6213   -0.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5042   -5.7361    0.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9627   -5.0079   -1.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4994    1.3664   -3.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7436   -0.5613    1.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1559    3.7393   -3.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1275   -0.6870    1.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2127    1.3246   -3.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567    0.1133   -2.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3642   -6.1623   -1.7021 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0707   -4.7079   -0.1797 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5999    0.0961    2.8370 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3268    5.2033   -3.9870 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7151   -0.1544    2.0372 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4205   -0.1765   -3.8879 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4510   -2.7750   -0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1175    2.6384   -2.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667   -1.8336    0.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9338    4.7311   -2.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1979    0.5838    3.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5375    2.4801   -4.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5739   -7.5658   -0.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4567   -5.7491    1.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3356   -4.3526   -2.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1726   -0.6188   -3.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200    0.3304   -2.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6160   -3.5502    1.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7422   -3.5549    0.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    3.2203   -0.6943    1.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7997    0.7406   -1.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1929   -0.1082    2.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6431    1.3605   -0.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668   -1.3954    1.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8197    2.7736    0.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6664   -2.6940    2.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0290   -2.8222    1.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6865   -3.3236    2.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4662    1.1371   -1.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662   -0.4587    2.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1532    2.3770    0.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5943   -1.9814    0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9763    2.1536   -0.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5925    0.4471   -2.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8253   -3.0078    3.2758 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7617   -3.2266    1.3385 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4012    0.2668    2.9975 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.1937    3.1405    1.7927 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1818   -3.1364   -0.8579 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3327    2.6719   -0.4682 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2500   -0.4121    1.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1919   -0.0492   -1.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408    0.6205    3.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6797    1.0408   -0.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4688   -1.6671    0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4393    3.5671    1.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6881   -2.3917    2.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3558   -2.6665    0.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7832   -3.6271    3.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9902    1.1719   -2.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1984   -0.1129   -2.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0745   -4.1048   -0.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9635   -4.1300    0.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    3.2203   -0.6943    1.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7997    0.7406   -1.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1929   -0.1082    2.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6431    1.3605   -0.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668   -1.3954    1.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8197    2.7736    0.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9386   -2.9663    3.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6882   -3.3238    2.6995 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0295   -2.8227    1.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4662    1.1371   -1.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662   -0.4587    2.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1532    2.3770    0.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5943   -1.9814    0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9763    2.1536   -0.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5925    0.4471   -2.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7688   -2.6553    2.0983 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7617   -3.2266    1.3385 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4012    0.2668    2.9975 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.1937    3.1405    1.7927 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1818   -3.1364   -0.8579 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3327    2.6719   -0.4682 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2500   -0.4121    1.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1919   -0.0492   -1.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408    0.6205    3.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6797    1.0408   -0.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4688   -1.6671    0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4393    3.5671    1.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2832   -2.9171    4.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7869   -3.6273    3.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3537   -2.6682    0.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9902    1.1719   -2.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1984   -0.1129   -2.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0745   -4.1048   -0.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9635   -4.1300    0.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    3.2203   -0.6943    1.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8453    2.5209   -2.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1929   -0.1082    2.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5248    3.8772   -2.5605 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668   -1.3954    1.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2551    3.3150   -3.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9656   -3.0035    1.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6125   -3.1500    1.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1346   -3.2549   -0.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8708    1.5616   -2.7781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662   -0.4587    2.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2297    4.2742   -2.8932 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5943   -1.9814    0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5757    1.9587   -3.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567    0.1133   -2.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2841   -3.0694    0.4508 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0935   -3.3096    0.7254 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4012    0.2668    2.9975 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8341    5.9477   -2.9625 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1818   -3.1364   -0.8579 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3440    0.8005   -3.4591 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2500   -0.4121    1.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8580    2.2222   -2.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408    0.6205    3.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2941    4.6136   -2.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4688   -1.6671    0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2456    3.6264   -3.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7267   -2.8538    2.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9978   -3.1540    2.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9952   -3.3553   -1.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8658   -0.4385   -3.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3463    0.0022   -2.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5943   -4.3110   -0.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2007   -3.8538    1.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    3.2203   -0.6943    1.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8453    2.5209   -2.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1929   -0.1082    2.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5248    3.8772   -2.5605 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668   -1.3954    1.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2551    3.3150   -3.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2492   -3.0598    0.6242 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1349   -3.2539   -0.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6112   -3.1493    1.9805 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8708    1.5616   -2.7781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662   -0.4587    2.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2297    4.2742   -2.8932 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5943   -1.9814    0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5757    1.9587   -3.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567    0.1133   -2.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9165   -2.9959    1.9542 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0935   -3.3096    0.7254 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4012    0.2668    2.9975 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8341    5.9477   -2.9625 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1818   -3.1364   -0.8579 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3440    0.8005   -3.4591 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2500   -0.4121    1.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8580    2.2222   -2.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408    0.6205    3.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2941    4.6136   -2.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4688   -1.6671    0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2456    3.6264   -3.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2741   -2.9630    0.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9987   -3.3535   -1.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9937   -3.1533    2.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8658   -0.4385   -3.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3463    0.0022   -2.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5943   -4.3110   -0.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2007   -3.8538    1.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    1.6257   -2.0399    0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7367    0.2995   -2.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5371   -1.5052    0.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9224    0.9741   -2.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0388   -0.1522    2.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6529    2.7895   -1.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2492   -3.0598    0.6242 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1349   -3.2539   -0.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6112   -3.1493    1.9805 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5091    0.8699   -2.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7436   -0.5613    1.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8805    2.2191   -1.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1275   -0.6870    1.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4672    2.1149   -1.7480 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567    0.1133   -2.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9165   -2.9959    1.9542 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0935   -3.3096    0.7254 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5999    0.0961    2.8370 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.3437    3.0503   -1.4336 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7151   -0.1544    2.0372 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9670    2.8525   -1.3178 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4510   -2.7750   -0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7803   -0.6693   -3.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667   -1.8336    0.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8718    0.5173   -2.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1979    0.5838    3.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6220    3.7610   -0.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2741   -2.9630    0.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9987   -3.3535   -1.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9937   -3.1533    2.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5065    0.7745   -3.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4668   -0.6893   -3.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5943   -4.3110   -0.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2007   -3.8538    1.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    1.6257   -2.0399    0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8269    1.4337   -4.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5371   -1.5052    0.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1101    2.5812   -4.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0388   -0.1522    2.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7383    3.5944   -2.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3245   -6.2269   -1.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9627   -5.0095   -1.5081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5049   -5.7363    0.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4994    1.3664   -3.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7436   -0.5613    1.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0658    3.6616   -3.7141 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1275   -0.6870    1.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4551    2.4467   -2.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567    0.1133   -2.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0420   -6.6738   -0.2755 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0707   -4.7079   -0.1797 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5999    0.0961    2.8370 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1828    5.0780   -4.1334 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7151   -0.1544    2.0372 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2735    2.3993   -0.6358 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4510   -2.7750   -0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8534    0.5967   -4.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667   -1.8336    0.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5914    2.6200   -5.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1979    0.5838    3.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7022    4.4376   -1.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0541   -6.8043   -2.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3348   -4.3566   -2.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4592   -5.7467    1.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1726   -0.6188   -3.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200    0.3304   -2.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6160   -3.5502    1.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7422   -3.5549    0.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    1.6257   -2.0399    0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8269    1.4337   -4.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5371   -1.5052    0.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1101    2.5812   -4.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0388   -0.1522    2.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7383    3.5944   -2.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0756   -6.6213   -0.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5042   -5.7361    0.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9627   -5.0079   -1.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4994    1.3664   -3.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7436   -0.5613    1.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0658    3.6616   -3.7141 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1275   -0.6870    1.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4551    2.4467   -2.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567    0.1133   -2.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3642   -6.1623   -1.7021 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0707   -4.7079   -0.1797 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5999    0.0961    2.8370 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1828    5.0780   -4.1334 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7151   -0.1544    2.0372 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2735    2.3993   -0.6358 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4510   -2.7750   -0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8534    0.5967   -4.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667   -1.8336    0.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5914    2.6200   -5.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1979    0.5838    3.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7022    4.4376   -1.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5739   -7.5658   -0.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4567   -5.7491    1.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3356   -4.3526   -2.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1726   -0.6188   -3.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200    0.3304   -2.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6160   -3.5502    1.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7422   -3.5549    0.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    1.6257   -2.0399    0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7367    0.2995   -2.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5371   -1.5052    0.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9224    0.9741   -2.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0388   -0.1522    2.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6529    2.7895   -1.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9656   -3.0035    1.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6125   -3.1500    1.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1346   -3.2549   -0.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5091    0.8699   -2.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7436   -0.5613    1.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8805    2.2191   -1.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1275   -0.6870    1.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4672    2.1149   -1.7480 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567    0.1133   -2.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2841   -3.0694    0.4508 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0935   -3.3096    0.7254 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5999    0.0961    2.8370 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.3437    3.0503   -1.4336 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7151   -0.1544    2.0372 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9670    2.8525   -1.3178 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4510   -2.7750   -0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7803   -0.6693   -3.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667   -1.8336    0.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8718    0.5173   -2.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1979    0.5838    3.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6220    3.7610   -0.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7267   -2.8538    2.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9978   -3.1540    2.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9952   -3.3553   -1.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5065    0.7745   -3.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4668   -0.6893   -3.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5943   -4.3110   -0.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2007   -3.8538    1.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
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  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    3.2203   -0.6943    1.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7739    0.7771   -4.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1929   -0.1082    2.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8280    1.6179   -5.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668   -1.3954    1.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8171    2.9917   -3.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9656   -3.0035    1.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6125   -3.1500    1.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1346   -3.2549   -0.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2414    1.0435   -3.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662   -0.4587    2.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3496    2.7253   -4.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5943   -1.9814    0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7630    2.1508   -2.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567    0.1133   -2.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2841   -3.0694    0.4508 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0935   -3.3096    0.7254 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4012    0.2668    2.9975 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1839    3.7635   -5.2014 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1818   -3.1364   -0.8579 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3171    2.5114   -1.0090 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2500   -0.4121    1.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1387   -0.0842   -5.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408    0.6205    3.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4731    1.3986   -6.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4688   -1.6671    0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4424    3.8554   -2.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7267   -2.8538    2.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9978   -3.1540    2.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9952   -3.3553   -1.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5057   -0.6938   -3.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1815    0.6498   -2.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5943   -4.3110   -0.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2007   -3.8538    1.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    3.2203   -0.6943    1.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7739    0.7771   -4.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1929   -0.1082    2.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8280    1.6179   -5.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668   -1.3954    1.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8171    2.9917   -3.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2492   -3.0598    0.6242 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1349   -3.2539   -0.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6112   -3.1493    1.9805 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2414    1.0435   -3.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662   -0.4587    2.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3496    2.7253   -4.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5943   -1.9814    0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7630    2.1508   -2.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567    0.1133   -2.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9165   -2.9959    1.9542 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0935   -3.3096    0.7254 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4012    0.2668    2.9975 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1839    3.7635   -5.2014 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1818   -3.1364   -0.8579 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3171    2.5114   -1.0090 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2500   -0.4121    1.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1387   -0.0842   -5.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408    0.6205    3.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4731    1.3986   -6.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4688   -1.6671    0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4424    3.8554   -2.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2741   -2.9630    0.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9987   -3.3535   -1.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9937   -3.1533    2.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5057   -0.6938   -3.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1815    0.6498   -2.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5943   -4.3110   -0.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2007   -3.8538    1.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    3.2203   -0.6943    1.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8269    1.4337   -4.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1929   -0.1082    2.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1101    2.5812   -4.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668   -1.3954    1.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7383    3.5944   -2.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5515   -5.6564   -2.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5836   -5.1205   -1.5499 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5903   -4.3867   -1.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4994    1.3664   -3.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662   -0.4587    2.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0658    3.6616   -3.7141 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5943   -1.9814    0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4551    2.4467   -2.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567    0.1133   -2.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7985   -5.1959   -2.0251 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2643   -4.3096   -0.6860 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4012    0.2668    2.9975 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1828    5.0780   -4.1334 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1818   -3.1364   -0.8579 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2735    2.3993   -0.6358 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2500   -0.4121    1.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8534    0.5967   -4.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408    0.6205    3.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5914    2.6200   -5.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4688   -1.6671    0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7022    4.4376   -1.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4137   -6.3504   -3.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5101   -5.2419   -1.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3518   -3.8354   -0.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1726   -0.6188   -3.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200    0.3304   -2.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9521   -4.1104    0.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5019   -3.2869    1.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    3.2203   -0.6943    1.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1104    1.9927   -3.8652 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1929   -0.1082    2.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7304    3.3312   -3.9635 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668   -1.3954    1.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8713    3.8076   -1.8879 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2492   -3.0598    0.6242 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1349   -3.2539   -0.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6112   -3.1493    1.9805 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8708    1.5616   -2.7781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662   -0.4587    2.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1109    4.2386   -2.9749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5943   -1.9814    0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2513    2.4691   -1.7895 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567    0.1133   -2.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9165   -2.9959    1.9542 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0935   -3.3096    0.7254 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4012    0.2668    2.9975 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6434    5.8903   -3.0975 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1818   -3.1364   -0.8579 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.1908    1.9721   -0.4293 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2500   -0.4121    1.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8070    1.2933   -4.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408    0.6205    3.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1385    3.6531   -4.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4688   -1.6671    0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1667    4.5165   -1.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2741   -2.9630    0.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9987   -3.3535   -1.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9937   -3.1533    2.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8658   -0.4385   -3.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3463    0.0022   -2.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5943   -4.3110   -0.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2007   -3.8538    1.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    3.2203   -0.6943    1.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1104    1.9927   -3.8652 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1929   -0.1082    2.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7304    3.3312   -3.9635 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668   -1.3954    1.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8713    3.8076   -1.8879 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9656   -3.0035    1.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6125   -3.1500    1.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1346   -3.2549   -0.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8708    1.5616   -2.7781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662   -0.4587    2.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1109    4.2386   -2.9749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5943   -1.9814    0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2513    2.4691   -1.7895 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567    0.1133   -2.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2841   -3.0694    0.4508 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0935   -3.3096    0.7254 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4012    0.2668    2.9975 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6434    5.8903   -3.0975 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1818   -3.1364   -0.8579 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.1908    1.9721   -0.4293 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2500   -0.4121    1.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8070    1.2933   -4.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408    0.6205    3.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1385    3.6531   -4.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4688   -1.6671    0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1667    4.5165   -1.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7267   -2.8538    2.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9978   -3.1540    2.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9952   -3.3553   -1.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8658   -0.4385   -3.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3463    0.0022   -2.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5943   -4.3110   -0.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2007   -3.8538    1.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    3.2203   -0.6943    1.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8269    1.4337   -4.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1929   -0.1082    2.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1101    2.5812   -4.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668   -1.3954    1.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7383    3.5944   -2.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6402   -5.2589   -2.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5893   -4.3882   -1.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5820   -5.1211   -1.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4994    1.3664   -3.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662   -0.4587    2.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0658    3.6616   -3.7141 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5943   -1.9814    0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4551    2.4467   -2.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567    0.1133   -2.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3874   -5.7114   -2.4042 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2643   -4.3096   -0.6860 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4012    0.2668    2.9975 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1828    5.0780   -4.1334 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1818   -3.1364   -0.8579 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2735    2.3993   -0.6358 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2500   -0.4121    1.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8534    0.5967   -4.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408    0.6205    3.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5914    2.6200   -5.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4688   -1.6671    0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7022    4.4376   -1.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5153   -5.5830   -2.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3528   -3.8388   -0.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5080   -5.2409   -1.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1726   -0.6188   -3.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200    0.3304   -2.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9521   -4.1104    0.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5019   -3.2869    1.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    3.2203   -0.6943    1.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4472    1.9896   -3.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1929   -0.1082    2.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1957    3.3282   -3.9584 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668   -1.3954    1.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8623    3.0112   -3.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9386   -2.9663    3.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6882   -3.3238    2.6995 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0295   -2.8227    1.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4063    1.1617   -3.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662   -0.4587    2.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9032    3.8390   -3.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5943   -1.9814    0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1139    1.6725   -3.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7179   -0.2728   -2.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7688   -2.6553    2.0983 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7617   -3.2266    1.3385 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4012    0.2668    2.9975 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5936    5.4911   -4.2077 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1818   -3.1364   -0.8579 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8006    0.6780   -2.6015 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2500   -0.4121    1.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4576    1.6011   -3.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408    0.6205    3.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0165    3.9619   -4.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4688   -1.6671    0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546    3.4109   -3.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2832   -2.9171    4.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7869   -3.6273    3.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3537   -2.6682    0.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9692   -0.9405   -3.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6969   -0.5531   -3.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0745   -4.1048   -0.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9635   -4.1300    0.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    3.2203   -0.6943    1.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4472    1.9896   -3.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1929   -0.1082    2.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1957    3.3282   -3.9584 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668   -1.3954    1.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8623    3.0112   -3.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6664   -2.6940    2.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0290   -2.8222    1.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6865   -3.3236    2.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4063    1.1617   -3.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662   -0.4587    2.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9032    3.8390   -3.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5943   -1.9814    0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1139    1.6725   -3.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7179   -0.2728   -2.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8253   -3.0078    3.2758 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7617   -3.2266    1.3385 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4012    0.2668    2.9975 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5936    5.4911   -4.2077 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1818   -3.1364   -0.8579 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8006    0.6780   -2.6015 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2500   -0.4121    1.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4576    1.6011   -3.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408    0.6205    3.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0165    3.9619   -4.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4688   -1.6671    0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546    3.4109   -3.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6881   -2.3917    2.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3558   -2.6665    0.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7832   -3.6271    3.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9692   -0.9405   -3.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6969   -0.5531   -3.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0745   -4.1048   -0.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9635   -4.1300    0.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    3.2203   -0.6943    1.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1143    2.5947   -2.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1929   -0.1082    2.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4426    3.7812   -3.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668   -1.3954    1.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5409    2.5110   -3.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0756   -6.6213   -0.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5042   -5.7361    0.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9627   -5.0079   -1.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4994    1.3664   -3.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662   -0.4587    2.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1559    3.7393   -3.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5943   -1.9814    0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2127    1.3246   -3.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567    0.1133   -2.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3642   -6.1623   -1.7021 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0707   -4.7079   -0.1797 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4012    0.2668    2.9975 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3268    5.2033   -3.9870 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1818   -3.1364   -0.8579 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4205   -0.1765   -3.8879 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2500   -0.4121    1.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1175    2.6384   -2.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408    0.6205    3.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9338    4.7311   -2.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4688   -1.6671    0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5375    2.4801   -4.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5739   -7.5658   -0.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4567   -5.7491    1.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3356   -4.3526   -2.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1726   -0.6188   -3.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200    0.3304   -2.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6160   -3.5502    1.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7422   -3.5549    0.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    3.2203   -0.6943    1.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1143    2.5947   -2.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1929   -0.1082    2.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4426    3.7812   -3.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668   -1.3954    1.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5409    2.5110   -3.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2331   -3.1412   -0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0576   -2.6474    0.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7396   -4.5632   -0.6227 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4994    1.3664   -3.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662   -0.4587    2.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1559    3.7393   -3.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5943   -1.9814    0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2127    1.3246   -3.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567    0.1133   -2.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0284   -4.3338   -0.7431 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1098   -3.5689    0.0731 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4012    0.2668    2.9975 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3268    5.2033   -3.9870 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1818   -3.1364   -0.8579 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4205   -0.1765   -3.8879 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2500   -0.4121    1.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1175    2.6384   -2.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408    0.6205    3.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9338    4.7311   -2.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4688   -1.6671    0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5375    2.4801   -4.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2165   -2.6985   -0.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8230   -1.7537    0.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2118   -5.4221   -1.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1726   -0.6188   -3.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200    0.3304   -2.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1813   -4.3877   -0.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6126   -3.5745    1.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    3.2203   -0.6943    1.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1143    2.5947   -2.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1929   -0.1082    2.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4426    3.7812   -3.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668   -1.3954    1.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5409    2.5110   -3.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0610   -4.1802   -0.6611 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7405   -4.5615   -0.6227 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0569   -2.6457    0.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4994    1.3664   -3.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662   -0.4587    2.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1559    3.7393   -3.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5943   -1.9814    0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2127    1.3246   -3.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567    0.1133   -2.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2514   -2.9869   -0.0103 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1098   -3.5689    0.0731 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4012    0.2668    2.9975 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3268    5.2033   -3.9870 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1818   -3.1364   -0.8579 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4205   -0.1765   -3.8879 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2500   -0.4121    1.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1175    2.6384   -2.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408    0.6205    3.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9338    4.7311   -2.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4688   -1.6671    0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5375    2.4801   -4.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8843   -4.7042   -1.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2155   -5.4210   -1.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8191   -1.7523    0.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1726   -0.6188   -3.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200    0.3304   -2.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1813   -4.3877   -0.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6126   -3.5745    1.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    3.2203   -0.6943    1.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1143    2.5947   -2.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1929   -0.1082    2.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4426    3.7812   -3.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668   -1.3954    1.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5409    2.5110   -3.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8418   -5.8011   -2.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1292   -4.5618   -1.8607 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0712   -5.8260   -0.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4994    1.3664   -3.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662   -0.4587    2.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1559    3.7393   -3.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5943   -1.9814    0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2127    1.3246   -3.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567    0.1133   -2.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829   -6.5833   -1.4669 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6291   -4.5925   -0.5895 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4012    0.2668    2.9975 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3268    5.2033   -3.9870 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1818   -3.1364   -0.8579 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4205   -0.1765   -3.8879 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2500   -0.4121    1.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1175    2.6384   -2.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408    0.6205    3.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9338    4.7311   -2.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4688   -1.6671    0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5375    2.4801   -4.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0758   -6.1700   -3.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6275   -3.6938   -2.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6015   -6.1129    0.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1726   -0.6188   -3.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200    0.3304   -2.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1972   -3.8307    1.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7410   -3.3557    0.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    1.6257   -2.0399    0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7367    0.2995   -2.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5371   -1.5052    0.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9224    0.9741   -2.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0388   -0.1522    2.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6529    2.7895   -1.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9812   -6.2409   -1.8477 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5439   -5.3719   -0.8759 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6579   -5.0140   -1.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5091    0.8699   -2.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7436   -0.5613    1.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8805    2.2191   -1.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1275   -0.6870    1.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4672    2.1149   -1.7480 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567    0.1133   -2.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2980   -6.0131   -2.1600 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6291   -4.5925   -0.5895 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5999    0.0961    2.8370 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.3437    3.0503   -1.4336 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7151   -0.1544    2.0372 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9670    2.8525   -1.3178 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4510   -2.7750   -0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7803   -0.6693   -3.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667   -1.8336    0.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8718    0.5173   -2.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1979    0.5838    3.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6220    3.7610   -0.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4147   -7.0190   -2.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5903   -5.2461   -0.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6385   -4.5588   -1.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5065    0.7745   -3.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4668   -0.6893   -3.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1972   -3.8307    1.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7410   -3.3557    0.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    1.6257   -2.0399    0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7367    0.2995   -2.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5371   -1.5052    0.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9224    0.9741   -2.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0388   -0.1522    2.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6529    2.7895   -1.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1280   -6.0474   -2.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6566   -5.0153   -1.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5426   -5.3721   -0.8745 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5091    0.8699   -2.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7436   -0.5613    1.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8805    2.2191   -1.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1275   -0.6870    1.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4672    2.1149   -1.7480 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567    0.1133   -2.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8117   -6.2642   -1.8017 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6291   -4.5925   -0.5895 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5999    0.0961    2.8370 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.3437    3.0503   -1.4336 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7151   -0.1544    2.0372 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9670    2.8525   -1.3178 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4510   -2.7750   -0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7803   -0.6693   -3.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667   -1.8336    0.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8718    0.5173   -2.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1979    0.5838    3.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6220    3.7610   -0.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6284   -6.6452   -2.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6379   -4.5626   -1.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5900   -5.2441   -0.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5065    0.7745   -3.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4668   -0.6893   -3.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1972   -3.8307    1.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7410   -3.3557    0.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    3.2203   -0.6943    1.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4457    2.4174   -3.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1929   -0.1082    2.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5250    3.3132   -3.7191 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668   -1.3954    1.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1953    1.4614   -4.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4726   -3.4001    3.9033 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6161   -3.7862    2.8993 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3688   -2.7181    2.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2414    1.0435   -3.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662   -0.4587    2.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3997    2.8353   -4.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5943   -1.9814    0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1161    0.5655   -3.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567    0.1133   -2.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5615   -2.7354    3.3974 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2034   -3.3420    1.7483 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4012    0.2668    2.9975 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2629    3.9408   -5.0593 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1818   -3.1364   -0.8579 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8306   -1.1274   -4.1556 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2500   -0.4121    1.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3203    2.8003   -2.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408    0.6205    3.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6967    4.3811   -3.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4688   -1.6671    0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3175    1.0902   -5.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3604   -3.5669    4.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6751   -4.3184    2.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0307   -2.2734    1.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5057   -0.6938   -3.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1815    0.6498   -2.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4933   -3.8242   -0.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9647   -4.3292    0.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    1.6257   -2.0399    0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4472    1.9896   -3.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5371   -1.5052    0.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1957    3.3282   -3.9584 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0388   -0.1522    2.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8623    3.0112   -3.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9812   -6.2409   -1.8477 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5439   -5.3719   -0.8759 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6579   -5.0140   -1.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4063    1.1617   -3.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7436   -0.5613    1.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9032    3.8390   -3.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1275   -0.6870    1.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1139    1.6725   -3.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7179   -0.2728   -2.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2980   -6.0131   -2.1600 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6291   -4.5925   -0.5895 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5999    0.0961    2.8370 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5936    5.4911   -4.2077 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7151   -0.1544    2.0372 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8006    0.6780   -2.6015 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4510   -2.7750   -0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4576    1.6011   -3.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667   -1.8336    0.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0165    3.9619   -4.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1979    0.5838    3.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546    3.4109   -3.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4147   -7.0190   -2.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5903   -5.2461   -0.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6385   -4.5588   -1.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9692   -0.9405   -3.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6969   -0.5531   -3.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1972   -3.8307    1.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7410   -3.3557    0.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    3.2203   -0.6943    1.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4457    2.4174   -3.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1929   -0.1082    2.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5250    3.3132   -3.7191 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668   -1.3954    1.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1953    1.4614   -4.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4233   -2.8202    3.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3675   -2.7181    2.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6142   -3.7864    2.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2414    1.0435   -3.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662   -0.4587    2.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3997    2.8353   -4.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5943   -1.9814    0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1161    0.5655   -3.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567    0.1133   -2.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3290   -3.4865    3.9608 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2034   -3.3420    1.7483 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4012    0.2668    2.9975 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2629    3.9408   -5.0593 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1818   -3.1364   -0.8579 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8306   -1.1274   -4.1556 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2500   -0.4121    1.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3203    2.8003   -2.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408    0.6205    3.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6967    4.3811   -3.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4688   -1.6671    0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3175    1.0902   -5.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1957   -2.4478    4.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0309   -2.2723    1.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6725   -4.3182    2.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5057   -0.6938   -3.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1815    0.6498   -2.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4933   -3.8242   -0.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9647   -4.3292    0.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    1.6257   -2.0399    0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4472    1.9896   -3.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5371   -1.5052    0.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1957    3.3282   -3.9584 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0388   -0.1522    2.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8623    3.0112   -3.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1280   -6.0474   -2.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6566   -5.0153   -1.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5426   -5.3721   -0.8745 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4063    1.1617   -3.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7436   -0.5613    1.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9032    3.8390   -3.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1275   -0.6870    1.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1139    1.6725   -3.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7179   -0.2728   -2.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8117   -6.2642   -1.8017 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6291   -4.5925   -0.5895 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5999    0.0961    2.8370 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5936    5.4911   -4.2077 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7151   -0.1544    2.0372 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8006    0.6780   -2.6015 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4510   -2.7750   -0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4576    1.6011   -3.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667   -1.8336    0.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0165    3.9619   -4.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1979    0.5838    3.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546    3.4109   -3.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6284   -6.6452   -2.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6379   -4.5626   -1.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5900   -5.2441   -0.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9692   -0.9405   -3.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6969   -0.5531   -3.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1972   -3.8307    1.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7410   -3.3557    0.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    3.2203   -0.6943    1.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5854   -1.2657   -4.7515 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1929   -0.1082    2.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1021   -1.9614   -5.8596 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668   -1.3954    1.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8416   -1.3695   -5.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9386   -2.9663    3.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6882   -3.3238    2.6995 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0295   -2.8227    1.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6968   -0.6219   -3.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662   -0.4587    2.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7302   -2.0133   -6.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5943   -1.9814    0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3250   -0.6738   -4.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567    0.1133   -2.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7688   -2.6553    2.0983 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7617   -3.2266    1.3385 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4012    0.2668    2.9975 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1344   -2.8702   -7.4749 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1818   -3.1364   -0.8579 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1953    0.1092   -3.0928 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2500   -0.4121    1.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6561   -1.2329   -4.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408    0.6205    3.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8061   -2.4577   -6.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4688   -1.6671    0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7718   -1.4116   -5.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2832   -2.9171    4.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7869   -3.6273    3.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3537   -2.6682    0.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3492    0.0393   -2.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9923    1.1754   -2.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0745   -4.1048   -0.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9635   -4.1300    0.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    3.2203   -0.6943    1.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7367    0.2995   -2.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1929   -0.1082    2.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9224    0.9741   -2.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668   -1.3954    1.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6529    2.7895   -1.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2492   -3.0598    0.6242 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1349   -3.2539   -0.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6112   -3.1493    1.9805 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5091    0.8699   -2.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662   -0.4587    2.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8805    2.2191   -1.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5943   -1.9814    0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4672    2.1149   -1.7480 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567    0.1133   -2.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9165   -2.9959    1.9542 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0935   -3.3096    0.7254 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4012    0.2668    2.9975 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.3437    3.0503   -1.4336 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1818   -3.1364   -0.8579 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9670    2.8525   -1.3178 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2500   -0.4121    1.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7803   -0.6693   -3.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408    0.6205    3.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8718    0.5173   -2.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4688   -1.6671    0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6220    3.7610   -0.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2741   -2.9630    0.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9987   -3.3535   -1.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9937   -3.1533    2.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5065    0.7745   -3.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4668   -0.6893   -3.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5943   -4.3110   -0.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2007   -3.8538    1.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    3.2203   -0.6943    1.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5854   -1.2657   -4.7515 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1929   -0.1082    2.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1021   -1.9614   -5.8596 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668   -1.3954    1.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8416   -1.3695   -5.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6664   -2.6940    2.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0290   -2.8222    1.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6865   -3.3236    2.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6968   -0.6219   -3.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662   -0.4587    2.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7302   -2.0133   -6.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5943   -1.9814    0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3250   -0.6738   -4.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567    0.1133   -2.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8253   -3.0078    3.2758 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7617   -3.2266    1.3385 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4012    0.2668    2.9975 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1344   -2.8702   -7.4749 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1818   -3.1364   -0.8579 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1953    0.1092   -3.0928 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2500   -0.4121    1.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6561   -1.2329   -4.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408    0.6205    3.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8061   -2.4577   -6.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4688   -1.6671    0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7718   -1.4116   -5.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6881   -2.3917    2.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3558   -2.6665    0.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7832   -3.6271    3.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3492    0.0393   -2.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9923    1.1754   -2.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0745   -4.1048   -0.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9635   -4.1300    0.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    1.6257   -2.0399    0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7997    0.7406   -1.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5371   -1.5052    0.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6431    1.3605   -0.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0388   -0.1522    2.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8197    2.7736    0.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2492   -3.0598    0.6242 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1349   -3.2539   -0.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6112   -3.1493    1.9805 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4662    1.1371   -1.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7436   -0.5613    1.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1532    2.3770    0.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1275   -0.6870    1.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9763    2.1536   -0.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5925    0.4471   -2.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9165   -2.9959    1.9542 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0935   -3.3096    0.7254 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5999    0.0961    2.8370 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.1937    3.1405    1.7927 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7151   -0.1544    2.0372 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3327    2.6719   -0.4682 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4510   -2.7750   -0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1919   -0.0492   -1.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667   -1.8336    0.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6797    1.0408   -0.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1979    0.5838    3.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4393    3.5671    1.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2741   -2.9630    0.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9987   -3.3535   -1.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9937   -3.1533    2.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9902    1.1719   -2.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1984   -0.1129   -2.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5943   -4.3110   -0.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2007   -3.8538    1.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    1.6257   -2.0399    0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7997    0.7406   -1.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5371   -1.5052    0.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6431    1.3605   -0.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0388   -0.1522    2.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8197    2.7736    0.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9656   -3.0035    1.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6125   -3.1500    1.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1346   -3.2549   -0.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4662    1.1371   -1.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7436   -0.5613    1.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1532    2.3770    0.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1275   -0.6870    1.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9763    2.1536   -0.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5925    0.4471   -2.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2841   -3.0694    0.4508 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0935   -3.3096    0.7254 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5999    0.0961    2.8370 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.1937    3.1405    1.7927 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7151   -0.1544    2.0372 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3327    2.6719   -0.4682 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4510   -2.7750   -0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1919   -0.0492   -1.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667   -1.8336    0.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6797    1.0408   -0.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1979    0.5838    3.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4393    3.5671    1.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7267   -2.8538    2.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9978   -3.1540    2.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9952   -3.3553   -1.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9902    1.1719   -2.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1984   -0.1129   -2.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5943   -4.3110   -0.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2007   -3.8538    1.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    3.2203   -0.6943    1.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5854   -1.2657   -4.7515 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1929   -0.1082    2.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1021   -1.9614   -5.8596 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668   -1.3954    1.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8416   -1.3695   -5.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5515   -5.6564   -2.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5836   -5.1205   -1.5499 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5903   -4.3867   -1.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6968   -0.6219   -3.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662   -0.4587    2.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7302   -2.0133   -6.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5943   -1.9814    0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3250   -0.6738   -4.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567    0.1133   -2.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7985   -5.1959   -2.0251 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2643   -4.3096   -0.6860 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4012    0.2668    2.9975 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1344   -2.8702   -7.4749 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1818   -3.1364   -0.8579 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1953    0.1092   -3.0928 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2500   -0.4121    1.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6561   -1.2329   -4.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408    0.6205    3.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8061   -2.4577   -6.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4688   -1.6671    0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7718   -1.4116   -5.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4137   -6.3504   -3.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5101   -5.2419   -1.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3518   -3.8354   -0.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3492    0.0393   -2.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9923    1.1754   -2.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9521   -4.1104    0.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5019   -3.2869    1.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    3.2203   -0.6943    1.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7367    0.2995   -2.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1929   -0.1082    2.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9224    0.9741   -2.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668   -1.3954    1.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6529    2.7895   -1.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9656   -3.0035    1.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6125   -3.1500    1.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1346   -3.2549   -0.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5091    0.8699   -2.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662   -0.4587    2.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5943   -1.9814    0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2500   -0.4121    1.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7803   -0.6693   -3.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408    0.6205    3.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4688   -1.6671    0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6220    3.7610   -0.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7267   -2.8538    2.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9978   -3.1540    2.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9952   -3.3553   -1.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5065    0.7745   -3.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5943   -4.3110   -0.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2007   -3.8538    1.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
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  4 13  1  0  0  0  0
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  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    3.2203   -0.6943    1.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5854   -1.2657   -4.7515 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1929   -0.1082    2.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1021   -1.9614   -5.8596 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668   -1.3954    1.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8416   -1.3695   -5.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6402   -5.2589   -2.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5893   -4.3882   -1.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5820   -5.1211   -1.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6968   -0.6219   -3.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662   -0.4587    2.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7302   -2.0133   -6.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5943   -1.9814    0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3250   -0.6738   -4.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567    0.1133   -2.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3874   -5.7114   -2.4042 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2643   -4.3096   -0.6860 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4012    0.2668    2.9975 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1344   -2.8702   -7.4749 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1818   -3.1364   -0.8579 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1953    0.1092   -3.0928 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2500   -0.4121    1.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6561   -1.2329   -4.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408    0.6205    3.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8061   -2.4577   -6.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4688   -1.6671    0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7718   -1.4116   -5.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5153   -5.5830   -2.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3528   -3.8388   -0.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5080   -5.2409   -1.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3492    0.0393   -2.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9923    1.1754   -2.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9521   -4.1104    0.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5019   -3.2869    1.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    3.2203   -0.6943    1.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4457    2.4174   -3.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1929   -0.1082    2.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5250    3.3132   -3.7191 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668   -1.3954    1.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1953    1.4614   -4.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3245   -6.2269   -1.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9627   -5.0095   -1.5081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5049   -5.7363    0.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2414    1.0435   -3.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662   -0.4587    2.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3997    2.8353   -4.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5943   -1.9814    0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1161    0.5655   -3.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567    0.1133   -2.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0420   -6.6738   -0.2755 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0707   -4.7079   -0.1797 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4012    0.2668    2.9975 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2629    3.9408   -5.0593 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1818   -3.1364   -0.8579 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8306   -1.1274   -4.1556 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2500   -0.4121    1.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3203    2.8003   -2.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408    0.6205    3.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6967    4.3811   -3.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4688   -1.6671    0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3175    1.0902   -5.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0541   -6.8043   -2.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3348   -4.3566   -2.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4592   -5.7467    1.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5057   -0.6938   -3.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1815    0.6498   -2.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6160   -3.5502    1.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7422   -3.5549    0.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    3.2203   -0.6943    1.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7997    0.7406   -1.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1929   -0.1082    2.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6431    1.3605   -0.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668   -1.3954    1.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8197    2.7736    0.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9572   -2.5933    1.5818 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5969   -2.3944    1.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1500   -4.0113    0.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4662    1.1371   -1.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662   -0.4587    2.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1532    2.3770    0.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5943   -1.9814    0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9763    2.1536   -0.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5925    0.4471   -2.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2951   -3.6010    0.7134 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0935   -3.3096    0.7254 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4012    0.2668    2.9975 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.1937    3.1405    1.7927 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1818   -3.1364   -0.8579 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3327    2.6719   -0.4682 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2500   -0.4121    1.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1919   -0.0492   -1.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408    0.6205    3.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6797    1.0408   -0.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4688   -1.6671    0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4393    3.5671    1.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7104   -2.0622    2.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9679   -1.7065    2.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0249   -4.8030   -0.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9902    1.1719   -2.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1984   -0.1129   -2.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5943   -4.3110   -0.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2007   -3.8538    1.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    3.2203   -0.6943    1.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4457    2.4174   -3.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1929   -0.1082    2.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5250    3.3132   -3.7191 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668   -1.3954    1.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1953    1.4614   -4.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2674   -6.4871   -1.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0712   -5.8255   -0.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1293   -4.5600   -1.8615 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2414    1.0435   -3.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662   -0.4587    2.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3997    2.8353   -4.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5943   -1.9814    0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1161    0.5655   -3.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567    0.1133   -2.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9269   -5.6940   -2.4948 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6291   -4.5925   -0.5895 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4012    0.2668    2.9975 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2629    3.9408   -5.0593 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1818   -3.1364   -0.8579 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8306   -1.1274   -4.1556 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2500   -0.4121    1.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3203    2.8003   -2.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408    0.6205    3.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6967    4.3811   -3.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4688   -1.6671    0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3175    1.0902   -5.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9674   -7.4942   -1.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6007   -6.1150    0.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6269   -3.6900   -2.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5057   -0.6938   -3.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1815    0.6498   -2.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1972   -3.8307    1.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7410   -3.3557    0.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    1.6257   -2.0399    0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5854   -1.2657   -4.7515 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5371   -1.5052    0.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1021   -1.9614   -5.8596 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0388   -0.1522    2.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8416   -1.3695   -5.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9812   -6.2409   -1.8477 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5439   -5.3719   -0.8759 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6579   -5.0140   -1.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6968   -0.6219   -3.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7436   -0.5613    1.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7302   -2.0133   -6.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1275   -0.6870    1.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3250   -0.6738   -4.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567    0.1133   -2.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2980   -6.0131   -2.1600 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6291   -4.5925   -0.5895 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5999    0.0961    2.8370 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1344   -2.8702   -7.4749 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7151   -0.1544    2.0372 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1953    0.1092   -3.0928 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4510   -2.7750   -0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6561   -1.2329   -4.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667   -1.8336    0.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8061   -2.4577   -6.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1979    0.5838    3.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7718   -1.4116   -5.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4147   -7.0190   -2.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5903   -5.2461   -0.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6385   -4.5588   -1.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3492    0.0393   -2.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9923    1.1754   -2.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1972   -3.8307    1.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7410   -3.3557    0.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    1.6257   -2.0399    0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5854   -1.2657   -4.7515 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5371   -1.5052    0.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1021   -1.9614   -5.8596 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0388   -0.1522    2.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8416   -1.3695   -5.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1280   -6.0474   -2.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6566   -5.0153   -1.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5426   -5.3721   -0.8745 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6968   -0.6219   -3.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7436   -0.5613    1.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7302   -2.0133   -6.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1275   -0.6870    1.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3250   -0.6738   -4.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567    0.1133   -2.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8117   -6.2642   -1.8017 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6291   -4.5925   -0.5895 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5999    0.0961    2.8370 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1344   -2.8702   -7.4749 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7151   -0.1544    2.0372 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1953    0.1092   -3.0928 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4510   -2.7750   -0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6561   -1.2329   -4.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667   -1.8336    0.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8061   -2.4577   -6.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1979    0.5838    3.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7718   -1.4116   -5.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6284   -6.6452   -2.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6379   -4.5626   -1.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5900   -5.2441   -0.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3492    0.0393   -2.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9923    1.1754   -2.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1972   -3.8307    1.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7410   -3.3557    0.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    1.6257   -2.0399    0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4457    2.4174   -3.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5371   -1.5052    0.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5250    3.3132   -3.7191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0388   -0.1522    2.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1953    1.4614   -4.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2785   -3.5016    0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1412   -3.3113    0.9316 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6558   -3.8987   -1.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2414    1.0435   -3.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7436   -0.5613    1.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3997    2.8353   -4.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1275   -0.6870    1.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1161    0.5655   -3.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567    0.1133   -2.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9695   -3.8668   -1.1037 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1098   -3.5689    0.0731 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5999    0.0961    2.8370 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2629    3.9408   -5.0593 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7151   -0.1544    2.0372 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8306   -1.1274   -4.1556 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4510   -2.7750   -0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3203    2.8003   -2.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667   -1.8336    0.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6967    4.3811   -3.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1979    0.5838    3.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3175    1.0902   -5.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3041   -3.3941    0.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9832   -3.0255    1.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0513   -4.1504   -1.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5057   -0.6938   -3.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1815    0.6498   -2.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1813   -4.3877   -0.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6126   -3.5745    1.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
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  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
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 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    1.6257   -2.0399    0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4457    2.4174   -3.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5371   -1.5052    0.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5250    3.3132   -3.7191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0388   -0.1522    2.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1953    1.4614   -4.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0156   -3.8198   -0.9392 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6569   -3.8976   -1.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1408   -3.3101    0.9330 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2414    1.0435   -3.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7436   -0.5613    1.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3997    2.8353   -4.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1275   -0.6870    1.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1161    0.5655   -3.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567    0.1133   -2.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3103   -3.4539    0.3503 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1098   -3.5689    0.0731 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5999    0.0961    2.8370 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2629    3.9408   -5.0593 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7151   -0.1544    2.0372 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8306   -1.1274   -4.1556 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4510   -2.7750   -0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3203    2.8003   -2.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667   -1.8336    0.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6967    4.3811   -3.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1979    0.5838    3.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3175    1.0902   -5.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7966   -4.0087   -1.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0553   -4.1492   -1.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9795   -3.0240    1.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5057   -0.6938   -3.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1815    0.6498   -2.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1813   -4.3877   -0.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6126   -3.5745    1.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    1.6257   -2.0399    0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4472    1.9896   -3.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5371   -1.5052    0.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1957    3.3282   -3.9584 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0388   -0.1522    2.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8623    3.0112   -3.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9656   -3.0035    1.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6125   -3.1500    1.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1346   -3.2549   -0.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4063    1.1617   -3.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7436   -0.5613    1.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9032    3.8390   -3.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1275   -0.6870    1.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1139    1.6725   -3.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7179   -0.2728   -2.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2841   -3.0694    0.4508 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0935   -3.3096    0.7254 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5999    0.0961    2.8370 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5936    5.4911   -4.2077 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7151   -0.1544    2.0372 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8006    0.6780   -2.6015 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4510   -2.7750   -0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4576    1.6011   -3.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667   -1.8336    0.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0165    3.9619   -4.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1979    0.5838    3.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546    3.4109   -3.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7267   -2.8538    2.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9978   -3.1540    2.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9952   -3.3553   -1.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9692   -0.9405   -3.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6969   -0.5531   -3.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5943   -4.3110   -0.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2007   -3.8538    1.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    1.6257   -2.0399    0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4472    1.9896   -3.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5371   -1.5052    0.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1957    3.3282   -3.9584 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0388   -0.1522    2.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8623    3.0112   -3.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2492   -3.0598    0.6242 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1349   -3.2539   -0.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6112   -3.1493    1.9805 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4063    1.1617   -3.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7436   -0.5613    1.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9032    3.8390   -3.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1275   -0.6870    1.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1139    1.6725   -3.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7179   -0.2728   -2.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9165   -2.9959    1.9542 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0935   -3.3096    0.7254 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5999    0.0961    2.8370 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5936    5.4911   -4.2077 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7151   -0.1544    2.0372 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8006    0.6780   -2.6015 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4510   -2.7750   -0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4576    1.6011   -3.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667   -1.8336    0.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0165    3.9619   -4.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1979    0.5838    3.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546    3.4109   -3.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2741   -2.9630    0.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9987   -3.3535   -1.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9937   -3.1533    2.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9692   -0.9405   -3.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6969   -0.5531   -3.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5943   -4.3110   -0.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2007   -3.8538    1.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    3.2203   -0.6943    1.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8269    1.4337   -4.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1929   -0.1082    2.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1101    2.5812   -4.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668   -1.3954    1.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7383    3.5944   -2.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2331   -3.1412   -0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0576   -2.6474    0.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7396   -4.5632   -0.6227 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4994    1.3664   -3.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662   -0.4587    2.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0658    3.6616   -3.7141 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5943   -1.9814    0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4551    2.4467   -2.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567    0.1133   -2.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0284   -4.3338   -0.7431 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1098   -3.5689    0.0731 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4012    0.2668    2.9975 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1828    5.0780   -4.1334 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1818   -3.1364   -0.8579 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2735    2.3993   -0.6358 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2500   -0.4121    1.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8534    0.5967   -4.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408    0.6205    3.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5914    2.6200   -5.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4688   -1.6671    0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7022    4.4376   -1.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2165   -2.6985   -0.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8230   -1.7537    0.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2118   -5.4221   -1.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1726   -0.6188   -3.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200    0.3304   -2.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1813   -4.3877   -0.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6126   -3.5745    1.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    3.2203   -0.6943    1.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7997    0.7406   -1.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1929   -0.1082    2.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6431    1.3605   -0.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668   -1.3954    1.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8197    2.7736    0.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2577   -3.4700    0.8267 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1505   -4.0095    0.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5958   -2.3929    1.6066 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4662    1.1371   -1.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662   -0.4587    2.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1532    2.3770    0.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5943   -1.9814    0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9763    2.1536   -0.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5925    0.4471   -2.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9056   -2.4643    1.6917 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0935   -3.3096    0.7254 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4012    0.2668    2.9975 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.1937    3.1405    1.7927 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1818   -3.1364   -0.8579 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3327    2.6719   -0.4682 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2500   -0.4121    1.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1919   -0.0492   -1.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408    0.6205    3.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6797    1.0408   -0.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4688   -1.6671    0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4393    3.5671    1.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2905   -3.7547    0.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0286   -4.8011   -0.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9640   -1.7056    2.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9902    1.1719   -2.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1984   -0.1129   -2.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5943   -4.3110   -0.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2007   -3.8538    1.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    3.2203   -0.6943    1.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8269    1.4337   -4.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1929   -0.1082    2.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1101    2.5812   -4.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668   -1.3954    1.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7383    3.5944   -2.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0610   -4.1802   -0.6611 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7405   -4.5615   -0.6227 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0569   -2.6457    0.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4994    1.3664   -3.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662   -0.4587    2.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0658    3.6616   -3.7141 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5943   -1.9814    0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4551    2.4467   -2.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567    0.1133   -2.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2514   -2.9869   -0.0103 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1098   -3.5689    0.0731 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4012    0.2668    2.9975 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1828    5.0780   -4.1334 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1818   -3.1364   -0.8579 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2735    2.3993   -0.6358 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2500   -0.4121    1.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8534    0.5967   -4.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408    0.6205    3.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5914    2.6200   -5.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4688   -1.6671    0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7022    4.4376   -1.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8843   -4.7042   -1.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2155   -5.4210   -1.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8191   -1.7523    0.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1726   -0.6188   -3.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200    0.3304   -2.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1813   -4.3877   -0.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6126   -3.5745    1.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    1.6257   -2.0399    0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7739    0.7771   -4.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5371   -1.5052    0.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8280    1.6179   -5.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0388   -0.1522    2.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8171    2.9917   -3.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2785   -3.5016    0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1412   -3.3113    0.9316 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6558   -3.8987   -1.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2414    1.0435   -3.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7436   -0.5613    1.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3496    2.7253   -4.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1275   -0.6870    1.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7630    2.1508   -2.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567    0.1133   -2.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9695   -3.8668   -1.1037 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1098   -3.5689    0.0731 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5999    0.0961    2.8370 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1839    3.7635   -5.2014 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7151   -0.1544    2.0372 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3171    2.5114   -1.0090 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4510   -2.7750   -0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1387   -0.0842   -5.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667   -1.8336    0.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4731    1.3986   -6.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1979    0.5838    3.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4424    3.8554   -2.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3041   -3.3941    0.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9832   -3.0255    1.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0513   -4.1504   -1.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5057   -0.6938   -3.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1815    0.6498   -2.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1813   -4.3877   -0.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6126   -3.5745    1.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    1.6257   -2.0399    0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9071    1.5425   -4.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5371   -1.5052    0.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1556    2.4695   -5.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0388   -0.1522    2.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1258    3.2305   -2.9938 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9812   -6.2409   -1.8477 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5439   -5.3719   -0.8759 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6579   -5.0140   -1.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7680    1.4594   -2.9350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7436   -0.5613    1.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2649    3.3135   -4.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1275   -0.6870    1.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8774    2.3035   -2.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5925    0.4471   -2.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2980   -6.0131   -2.1600 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6291   -4.5925   -0.5895 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5999    0.0961    2.8370 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3392    4.4583   -5.2703 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7151   -0.1544    2.0372 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6773    2.2286   -0.5587 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4510   -2.7750   -0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5969    0.8881   -4.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667   -1.8336    0.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2748    2.5236   -6.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1979    0.5838    3.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4301    3.8891   -2.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4147   -7.0190   -2.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5903   -5.2461   -0.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6385   -4.5588   -1.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2270   -0.1203   -2.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2443    0.9375   -1.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1972   -3.8307    1.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7410   -3.3557    0.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    3.2203   -0.6943    1.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4472    1.9896   -3.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1929   -0.1082    2.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1957    3.3282   -3.9584 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668   -1.3954    1.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8623    3.0112   -3.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5515   -5.6564   -2.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5836   -5.1205   -1.5499 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5903   -4.3867   -1.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4063    1.1617   -3.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662   -0.4587    2.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9032    3.8390   -3.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5943   -1.9814    0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1139    1.6725   -3.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7179   -0.2728   -2.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7985   -5.1959   -2.0251 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2643   -4.3096   -0.6860 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4012    0.2668    2.9975 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5936    5.4911   -4.2077 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1818   -3.1364   -0.8579 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8006    0.6780   -2.6015 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2500   -0.4121    1.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4576    1.6011   -3.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408    0.6205    3.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0165    3.9619   -4.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4688   -1.6671    0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546    3.4109   -3.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4137   -6.3504   -3.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5101   -5.2419   -1.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3518   -3.8354   -0.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9692   -0.9405   -3.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6969   -0.5531   -3.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9521   -4.1104    0.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5019   -3.2869    1.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    1.6257   -2.0399    0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7739    0.7771   -4.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5371   -1.5052    0.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8280    1.6179   -5.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0388   -0.1522    2.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8171    2.9917   -3.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0156   -3.8198   -0.9392 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6569   -3.8976   -1.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1408   -3.3101    0.9330 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2414    1.0435   -3.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7436   -0.5613    1.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3496    2.7253   -4.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1275   -0.6870    1.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7630    2.1508   -2.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567    0.1133   -2.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3103   -3.4539    0.3503 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1098   -3.5689    0.0731 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5999    0.0961    2.8370 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1839    3.7635   -5.2014 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7151   -0.1544    2.0372 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3171    2.5114   -1.0090 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4510   -2.7750   -0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1387   -0.0842   -5.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667   -1.8336    0.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4731    1.3986   -6.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1979    0.5838    3.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4424    3.8554   -2.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7966   -4.0087   -1.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0553   -4.1492   -1.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9795   -3.0240    1.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5057   -0.6938   -3.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1815    0.6498   -2.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1813   -4.3877   -0.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6126   -3.5745    1.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    1.6257   -2.0399    0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9071    1.5425   -4.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5371   -1.5052    0.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1556    2.4695   -5.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0388   -0.1522    2.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1258    3.2305   -2.9938 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1280   -6.0474   -2.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6566   -5.0153   -1.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5426   -5.3721   -0.8745 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7680    1.4594   -2.9350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7436   -0.5613    1.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2649    3.3135   -4.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1275   -0.6870    1.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8774    2.3035   -2.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5925    0.4471   -2.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8117   -6.2642   -1.8017 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6291   -4.5925   -0.5895 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5999    0.0961    2.8370 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3392    4.4583   -5.2703 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7151   -0.1544    2.0372 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6773    2.2286   -0.5587 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4510   -2.7750   -0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5969    0.8881   -4.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667   -1.8336    0.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2748    2.5236   -6.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1979    0.5838    3.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4301    3.8891   -2.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6284   -6.6452   -2.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6379   -4.5626   -1.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5900   -5.2441   -0.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2270   -0.1203   -2.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2443    0.9375   -1.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1972   -3.8307    1.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7410   -3.3557    0.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    3.2203   -0.6943    1.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4472    1.9896   -3.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1929   -0.1082    2.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1957    3.3282   -3.9584 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668   -1.3954    1.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8623    3.0112   -3.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6402   -5.2589   -2.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5893   -4.3882   -1.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5820   -5.1211   -1.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4063    1.1617   -3.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662   -0.4587    2.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9032    3.8390   -3.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5943   -1.9814    0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1139    1.6725   -3.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7179   -0.2728   -2.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3874   -5.7114   -2.4042 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2643   -4.3096   -0.6860 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4012    0.2668    2.9975 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5936    5.4911   -4.2077 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1818   -3.1364   -0.8579 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8006    0.6780   -2.6015 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2500   -0.4121    1.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4576    1.6011   -3.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408    0.6205    3.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0165    3.9619   -4.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4688   -1.6671    0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546    3.4109   -3.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5153   -5.5830   -2.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3528   -3.8388   -0.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5080   -5.2409   -1.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9692   -0.9405   -3.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6969   -0.5531   -3.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9521   -4.1104    0.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5019   -3.2869    1.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    3.2203   -0.6943    1.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8269    1.4337   -4.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1929   -0.1082    2.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1101    2.5812   -4.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668   -1.3954    1.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7383    3.5944   -2.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0756   -6.6213   -0.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5042   -5.7361    0.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9627   -5.0079   -1.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4994    1.3664   -3.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662   -0.4587    2.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0658    3.6616   -3.7141 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5943   -1.9814    0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4551    2.4467   -2.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567    0.1133   -2.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3642   -6.1623   -1.7021 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0707   -4.7079   -0.1797 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4012    0.2668    2.9975 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1828    5.0780   -4.1334 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1818   -3.1364   -0.8579 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2735    2.3993   -0.6358 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2500   -0.4121    1.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8534    0.5967   -4.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408    0.6205    3.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5914    2.6200   -5.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4688   -1.6671    0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7022    4.4376   -1.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5739   -7.5658   -0.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4567   -5.7491    1.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3356   -4.3526   -2.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1726   -0.6188   -3.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200    0.3304   -2.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6160   -3.5502    1.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7422   -3.5549    0.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    3.2203   -0.6943    1.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8269    1.4337   -4.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1929   -0.1082    2.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1101    2.5812   -4.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668   -1.3954    1.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7383    3.5944   -2.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8418   -5.8011   -2.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1292   -4.5618   -1.8607 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0712   -5.8260   -0.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4994    1.3664   -3.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662   -0.4587    2.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0658    3.6616   -3.7141 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5943   -1.9814    0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4551    2.4467   -2.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567    0.1133   -2.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829   -6.5833   -1.4669 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6291   -4.5925   -0.5895 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4012    0.2668    2.9975 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1828    5.0780   -4.1334 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1818   -3.1364   -0.8579 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2735    2.3993   -0.6358 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2500   -0.4121    1.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8534    0.5967   -4.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408    0.6205    3.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5914    2.6200   -5.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4688   -1.6671    0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7022    4.4376   -1.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0758   -6.1700   -3.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6275   -3.6938   -2.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6015   -6.1129    0.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1726   -0.6188   -3.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200    0.3304   -2.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1972   -3.8307    1.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7410   -3.3557    0.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
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 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
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 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    1.6257   -2.0399    0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4472    1.9896   -3.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5371   -1.5052    0.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1957    3.3282   -3.9584 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0388   -0.1522    2.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8623    3.0112   -3.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3245   -6.2269   -1.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9627   -5.0095   -1.5081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5049   -5.7363    0.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4063    1.1617   -3.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7436   -0.5613    1.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9032    3.8390   -3.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1275   -0.6870    1.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0420   -6.6738   -0.2755 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0707   -4.7079   -0.1797 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5999    0.0961    2.8370 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5936    5.4911   -4.2077 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7151   -0.1544    2.0372 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8006    0.6780   -2.6015 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4510   -2.7750   -0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4576    1.6011   -3.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667   -1.8336    0.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1979    0.5838    3.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546    3.4109   -3.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0541   -6.8043   -2.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4592   -5.7467    1.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
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  7 33  1  0  0  0  0
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  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    1.6257   -2.0399    0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4457    2.4174   -3.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5371   -1.5052    0.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5250    3.3132   -3.7191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0388   -0.1522    2.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1953    1.4614   -4.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6664   -2.6940    2.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0290   -2.8222    1.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6865   -3.3236    2.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2414    1.0435   -3.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7436   -0.5613    1.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3997    2.8353   -4.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1275   -0.6870    1.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1161    0.5655   -3.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567    0.1133   -2.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8253   -3.0078    3.2758 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7617   -3.2266    1.3385 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5999    0.0961    2.8370 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2629    3.9408   -5.0593 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7151   -0.1544    2.0372 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8306   -1.1274   -4.1556 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4510   -2.7750   -0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3203    2.8003   -2.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667   -1.8336    0.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6967    4.3811   -3.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1979    0.5838    3.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3175    1.0902   -5.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6881   -2.3917    2.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3558   -2.6665    0.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7832   -3.6271    3.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5057   -0.6938   -3.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1815    0.6498   -2.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0745   -4.1048   -0.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9635   -4.1300    0.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    1.6257   -2.0399    0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4472    1.9896   -3.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5371   -1.5052    0.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1957    3.3282   -3.9584 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0388   -0.1522    2.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8623    3.0112   -3.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0756   -6.6213   -0.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5042   -5.7361    0.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9627   -5.0079   -1.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4063    1.1617   -3.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7436   -0.5613    1.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9032    3.8390   -3.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1275   -0.6870    1.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1139    1.6725   -3.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7179   -0.2728   -2.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3642   -6.1623   -1.7021 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0707   -4.7079   -0.1797 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5999    0.0961    2.8370 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5936    5.4911   -4.2077 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7151   -0.1544    2.0372 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8006    0.6780   -2.6015 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4510   -2.7750   -0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4576    1.6011   -3.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667   -1.8336    0.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0165    3.9619   -4.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1979    0.5838    3.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546    3.4109   -3.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5739   -7.5658   -0.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4567   -5.7491    1.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3356   -4.3526   -2.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9692   -0.9405   -3.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6969   -0.5531   -3.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6160   -3.5502    1.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7422   -3.5549    0.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    1.6257   -2.0399    0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7367    0.2995   -2.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5371   -1.5052    0.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9224    0.9741   -2.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0388   -0.1522    2.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6529    2.7895   -1.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3245   -6.2269   -1.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9627   -5.0095   -1.5081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5049   -5.7363    0.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5091    0.8699   -2.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7436   -0.5613    1.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8805    2.2191   -1.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1275   -0.6870    1.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4672    2.1149   -1.7480 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567    0.1133   -2.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0420   -6.6738   -0.2755 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0707   -4.7079   -0.1797 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5999    0.0961    2.8370 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.3437    3.0503   -1.4336 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7151   -0.1544    2.0372 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9670    2.8525   -1.3178 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4510   -2.7750   -0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7803   -0.6693   -3.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667   -1.8336    0.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8718    0.5173   -2.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1979    0.5838    3.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6220    3.7610   -0.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0541   -6.8043   -2.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3348   -4.3566   -2.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4592   -5.7467    1.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5065    0.7745   -3.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4668   -0.6893   -3.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6160   -3.5502    1.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7422   -3.5549    0.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    1.6257   -2.0399    0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7367    0.2995   -2.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5371   -1.5052    0.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9224    0.9741   -2.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0388   -0.1522    2.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6529    2.7895   -1.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0756   -6.6213   -0.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5042   -5.7361    0.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9627   -5.0079   -1.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5091    0.8699   -2.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7436   -0.5613    1.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8805    2.2191   -1.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1275   -0.6870    1.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4672    2.1149   -1.7480 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567    0.1133   -2.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3642   -6.1623   -1.7021 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0707   -4.7079   -0.1797 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5999    0.0961    2.8370 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.3437    3.0503   -1.4336 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7151   -0.1544    2.0372 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9670    2.8525   -1.3178 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4510   -2.7750   -0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7803   -0.6693   -3.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667   -1.8336    0.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8718    0.5173   -2.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1979    0.5838    3.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6220    3.7610   -0.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5739   -7.5658   -0.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4567   -5.7491    1.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3356   -4.3526   -2.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5065    0.7745   -3.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4668   -0.6893   -3.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6160   -3.5502    1.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7422   -3.5549    0.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    1.6257   -2.0399    0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7739    0.7771   -4.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5371   -1.5052    0.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8280    1.6179   -5.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0388   -0.1522    2.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8171    2.9917   -3.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6664   -2.6940    2.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0290   -2.8222    1.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6865   -3.3236    2.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2414    1.0435   -3.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7436   -0.5613    1.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3496    2.7253   -4.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1275   -0.6870    1.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7630    2.1508   -2.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567    0.1133   -2.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8253   -3.0078    3.2758 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7617   -3.2266    1.3385 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5999    0.0961    2.8370 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1839    3.7635   -5.2014 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7151   -0.1544    2.0372 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3171    2.5114   -1.0090 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4510   -2.7750   -0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1387   -0.0842   -5.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667   -1.8336    0.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4731    1.3986   -6.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1979    0.5838    3.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4424    3.8554   -2.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6881   -2.3917    2.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3558   -2.6665    0.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7832   -3.6271    3.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5057   -0.6938   -3.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1815    0.6498   -2.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0745   -4.1048   -0.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9635   -4.1300    0.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    1.6257   -2.0399    0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4457    2.4174   -3.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5371   -1.5052    0.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5250    3.3132   -3.7191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0388   -0.1522    2.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1953    1.4614   -4.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9386   -2.9663    3.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6882   -3.3238    2.6995 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0295   -2.8227    1.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2414    1.0435   -3.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7436   -0.5613    1.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3997    2.8353   -4.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1275   -0.6870    1.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1161    0.5655   -3.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567    0.1133   -2.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7688   -2.6553    2.0983 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7617   -3.2266    1.3385 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5999    0.0961    2.8370 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2629    3.9408   -5.0593 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7151   -0.1544    2.0372 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8306   -1.1274   -4.1556 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4510   -2.7750   -0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3203    2.8003   -2.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667   -1.8336    0.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6967    4.3811   -3.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1979    0.5838    3.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3175    1.0902   -5.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2832   -2.9171    4.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7869   -3.6273    3.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3537   -2.6682    0.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5057   -0.6938   -3.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1815    0.6498   -2.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0745   -4.1048   -0.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9635   -4.1300    0.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    3.2203   -0.6943    1.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7739    0.7771   -4.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1929   -0.1082    2.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8280    1.6179   -5.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668   -1.3954    1.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8171    2.9917   -3.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4726   -3.4001    3.9033 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6161   -3.7862    2.8993 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3688   -2.7181    2.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2414    1.0435   -3.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662   -0.4587    2.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3496    2.7253   -4.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5943   -1.9814    0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7630    2.1508   -2.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567    0.1133   -2.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5615   -2.7354    3.3974 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2034   -3.3420    1.7483 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4012    0.2668    2.9975 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1839    3.7635   -5.2014 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1818   -3.1364   -0.8579 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3171    2.5114   -1.0090 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2500   -0.4121    1.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1387   -0.0842   -5.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408    0.6205    3.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4731    1.3986   -6.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4688   -1.6671    0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4424    3.8554   -2.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3604   -3.5669    4.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6751   -4.3184    2.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0307   -2.2734    1.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5057   -0.6938   -3.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1815    0.6498   -2.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4933   -3.8242   -0.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9647   -4.3292    0.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    3.2203   -0.6943    1.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7739    0.7771   -4.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1929   -0.1082    2.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8280    1.6179   -5.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668   -1.3954    1.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8171    2.9917   -3.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4233   -2.8202    3.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3675   -2.7181    2.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6142   -3.7864    2.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2414    1.0435   -3.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662   -0.4587    2.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3496    2.7253   -4.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5943   -1.9814    0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7630    2.1508   -2.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567    0.1133   -2.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3290   -3.4865    3.9608 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2034   -3.3420    1.7483 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4012    0.2668    2.9975 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1839    3.7635   -5.2014 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1818   -3.1364   -0.8579 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3171    2.5114   -1.0090 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2500   -0.4121    1.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1387   -0.0842   -5.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408    0.6205    3.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4731    1.3986   -6.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4688   -1.6671    0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4424    3.8554   -2.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1957   -2.4478    4.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0309   -2.2723    1.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6725   -4.3182    2.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5057   -0.6938   -3.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1815    0.6498   -2.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4933   -3.8242   -0.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9647   -4.3292    0.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    1.6257   -2.0399    0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    1.2445   -3.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5371   -1.5052    0.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4801    2.3869   -3.8835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0388   -0.1522    2.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3117    3.7731   -3.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9812   -6.2409   -1.8477 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5439   -5.3719   -0.8759 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6579   -5.0140   -1.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4994    1.3664   -3.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7436   -0.5613    1.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0280    3.6512   -3.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1275   -0.6870    1.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0473    2.6307   -2.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567    0.1133   -2.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2980   -6.0131   -2.1600 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6291   -4.5925   -0.5895 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5999    0.0961    2.8370 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1208    5.0604   -4.0574 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7151   -0.1544    2.0372 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.6318    2.8207   -2.1612 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4510   -2.7750   -0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7787    0.2641   -3.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667   -1.8336    0.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4813    2.2769   -4.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1979    0.5838    3.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7374    4.7599   -2.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4147   -7.0190   -2.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5903   -5.2461   -0.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6385   -4.5588   -1.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1726   -0.6188   -3.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200    0.3304   -2.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1972   -3.8307    1.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7410   -3.3557    0.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    1.6257   -2.0399    0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    1.2445   -3.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5371   -1.5052    0.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4801    2.3869   -3.8835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0388   -0.1522    2.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3117    3.7731   -3.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1280   -6.0474   -2.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6566   -5.0153   -1.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5426   -5.3721   -0.8745 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4994    1.3664   -3.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7436   -0.5613    1.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0280    3.6512   -3.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1275   -0.6870    1.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0473    2.6307   -2.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567    0.1133   -2.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8117   -6.2642   -1.8017 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6291   -4.5925   -0.5895 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5999    0.0961    2.8370 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1208    5.0604   -4.0574 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7151   -0.1544    2.0372 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.6318    2.8207   -2.1612 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4510   -2.7750   -0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7787    0.2641   -3.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667   -1.8336    0.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4813    2.2769   -4.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1979    0.5838    3.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7374    4.7599   -2.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6284   -6.6452   -2.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6379   -4.5626   -1.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5900   -5.2441   -0.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1726   -0.6188   -3.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200    0.3304   -2.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1972   -3.8307    1.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7410   -3.3557    0.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    3.2203   -0.6943    1.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    1.2445   -3.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1929   -0.1082    2.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4801    2.3869   -3.8835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668   -1.3954    1.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3117    3.7731   -3.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9386   -2.9663    3.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6882   -3.3238    2.6995 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0295   -2.8227    1.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4994    1.3664   -3.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662   -0.4587    2.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0280    3.6512   -3.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5943   -1.9814    0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0473    2.6307   -2.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567    0.1133   -2.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7688   -2.6553    2.0983 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7617   -3.2266    1.3385 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4012    0.2668    2.9975 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1208    5.0604   -4.0574 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1818   -3.1364   -0.8579 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.6318    2.8207   -2.1612 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2500   -0.4121    1.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7787    0.2641   -3.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408    0.6205    3.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4813    2.2769   -4.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4688   -1.6671    0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7374    4.7599   -2.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2832   -2.9171    4.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7869   -3.6273    3.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3537   -2.6682    0.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1726   -0.6188   -3.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200    0.3304   -2.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0745   -4.1048   -0.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9635   -4.1300    0.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    3.2203   -0.6943    1.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    1.2445   -3.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1929   -0.1082    2.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4801    2.3869   -3.8835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668   -1.3954    1.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3117    3.7731   -3.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6664   -2.6940    2.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0290   -2.8222    1.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6865   -3.3236    2.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4994    1.3664   -3.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662   -0.4587    2.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0280    3.6512   -3.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5943   -1.9814    0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0473    2.6307   -2.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567    0.1133   -2.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8253   -3.0078    3.2758 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7617   -3.2266    1.3385 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4012    0.2668    2.9975 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1208    5.0604   -4.0574 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1818   -3.1364   -0.8579 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.6318    2.8207   -2.1612 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2500   -0.4121    1.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7787    0.2641   -3.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408    0.6205    3.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4813    2.2769   -4.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4688   -1.6671    0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7374    4.7599   -2.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6881   -2.3917    2.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3558   -2.6665    0.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7832   -3.6271    3.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1726   -0.6188   -3.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200    0.3304   -2.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0745   -4.1048   -0.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9635   -4.1300    0.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    1.6257   -2.0399    0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7739    0.7771   -4.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5371   -1.5052    0.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8280    1.6179   -5.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0388   -0.1522    2.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8171    2.9917   -3.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9386   -2.9663    3.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6882   -3.3238    2.6995 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0295   -2.8227    1.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2414    1.0435   -3.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7436   -0.5613    1.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3496    2.7253   -4.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1275   -0.6870    1.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7630    2.1508   -2.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567    0.1133   -2.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7688   -2.6553    2.0983 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7617   -3.2266    1.3385 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5999    0.0961    2.8370 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1839    3.7635   -5.2014 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7151   -0.1544    2.0372 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3171    2.5114   -1.0090 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4510   -2.7750   -0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1387   -0.0842   -5.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667   -1.8336    0.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4731    1.3986   -6.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1979    0.5838    3.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4424    3.8554   -2.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2832   -2.9171    4.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7869   -3.6273    3.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3537   -2.6682    0.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5057   -0.6938   -3.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1815    0.6498   -2.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0745   -4.1048   -0.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9635   -4.1300    0.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    3.2203   -0.6943    1.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8453    2.5209   -2.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1929   -0.1082    2.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5248    3.8772   -2.5605 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668   -1.3954    1.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2551    3.3150   -3.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3245   -6.2269   -1.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9627   -5.0095   -1.5081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5049   -5.7363    0.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8708    1.5616   -2.7781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662   -0.4587    2.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2297    4.2742   -2.8932 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5943   -1.9814    0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5757    1.9587   -3.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567    0.1133   -2.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0420   -6.6738   -0.2755 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0707   -4.7079   -0.1797 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4012    0.2668    2.9975 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8341    5.9477   -2.9625 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1818   -3.1364   -0.8579 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3440    0.8005   -3.4591 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2500   -0.4121    1.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8580    2.2222   -2.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408    0.6205    3.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2941    4.6136   -2.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4688   -1.6671    0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2456    3.6264   -3.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0541   -6.8043   -2.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3348   -4.3566   -2.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4592   -5.7467    1.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8658   -0.4385   -3.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3463    0.0022   -2.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6160   -3.5502    1.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7422   -3.5549    0.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    3.2203   -0.6943    1.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8453    2.5209   -2.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1929   -0.1082    2.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5248    3.8772   -2.5605 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668   -1.3954    1.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2551    3.3150   -3.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2674   -6.4871   -1.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0712   -5.8255   -0.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1293   -4.5600   -1.8615 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8708    1.5616   -2.7781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662   -0.4587    2.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2297    4.2742   -2.8932 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5943   -1.9814    0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5757    1.9587   -3.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567    0.1133   -2.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9269   -5.6940   -2.4948 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6291   -4.5925   -0.5895 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4012    0.2668    2.9975 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8341    5.9477   -2.9625 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1818   -3.1364   -0.8579 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3440    0.8005   -3.4591 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2500   -0.4121    1.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8580    2.2222   -2.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408    0.6205    3.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2941    4.6136   -2.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4688   -1.6671    0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2456    3.6264   -3.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9674   -7.4942   -1.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6007   -6.1150    0.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6269   -3.6900   -2.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8658   -0.4385   -3.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3463    0.0022   -2.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1972   -3.8307    1.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7410   -3.3557    0.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    3.2203   -0.6943    1.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5854   -1.2657   -4.7515 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1929   -0.1082    2.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1021   -1.9614   -5.8596 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668   -1.3954    1.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8416   -1.3695   -5.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8418   -5.8011   -2.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1292   -4.5618   -1.8607 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0712   -5.8260   -0.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6968   -0.6219   -3.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662   -0.4587    2.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7302   -2.0133   -6.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5943   -1.9814    0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3250   -0.6738   -4.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567    0.1133   -2.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829   -6.5833   -1.4669 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6291   -4.5925   -0.5895 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4012    0.2668    2.9975 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1344   -2.8702   -7.4749 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1818   -3.1364   -0.8579 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1953    0.1092   -3.0928 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2500   -0.4121    1.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6561   -1.2329   -4.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408    0.6205    3.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8061   -2.4577   -6.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4688   -1.6671    0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7718   -1.4116   -5.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0758   -6.1700   -3.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6275   -3.6938   -2.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6015   -6.1129    0.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3492    0.0393   -2.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9923    1.1754   -2.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1972   -3.8307    1.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7410   -3.3557    0.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    1.6257   -2.0399    0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6801    2.7504   -2.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5371   -1.5052    0.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9251    3.7193   -3.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0388   -0.1522    2.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3455    2.1062   -4.7776 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9812   -6.2409   -1.8477 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5439   -5.3719   -0.8759 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6579   -5.0140   -1.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7680    1.4594   -2.9350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7436   -0.5613    1.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2577    3.3972   -4.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1275   -0.6870    1.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1006    1.1373   -4.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5925    0.4471   -2.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2980   -6.0131   -2.1600 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6291   -4.5925   -0.5895 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5999    0.0961    2.8370 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3248    4.5923   -5.0709 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7151   -0.1544    2.0372 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1873   -0.4490   -4.7921 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4510   -2.7750   -0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1978    3.0123   -1.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667   -1.8336    0.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8650    4.7210   -2.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1979    0.5838    3.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8250    1.8567   -5.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4147   -7.0190   -2.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5903   -5.2461   -0.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6385   -4.5588   -1.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2270   -0.1203   -2.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2443    0.9375   -1.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1972   -3.8307    1.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7410   -3.3557    0.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    1.6257   -2.0399    0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5854   -1.2657   -4.7515 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5371   -1.5052    0.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1021   -1.9614   -5.8596 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0388   -0.1522    2.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8416   -1.3695   -5.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3245   -6.2269   -1.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9627   -5.0095   -1.5081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5049   -5.7363    0.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6968   -0.6219   -3.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7436   -0.5613    1.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7302   -2.0133   -6.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1275   -0.6870    1.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3250   -0.6738   -4.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567    0.1133   -2.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0420   -6.6738   -0.2755 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0707   -4.7079   -0.1797 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5999    0.0961    2.8370 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1344   -2.8702   -7.4749 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7151   -0.1544    2.0372 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1953    0.1092   -3.0928 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4510   -2.7750   -0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6561   -1.2329   -4.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667   -1.8336    0.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8061   -2.4577   -6.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1979    0.5838    3.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7718   -1.4116   -5.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0541   -6.8043   -2.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3348   -4.3566   -2.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4592   -5.7467    1.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3492    0.0393   -2.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9923    1.1754   -2.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6160   -3.5502    1.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7422   -3.5549    0.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    1.6257   -2.0399    0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    1.2445   -3.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5371   -1.5052    0.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4801    2.3869   -3.8835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0388   -0.1522    2.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3117    3.7731   -3.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9656   -3.0035    1.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6125   -3.1500    1.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1346   -3.2549   -0.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4994    1.3664   -3.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7436   -0.5613    1.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0280    3.6512   -3.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1275   -0.6870    1.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0473    2.6307   -2.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567    0.1133   -2.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2841   -3.0694    0.4508 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0935   -3.3096    0.7254 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5999    0.0961    2.8370 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1208    5.0604   -4.0574 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7151   -0.1544    2.0372 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.6318    2.8207   -2.1612 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4510   -2.7750   -0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7787    0.2641   -3.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667   -1.8336    0.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4813    2.2769   -4.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1979    0.5838    3.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7374    4.7599   -2.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7267   -2.8538    2.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9978   -3.1540    2.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9952   -3.3553   -1.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1726   -0.6188   -3.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200    0.3304   -2.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5943   -4.3110   -0.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2007   -3.8538    1.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    1.6257   -2.0399    0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6801    2.7504   -2.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5371   -1.5052    0.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9251    3.7193   -3.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0388   -0.1522    2.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3455    2.1062   -4.7776 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1280   -6.0474   -2.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6566   -5.0153   -1.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5426   -5.3721   -0.8745 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7680    1.4594   -2.9350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7436   -0.5613    1.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2577    3.3972   -4.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1275   -0.6870    1.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1006    1.1373   -4.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5925    0.4471   -2.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8117   -6.2642   -1.8017 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6291   -4.5925   -0.5895 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5999    0.0961    2.8370 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3248    4.5923   -5.0709 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7151   -0.1544    2.0372 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1873   -0.4490   -4.7921 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4510   -2.7750   -0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1978    3.0123   -1.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667   -1.8336    0.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8650    4.7210   -2.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1979    0.5838    3.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8250    1.8567   -5.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6284   -6.6452   -2.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6379   -4.5626   -1.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5900   -5.2441   -0.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2270   -0.1203   -2.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2443    0.9375   -1.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1972   -3.8307    1.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7410   -3.3557    0.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    1.6257   -2.0399    0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    1.2445   -3.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5371   -1.5052    0.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4801    2.3869   -3.8835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0388   -0.1522    2.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3117    3.7731   -3.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2492   -3.0598    0.6242 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1349   -3.2539   -0.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6112   -3.1493    1.9805 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4994    1.3664   -3.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7436   -0.5613    1.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0280    3.6512   -3.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1275   -0.6870    1.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0473    2.6307   -2.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567    0.1133   -2.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9165   -2.9959    1.9542 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0935   -3.3096    0.7254 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5999    0.0961    2.8370 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1208    5.0604   -4.0574 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7151   -0.1544    2.0372 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.6318    2.8207   -2.1612 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4510   -2.7750   -0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7787    0.2641   -3.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667   -1.8336    0.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4813    2.2769   -4.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1979    0.5838    3.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7374    4.7599   -2.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2741   -2.9630    0.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9987   -3.3535   -1.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9937   -3.1533    2.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1726   -0.6188   -3.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200    0.3304   -2.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5943   -4.3110   -0.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2007   -3.8538    1.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
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  6 15  1  0  0  0  0
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  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
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 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    1.6257   -2.0399    0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5854   -1.2657   -4.7515 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5371   -1.5052    0.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1021   -1.9614   -5.8596 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0388   -0.1522    2.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8416   -1.3695   -5.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0756   -6.6213   -0.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5042   -5.7361    0.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9627   -5.0079   -1.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6968   -0.6219   -3.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7436   -0.5613    1.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7302   -2.0133   -6.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1275   -0.6870    1.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3250   -0.6738   -4.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567    0.1133   -2.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3642   -6.1623   -1.7021 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0707   -4.7079   -0.1797 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5999    0.0961    2.8370 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1344   -2.8702   -7.4749 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7151   -0.1544    2.0372 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1953    0.1092   -3.0928 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4510   -2.7750   -0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6561   -1.2329   -4.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667   -1.8336    0.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8061   -2.4577   -6.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1979    0.5838    3.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7718   -1.4116   -5.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5739   -7.5658   -0.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4567   -5.7491    1.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3356   -4.3526   -2.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3492    0.0393   -2.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9923    1.1754   -2.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6160   -3.5502    1.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7422   -3.5549    0.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    3.2203   -0.6943    1.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5854   -1.2657   -4.7515 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1929   -0.1082    2.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1021   -1.9614   -5.8596 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668   -1.3954    1.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8416   -1.3695   -5.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2674   -6.4871   -1.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0712   -5.8255   -0.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1293   -4.5600   -1.8615 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6968   -0.6219   -3.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662   -0.4587    2.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7302   -2.0133   -6.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5943   -1.9814    0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3250   -0.6738   -4.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567    0.1133   -2.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9269   -5.6940   -2.4948 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6291   -4.5925   -0.5895 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4012    0.2668    2.9975 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1344   -2.8702   -7.4749 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1818   -3.1364   -0.8579 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1953    0.1092   -3.0928 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2500   -0.4121    1.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6561   -1.2329   -4.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408    0.6205    3.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8061   -2.4577   -6.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4688   -1.6671    0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7718   -1.4116   -5.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9674   -7.4942   -1.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6007   -6.1150    0.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6269   -3.6900   -2.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3492    0.0393   -2.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9923    1.1754   -2.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1972   -3.8307    1.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7410   -3.3557    0.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    1.6257   -2.0399    0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5854   -1.2657   -4.7515 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5371   -1.5052    0.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1021   -1.9614   -5.8596 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0388   -0.1522    2.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8416   -1.3695   -5.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9656   -3.0035    1.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6125   -3.1500    1.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1346   -3.2549   -0.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6968   -0.6219   -3.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7436   -0.5613    1.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7302   -2.0133   -6.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1275   -0.6870    1.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3250   -0.6738   -4.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567    0.1133   -2.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2841   -3.0694    0.4508 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0935   -3.3096    0.7254 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5999    0.0961    2.8370 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1344   -2.8702   -7.4749 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7151   -0.1544    2.0372 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1953    0.1092   -3.0928 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4510   -2.7750   -0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6561   -1.2329   -4.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667   -1.8336    0.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8061   -2.4577   -6.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1979    0.5838    3.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7718   -1.4116   -5.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7267   -2.8538    2.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9978   -3.1540    2.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9952   -3.3553   -1.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3492    0.0393   -2.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9923    1.1754   -2.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5943   -4.3110   -0.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2007   -3.8538    1.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    1.6257   -2.0399    0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5854   -1.2657   -4.7515 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5371   -1.5052    0.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1021   -1.9614   -5.8596 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0388   -0.1522    2.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8416   -1.3695   -5.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2492   -3.0598    0.6242 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1349   -3.2539   -0.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6112   -3.1493    1.9805 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6968   -0.6219   -3.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7436   -0.5613    1.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7302   -2.0133   -6.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1275   -0.6870    1.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3250   -0.6738   -4.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567    0.1133   -2.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9165   -2.9959    1.9542 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0935   -3.3096    0.7254 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5999    0.0961    2.8370 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1344   -2.8702   -7.4749 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7151   -0.1544    2.0372 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1953    0.1092   -3.0928 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4510   -2.7750   -0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6561   -1.2329   -4.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667   -1.8336    0.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8061   -2.4577   -6.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1979    0.5838    3.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7718   -1.4116   -5.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2741   -2.9630    0.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9987   -3.3535   -1.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9937   -3.1533    2.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3492    0.0393   -2.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9923    1.1754   -2.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5943   -4.3110   -0.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2007   -3.8538    1.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    1.6257   -2.0399    0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6664    2.1097   -3.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5371   -1.5052    0.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9885    3.2864   -3.9563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0388   -0.1522    2.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8806    2.1913   -3.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6664   -2.6940    2.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0290   -2.8222    1.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6865   -3.3236    2.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9515    0.9738   -3.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7436   -0.5613    1.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5956    3.3273   -3.8949 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1275   -0.6870    1.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5585    1.0146   -3.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7179   -0.2728   -2.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8253   -3.0078    3.2758 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7617   -3.2266    1.3385 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5999    0.0961    2.8370 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7596    4.7797   -4.2861 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7151   -0.1544    2.0372 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6401   -0.3713   -2.7327 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4510   -2.7750   -0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7519    2.0880   -3.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667   -1.8336    0.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5586    4.1641   -4.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1979    0.5838    3.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2059    2.2246   -3.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6881   -2.3917    2.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3558   -2.6665    0.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7832   -3.6271    3.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2596   -1.1507   -3.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7501   -0.2004   -3.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0745   -4.1048   -0.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9635   -4.1300    0.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    1.6257   -2.0399    0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9071    1.5425   -4.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5371   -1.5052    0.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1556    2.4695   -5.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0388   -0.1522    2.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1258    3.2305   -2.9938 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3245   -6.2269   -1.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9627   -5.0095   -1.5081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5049   -5.7363    0.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7680    1.4594   -2.9350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7436   -0.5613    1.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2649    3.3135   -4.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1275   -0.6870    1.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8774    2.3035   -2.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5925    0.4471   -2.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0420   -6.6738   -0.2755 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0707   -4.7079   -0.1797 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5999    0.0961    2.8370 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3392    4.4583   -5.2703 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7151   -0.1544    2.0372 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6773    2.2286   -0.5587 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4510   -2.7750   -0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5969    0.8881   -4.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667   -1.8336    0.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2748    2.5236   -6.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1979    0.5838    3.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4301    3.8891   -2.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0541   -6.8043   -2.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3348   -4.3566   -2.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4592   -5.7467    1.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2270   -0.1203   -2.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2443    0.9375   -1.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6160   -3.5502    1.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7422   -3.5549    0.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    1.6257   -2.0399    0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9071    1.5425   -4.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5371   -1.5052    0.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1556    2.4695   -5.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0388   -0.1522    2.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1258    3.2305   -2.9938 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0756   -6.6213   -0.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5042   -5.7361    0.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9627   -5.0079   -1.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7680    1.4594   -2.9350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7436   -0.5613    1.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2649    3.3135   -4.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1275   -0.6870    1.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8774    2.3035   -2.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5925    0.4471   -2.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3642   -6.1623   -1.7021 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0707   -4.7079   -0.1797 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5999    0.0961    2.8370 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3392    4.4583   -5.2703 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7151   -0.1544    2.0372 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6773    2.2286   -0.5587 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4510   -2.7750   -0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5969    0.8881   -4.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667   -1.8336    0.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2748    2.5236   -6.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1979    0.5838    3.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4301    3.8891   -2.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5739   -7.5658   -0.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4567   -5.7491    1.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3356   -4.3526   -2.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2270   -0.1203   -2.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2443    0.9375   -1.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6160   -3.5502    1.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7422   -3.5549    0.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    1.6257   -2.0399    0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6543    2.7256   -1.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5371   -1.5052    0.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1710    4.0277   -1.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0388   -0.1522    2.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4600    3.5546   -2.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5515   -5.6564   -2.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5836   -5.1205   -1.5499 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5903   -4.3867   -1.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0405    1.8380   -2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7436   -0.5613    1.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0739    4.4422   -1.8270 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1275   -0.6870    1.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9434    2.2525   -2.8394 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5925    0.4471   -2.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7985   -5.1959   -2.0251 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2643   -4.3096   -0.6860 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5999    0.0961    2.8370 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4767    6.0482   -1.6667 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7151   -0.1544    2.0372 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1591    1.1827   -3.9441 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4510   -2.7750   -0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5110    2.4133   -0.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667   -1.8336    0.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6587    4.7084   -0.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1979    0.5838    3.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6048    3.8797   -3.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4137   -6.3504   -3.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5101   -5.2419   -1.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3518   -3.8354   -0.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6753    0.1411   -3.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5907    0.3892   -1.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9521   -4.1104    0.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5019   -3.2869    1.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    1.6257   -2.0399    0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6543    2.7256   -1.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5371   -1.5052    0.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1710    4.0277   -1.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0388   -0.1522    2.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4600    3.5546   -2.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6402   -5.2589   -2.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5893   -4.3882   -1.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5820   -5.1211   -1.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0405    1.8380   -2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7436   -0.5613    1.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0739    4.4422   -1.8270 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1275   -0.6870    1.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9434    2.2525   -2.8394 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5925    0.4471   -2.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3874   -5.7114   -2.4042 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2643   -4.3096   -0.6860 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5999    0.0961    2.8370 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4767    6.0482   -1.6667 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7151   -0.1544    2.0372 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1591    1.1827   -3.9441 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4510   -2.7750   -0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5110    2.4133   -0.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667   -1.8336    0.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6587    4.7084   -0.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1979    0.5838    3.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6048    3.8797   -3.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5153   -5.5830   -2.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3528   -3.8388   -0.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5080   -5.2409   -1.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6753    0.1411   -3.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5907    0.3892   -1.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9521   -4.1104    0.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5019   -3.2869    1.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    1.6257   -2.0399    0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6664    2.1097   -3.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5371   -1.5052    0.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9885    3.2864   -3.9563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0388   -0.1522    2.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8806    2.1913   -3.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9386   -2.9663    3.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6882   -3.3238    2.6995 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0295   -2.8227    1.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9515    0.9738   -3.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7436   -0.5613    1.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5956    3.3273   -3.8949 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1275   -0.6870    1.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5585    1.0146   -3.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7179   -0.2728   -2.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7688   -2.6553    2.0983 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7617   -3.2266    1.3385 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5999    0.0961    2.8370 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7596    4.7797   -4.2861 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7151   -0.1544    2.0372 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6401   -0.3713   -2.7327 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4510   -2.7750   -0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7519    2.0880   -3.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667   -1.8336    0.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5586    4.1641   -4.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1979    0.5838    3.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2059    2.2246   -3.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2832   -2.9171    4.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7869   -3.6273    3.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3537   -2.6682    0.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2596   -1.1507   -3.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7501   -0.2004   -3.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0745   -4.1048   -0.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9635   -4.1300    0.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    3.2203   -0.6943    1.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7997    0.7406   -1.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1929   -0.1082    2.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6431    1.3605   -0.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668   -1.3954    1.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8197    2.7736    0.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5515   -5.6564   -2.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5836   -5.1205   -1.5499 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5903   -4.3867   -1.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4662    1.1371   -1.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662   -0.4587    2.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1532    2.3770    0.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5943   -1.9814    0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9763    2.1536   -0.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5925    0.4471   -2.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7985   -5.1959   -2.0251 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2643   -4.3096   -0.6860 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4012    0.2668    2.9975 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.1937    3.1405    1.7927 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1818   -3.1364   -0.8579 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3327    2.6719   -0.4682 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2500   -0.4121    1.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1919   -0.0492   -1.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408    0.6205    3.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6797    1.0408   -0.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4688   -1.6671    0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4393    3.5671    1.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4137   -6.3504   -3.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5101   -5.2419   -1.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3518   -3.8354   -0.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9902    1.1719   -2.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1984   -0.1129   -2.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9521   -4.1104    0.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5019   -3.2869    1.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    1.6257   -2.0399    0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8453    2.5209   -2.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5371   -1.5052    0.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5248    3.8772   -2.5605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0388   -0.1522    2.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2551    3.3150   -3.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7934   -4.3271   -1.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1327   -3.7645   -0.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7215   -4.5818   -1.6450 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8708    1.5616   -2.7781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7436   -0.5613    1.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2297    4.2742   -2.8932 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1275   -0.6870    1.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5757    1.9587   -3.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567    0.1133   -2.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9092   -4.8338   -2.1487 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8063   -3.9349   -0.4435 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5999    0.0961    2.8370 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8341    5.9477   -2.9625 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7151   -0.1544    2.0372 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3440    0.8005   -3.4591 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4510   -2.7750   -0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8580    2.2222   -2.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667   -1.8336    0.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2941    4.6136   -2.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1979    0.5838    3.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2456    3.6264   -3.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8607   -4.3930   -1.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4792   -3.2761    0.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7749   -4.8406   -2.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8658   -0.4385   -3.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3463    0.0022   -2.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9463   -4.3143    0.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0888   -3.3670    1.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    3.2203   -0.6943    1.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7997    0.7406   -1.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1929   -0.1082    2.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6431    1.3605   -0.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668   -1.3954    1.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8197    2.7736    0.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6402   -5.2589   -2.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5893   -4.3882   -1.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5820   -5.1211   -1.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4662    1.1371   -1.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662   -0.4587    2.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1532    2.3770    0.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5943   -1.9814    0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9763    2.1536   -0.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5925    0.4471   -2.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3874   -5.7114   -2.4042 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2643   -4.3096   -0.6860 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4012    0.2668    2.9975 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.1937    3.1405    1.7927 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1818   -3.1364   -0.8579 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3327    2.6719   -0.4682 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2500   -0.4121    1.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1919   -0.0492   -1.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408    0.6205    3.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6797    1.0408   -0.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4688   -1.6671    0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4393    3.5671    1.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5153   -5.5830   -2.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3528   -3.8388   -0.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5080   -5.2409   -1.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9902    1.1719   -2.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1984   -0.1129   -2.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9521   -4.1104    0.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5019   -3.2869    1.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
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 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    1.6257   -2.0399    0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8453    2.5209   -2.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5371   -1.5052    0.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5248    3.8772   -2.5605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0388   -0.1522    2.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2551    3.3150   -3.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0282   -4.7702   -2.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7231   -4.5809   -1.6448 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1331   -3.7630   -0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8708    1.5616   -2.7781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7436   -0.5613    1.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2297    4.2742   -2.8932 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1275   -0.6870    1.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5757    1.9587   -3.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567    0.1133   -2.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9010   -4.2591   -1.1062 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8063   -3.9349   -0.4435 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5999    0.0961    2.8370 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8341    5.9477   -2.9625 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7151   -0.1544    2.0372 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3440    0.8005   -3.4591 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4510   -2.7750   -0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8580    2.2222   -2.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667   -1.8336    0.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2941    4.6136   -2.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1979    0.5838    3.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2456    3.6264   -3.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3836   -5.2486   -2.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7784   -4.8404   -2.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4767   -3.2736    0.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8658   -0.4385   -3.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3463    0.0022   -2.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9463   -4.3143    0.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0888   -3.3670    1.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
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  7 19  1  0  0  0  0
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 13 24  1  0  0  0  0
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 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    3.2203   -0.6943    1.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7739    0.7771   -4.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1929   -0.1082    2.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8280    1.6179   -5.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668   -1.3954    1.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8171    2.9917   -3.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2674   -6.4871   -1.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0712   -5.8255   -0.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1293   -4.5600   -1.8615 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2414    1.0435   -3.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662   -0.4587    2.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3496    2.7253   -4.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5943   -1.9814    0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7630    2.1508   -2.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567    0.1133   -2.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9269   -5.6940   -2.4948 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6291   -4.5925   -0.5895 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4012    0.2668    2.9975 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1839    3.7635   -5.2014 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1818   -3.1364   -0.8579 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3171    2.5114   -1.0090 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2500   -0.4121    1.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1387   -0.0842   -5.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4731    1.3986   -6.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4688   -1.6671    0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4424    3.8554   -2.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9674   -7.4942   -1.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6269   -3.6900   -2.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
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 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    3.2203   -0.6943    1.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7739    0.7771   -4.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1929   -0.1082    2.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8280    1.6179   -5.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668   -1.3954    1.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8171    2.9917   -3.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3245   -6.2269   -1.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9627   -5.0095   -1.5081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5049   -5.7363    0.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2414    1.0435   -3.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662   -0.4587    2.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3496    2.7253   -4.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5943   -1.9814    0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7630    2.1508   -2.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567    0.1133   -2.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0420   -6.6738   -0.2755 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0707   -4.7079   -0.1797 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4012    0.2668    2.9975 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1839    3.7635   -5.2014 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1818   -3.1364   -0.8579 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3171    2.5114   -1.0090 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2500   -0.4121    1.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1387   -0.0842   -5.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408    0.6205    3.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4731    1.3986   -6.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4688   -1.6671    0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4424    3.8554   -2.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0541   -6.8043   -2.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3348   -4.3566   -2.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4592   -5.7467    1.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5057   -0.6938   -3.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1815    0.6498   -2.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6160   -3.5502    1.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7422   -3.5549    0.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    1.6257   -2.0399    0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4457    2.4174   -3.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5371   -1.5052    0.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5250    3.3132   -3.7191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0388   -0.1522    2.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1953    1.4614   -4.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5010   -6.2888    1.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4135   -5.3659    1.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0228   -5.1205   -0.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2414    1.0435   -3.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7436   -0.5613    1.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3997    2.8353   -4.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1275   -0.6870    1.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1161    0.5655   -3.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567    0.1133   -2.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2624   -6.1310   -0.2618 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7390   -4.6249    0.4334 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5999    0.0961    2.8370 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2629    3.9408   -5.0593 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7151   -0.1544    2.0372 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8306   -1.1274   -4.1556 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4510   -2.7750   -0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3203    2.8003   -2.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667   -1.8336    0.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6967    4.3811   -3.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1979    0.5838    3.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3175    1.0902   -5.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0038   -7.0590    1.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8429   -5.1799    2.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0963   -4.7083   -1.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5057   -0.6938   -3.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1815    0.6498   -2.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0962   -3.3439    1.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5050   -3.8312   -0.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    1.6257   -2.0399    0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4457    2.4174   -3.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5371   -1.5052    0.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5250    3.3132   -3.7191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0388   -0.1522    2.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1953    1.4614   -4.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2892   -6.1564   -0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0231   -5.1218   -0.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4149   -5.3659    1.5358 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2414    1.0435   -3.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7436   -0.5613    1.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3997    2.8353   -4.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1275   -0.6870    1.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1161    0.5655   -3.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567    0.1133   -2.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5373   -6.3030    1.2533 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7390   -4.6249    0.4334 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5999    0.0961    2.8370 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2629    3.9408   -5.0593 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7151   -0.1544    2.0372 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8306   -1.1274   -4.1556 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4510   -2.7750   -0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3203    2.8003   -2.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667   -1.8336    0.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6967    4.3811   -3.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1979    0.5838    3.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3175    1.0902   -5.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5946   -6.8031   -0.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0948   -4.7121   -1.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8465   -5.1777    2.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5057   -0.6938   -3.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1815    0.6498   -2.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0962   -3.3439    1.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5050   -3.8312   -0.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    1.6257   -2.0399    0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7367    0.2995   -2.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5371   -1.5052    0.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9224    0.9741   -2.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0388   -0.1522    2.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6529    2.7895   -1.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2331   -3.1412   -0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0576   -2.6474    0.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7396   -4.5632   -0.6227 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5091    0.8699   -2.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7436   -0.5613    1.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8805    2.2191   -1.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1275   -0.6870    1.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4672    2.1149   -1.7480 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567    0.1133   -2.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0284   -4.3338   -0.7431 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1098   -3.5689    0.0731 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5999    0.0961    2.8370 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.3437    3.0503   -1.4336 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7151   -0.1544    2.0372 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9670    2.8525   -1.3178 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4510   -2.7750   -0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7803   -0.6693   -3.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667   -1.8336    0.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8718    0.5173   -2.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1979    0.5838    3.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6220    3.7610   -0.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2165   -2.6985   -0.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8230   -1.7537    0.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2118   -5.4221   -1.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5065    0.7745   -3.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4668   -0.6893   -3.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1813   -4.3877   -0.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6126   -3.5745    1.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    1.6257   -2.0399    0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8453    2.5209   -2.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5371   -1.5052    0.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5248    3.8772   -2.5605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0388   -0.1522    2.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2551    3.3150   -3.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5010   -6.2888    1.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4135   -5.3659    1.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0228   -5.1205   -0.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8708    1.5616   -2.7781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7436   -0.5613    1.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2297    4.2742   -2.8932 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1275   -0.6870    1.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5757    1.9587   -3.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567    0.1133   -2.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2624   -6.1310   -0.2618 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7390   -4.6249    0.4334 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5999    0.0961    2.8370 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8341    5.9477   -2.9625 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7151   -0.1544    2.0372 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3440    0.8005   -3.4591 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4510   -2.7750   -0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8580    2.2222   -2.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667   -1.8336    0.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2941    4.6136   -2.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1979    0.5838    3.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2456    3.6264   -3.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0038   -7.0590    1.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8429   -5.1799    2.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0963   -4.7083   -1.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8658   -0.4385   -3.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3463    0.0022   -2.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0962   -3.3439    1.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5050   -3.8312   -0.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    1.6257   -2.0399    0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8453    2.5209   -2.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5371   -1.5052    0.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5248    3.8772   -2.5605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0388   -0.1522    2.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2551    3.3150   -3.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2892   -6.1564   -0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0231   -5.1218   -0.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4149   -5.3659    1.5358 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8708    1.5616   -2.7781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7436   -0.5613    1.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2297    4.2742   -2.8932 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1275   -0.6870    1.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5757    1.9587   -3.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567    0.1133   -2.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5373   -6.3030    1.2533 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7390   -4.6249    0.4334 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5999    0.0961    2.8370 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8341    5.9477   -2.9625 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7151   -0.1544    2.0372 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3440    0.8005   -3.4591 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4510   -2.7750   -0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8580    2.2222   -2.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667   -1.8336    0.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2941    4.6136   -2.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1979    0.5838    3.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2456    3.6264   -3.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5946   -6.8031   -0.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0948   -4.7121   -1.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8465   -5.1777    2.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8658   -0.4385   -3.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3463    0.0022   -2.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0962   -3.3439    1.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5050   -3.8312   -0.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    3.2203   -0.6943    1.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7367    0.2995   -2.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1929   -0.1082    2.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9224    0.9741   -2.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668   -1.3954    1.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6529    2.7895   -1.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2331   -3.1412   -0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0576   -2.6474    0.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7396   -4.5632   -0.6227 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5091    0.8699   -2.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662   -0.4587    2.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8805    2.2191   -1.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5943   -1.9814    0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4672    2.1149   -1.7480 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567    0.1133   -2.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0284   -4.3338   -0.7431 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1098   -3.5689    0.0731 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4012    0.2668    2.9975 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.3437    3.0503   -1.4336 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1818   -3.1364   -0.8579 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9670    2.8525   -1.3178 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2500   -0.4121    1.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7803   -0.6693   -3.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408    0.6205    3.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8718    0.5173   -2.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4688   -1.6671    0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6220    3.7610   -0.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2165   -2.6985   -0.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8230   -1.7537    0.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2118   -5.4221   -1.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5065    0.7745   -3.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4668   -0.6893   -3.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1813   -4.3877   -0.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6126   -3.5745    1.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    3.2203   -0.6943    1.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4472    1.9896   -3.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1929   -0.1082    2.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1957    3.3282   -3.9584 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668   -1.3954    1.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8623    3.0112   -3.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8418   -5.8011   -2.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1292   -4.5618   -1.8607 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0712   -5.8260   -0.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4063    1.1617   -3.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662   -0.4587    2.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9032    3.8390   -3.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5943   -1.9814    0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1139    1.6725   -3.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7179   -0.2728   -2.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829   -6.5833   -1.4669 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6291   -4.5925   -0.5895 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4012    0.2668    2.9975 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5936    5.4911   -4.2077 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1818   -3.1364   -0.8579 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8006    0.6780   -2.6015 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2500   -0.4121    1.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4576    1.6011   -3.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408    0.6205    3.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0165    3.9619   -4.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4688   -1.6671    0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546    3.4109   -3.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0758   -6.1700   -3.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6275   -3.6938   -2.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6015   -6.1129    0.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9692   -0.9405   -3.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6969   -0.5531   -3.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1972   -3.8307    1.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7410   -3.3557    0.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    3.2203   -0.6943    1.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7367    0.2995   -2.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1929   -0.1082    2.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9224    0.9741   -2.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668   -1.3954    1.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6529    2.7895   -1.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5515   -5.6564   -2.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5836   -5.1205   -1.5499 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5903   -4.3867   -1.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5091    0.8699   -2.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662   -0.4587    2.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8805    2.2191   -1.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5943   -1.9814    0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4672    2.1149   -1.7480 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567    0.1133   -2.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7985   -5.1959   -2.0251 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2643   -4.3096   -0.6860 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4012    0.2668    2.9975 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.3437    3.0503   -1.4336 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1818   -3.1364   -0.8579 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9670    2.8525   -1.3178 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2500   -0.4121    1.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7803   -0.6693   -3.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408    0.6205    3.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8718    0.5173   -2.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4688   -1.6671    0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6220    3.7610   -0.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4137   -6.3504   -3.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5101   -5.2419   -1.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3518   -3.8354   -0.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5065    0.7745   -3.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4668   -0.6893   -3.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9521   -4.1104    0.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5019   -3.2869    1.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    3.2203   -0.6943    1.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7367    0.2995   -2.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1929   -0.1082    2.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9224    0.9741   -2.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668   -1.3954    1.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6529    2.7895   -1.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6402   -5.2589   -2.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5893   -4.3882   -1.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5820   -5.1211   -1.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5091    0.8699   -2.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662   -0.4587    2.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8805    2.2191   -1.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5943   -1.9814    0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4672    2.1149   -1.7480 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567    0.1133   -2.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3874   -5.7114   -2.4042 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2643   -4.3096   -0.6860 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4012    0.2668    2.9975 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.3437    3.0503   -1.4336 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1818   -3.1364   -0.8579 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9670    2.8525   -1.3178 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2500   -0.4121    1.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7803   -0.6693   -3.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408    0.6205    3.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8718    0.5173   -2.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4688   -1.6671    0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6220    3.7610   -0.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5153   -5.5830   -2.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3528   -3.8388   -0.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5080   -5.2409   -1.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5065    0.7745   -3.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4668   -0.6893   -3.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9521   -4.1104    0.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5019   -3.2869    1.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    1.6257   -2.0399    0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    1.2445   -3.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5371   -1.5052    0.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4801    2.3869   -3.8835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0388   -0.1522    2.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3117    3.7731   -3.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3245   -6.2269   -1.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9627   -5.0095   -1.5081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5049   -5.7363    0.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4994    1.3664   -3.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7436   -0.5613    1.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0280    3.6512   -3.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1275   -0.6870    1.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0473    2.6307   -2.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567    0.1133   -2.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0420   -6.6738   -0.2755 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0707   -4.7079   -0.1797 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5999    0.0961    2.8370 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1208    5.0604   -4.0574 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7151   -0.1544    2.0372 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.6318    2.8207   -2.1612 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4510   -2.7750   -0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7787    0.2641   -3.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667   -1.8336    0.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4813    2.2769   -4.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1979    0.5838    3.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7374    4.7599   -2.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0541   -6.8043   -2.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3348   -4.3566   -2.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4592   -5.7467    1.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1726   -0.6188   -3.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200    0.3304   -2.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6160   -3.5502    1.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7422   -3.5549    0.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    3.2203   -0.6943    1.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4472    1.9896   -3.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1929   -0.1082    2.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1957    3.3282   -3.9584 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668   -1.3954    1.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8623    3.0112   -3.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2331   -3.1412   -0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0576   -2.6474    0.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7396   -4.5632   -0.6227 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4063    1.1617   -3.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662   -0.4587    2.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9032    3.8390   -3.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5943   -1.9814    0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1139    1.6725   -3.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7179   -0.2728   -2.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0284   -4.3338   -0.7431 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1098   -3.5689    0.0731 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4012    0.2668    2.9975 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5936    5.4911   -4.2077 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1818   -3.1364   -0.8579 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8006    0.6780   -2.6015 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2500   -0.4121    1.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4576    1.6011   -3.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408    0.6205    3.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0165    3.9619   -4.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4688   -1.6671    0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546    3.4109   -3.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2165   -2.6985   -0.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8230   -1.7537    0.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2118   -5.4221   -1.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9692   -0.9405   -3.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6969   -0.5531   -3.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1813   -4.3877   -0.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6126   -3.5745    1.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    1.6257   -2.0399    0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6543    2.7256   -1.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5371   -1.5052    0.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1710    4.0277   -1.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0388   -0.1522    2.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4600    3.5546   -2.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7381   -6.3671   -0.6167 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8824   -5.2679    0.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5856   -5.4768   -1.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0405    1.8380   -2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7436   -0.5613    1.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0739    4.4422   -1.8270 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1275   -0.6870    1.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9434    2.2525   -2.8394 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5925    0.4471   -2.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8017   -6.4918   -1.4750 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0707   -4.7079   -0.1797 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5999    0.0961    2.8370 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4767    6.0482   -1.6667 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7151   -0.1544    2.0372 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1591    1.1827   -3.9441 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4510   -2.7750   -0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5110    2.4133   -0.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667   -1.8336    0.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6587    4.7084   -0.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1979    0.5838    3.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6048    3.8797   -3.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9223   -7.0752   -0.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2654   -4.8519    0.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5278   -5.2500   -1.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6753    0.1411   -3.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5907    0.3892   -1.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6160   -3.5502    1.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7422   -3.5549    0.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
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 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    1.6257   -2.0399    0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    1.2445   -3.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5371   -1.5052    0.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4801    2.3869   -3.8835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0388   -0.1522    2.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3117    3.7731   -3.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0756   -6.6213   -0.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5042   -5.7361    0.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9627   -5.0079   -1.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4994    1.3664   -3.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7436   -0.5613    1.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0280    3.6512   -3.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1275   -0.6870    1.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0707   -4.7079   -0.1797 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7151   -0.1544    2.0372 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.6318    2.8207   -2.1612 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4510   -2.7750   -0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7787    0.2641   -3.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667   -1.8336    0.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4813    2.2769   -4.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1979    0.5838    3.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7374    4.7599   -2.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5739   -7.5658   -0.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4567   -5.7491    1.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3356   -4.3526   -2.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1726   -0.6188   -3.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7422   -3.5549    0.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    1.6257   -2.0399    0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6543    2.7256   -1.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5371   -1.5052    0.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1710    4.0277   -1.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0388   -0.1522    2.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4600    3.5546   -2.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6664   -2.6940    2.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0290   -2.8222    1.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6865   -3.3236    2.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0405    1.8380   -2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7436   -0.5613    1.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0739    4.4422   -1.8270 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1275   -0.6870    1.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9434    2.2525   -2.8394 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5925    0.4471   -2.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8253   -3.0078    3.2758 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7617   -3.2266    1.3385 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5999    0.0961    2.8370 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4767    6.0482   -1.6667 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7151   -0.1544    2.0372 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1591    1.1827   -3.9441 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4510   -2.7750   -0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5110    2.4133   -0.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667   -1.8336    0.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6587    4.7084   -0.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1979    0.5838    3.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6048    3.8797   -3.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6881   -2.3917    2.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3558   -2.6665    0.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7832   -3.6271    3.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6753    0.1411   -3.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5907    0.3892   -1.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0745   -4.1048   -0.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9635   -4.1300    0.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    3.2203   -0.6943    1.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7367    0.2995   -2.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1929   -0.1082    2.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9224    0.9741   -2.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668   -1.3954    1.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6529    2.7895   -1.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0610   -4.1802   -0.6611 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7405   -4.5615   -0.6227 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0569   -2.6457    0.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5091    0.8699   -2.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662   -0.4587    2.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8805    2.2191   -1.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5943   -1.9814    0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4672    2.1149   -1.7480 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567    0.1133   -2.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2514   -2.9869   -0.0103 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1098   -3.5689    0.0731 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4012    0.2668    2.9975 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.3437    3.0503   -1.4336 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1818   -3.1364   -0.8579 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9670    2.8525   -1.3178 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2500   -0.4121    1.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7803   -0.6693   -3.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408    0.6205    3.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8718    0.5173   -2.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4688   -1.6671    0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6220    3.7610   -0.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8843   -4.7042   -1.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2155   -5.4210   -1.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8191   -1.7523    0.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5065    0.7745   -3.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4668   -0.6893   -3.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1813   -4.3877   -0.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6126   -3.5745    1.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    1.6257   -2.0399    0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7367    0.2995   -2.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5371   -1.5052    0.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9224    0.9741   -2.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0388   -0.1522    2.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6529    2.7895   -1.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0610   -4.1802   -0.6611 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7405   -4.5615   -0.6227 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0569   -2.6457    0.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5091    0.8699   -2.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7436   -0.5613    1.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8805    2.2191   -1.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1275   -0.6870    1.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4672    2.1149   -1.7480 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567    0.1133   -2.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2514   -2.9869   -0.0103 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1098   -3.5689    0.0731 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5999    0.0961    2.8370 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.3437    3.0503   -1.4336 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7151   -0.1544    2.0372 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9670    2.8525   -1.3178 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4510   -2.7750   -0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7803   -0.6693   -3.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667   -1.8336    0.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8718    0.5173   -2.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1979    0.5838    3.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6220    3.7610   -0.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8843   -4.7042   -1.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2155   -5.4210   -1.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8191   -1.7523    0.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5065    0.7745   -3.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4668   -0.6893   -3.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1813   -4.3877   -0.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6126   -3.5745    1.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    3.2203   -0.6943    1.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4472    1.9896   -3.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1929   -0.1082    2.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1957    3.3282   -3.9584 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668   -1.3954    1.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8623    3.0112   -3.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0610   -4.1802   -0.6611 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7405   -4.5615   -0.6227 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0569   -2.6457    0.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4063    1.1617   -3.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662   -0.4587    2.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9032    3.8390   -3.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5943   -1.9814    0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1139    1.6725   -3.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7179   -0.2728   -2.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2514   -2.9869   -0.0103 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1098   -3.5689    0.0731 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4012    0.2668    2.9975 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5936    5.4911   -4.2077 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1818   -3.1364   -0.8579 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8006    0.6780   -2.6015 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2500   -0.4121    1.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4576    1.6011   -3.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408    0.6205    3.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0165    3.9619   -4.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4688   -1.6671    0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546    3.4109   -3.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8843   -4.7042   -1.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2155   -5.4210   -1.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8191   -1.7523    0.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9692   -0.9405   -3.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6969   -0.5531   -3.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1813   -4.3877   -0.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6126   -3.5745    1.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    1.6257   -2.0399    0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6543    2.7256   -1.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5371   -1.5052    0.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1710    4.0277   -1.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0388   -0.1522    2.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4600    3.5546   -2.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6620   -6.4811   -1.3666 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5844   -5.4777   -1.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8819   -5.2675    0.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0405    1.8380   -2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7436   -0.5613    1.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0739    4.4422   -1.8270 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1275   -0.6870    1.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9434    2.2525   -2.8394 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5925    0.4471   -2.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6045   -6.3443   -0.5026 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0707   -4.7079   -0.1797 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5999    0.0961    2.8370 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4767    6.0482   -1.6667 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7151   -0.1544    2.0372 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1591    1.1827   -3.9441 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4510   -2.7750   -0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5110    2.4133   -0.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667   -1.8336    0.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6587    4.7084   -0.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1979    0.5838    3.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6048    3.8797   -3.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7056   -7.2950   -2.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5261   -5.2538   -1.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2670   -4.8493    0.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6753    0.1411   -3.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5907    0.3892   -1.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6160   -3.5502    1.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7422   -3.5549    0.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    3.2203   -0.6943    1.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9910    0.1698   -1.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1929   -0.1082    2.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1014    0.4402   -0.7997 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668   -1.3954    1.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7531    1.8942    0.5806 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9656   -3.0035    1.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6125   -3.1500    1.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1346   -3.2549   -0.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7617    0.7617   -1.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662   -0.4587    2.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9824    1.3023    0.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5943   -1.9814    0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6428    1.6238   -0.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5925    0.4471   -2.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2841   -3.0694    0.4508 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0935   -3.3096    0.7254 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4012    0.2668    2.9975 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.3522    1.6343    1.2779 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1818   -3.1364   -0.8579 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1384    2.3757    0.1699 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2500   -0.4121    1.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0949   -0.5020   -2.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408    0.6205    3.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0529   -0.0286   -1.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4688   -1.6671    0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6622    2.5670    1.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7267   -2.8538    2.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9978   -3.1540    2.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9952   -3.3553   -1.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0371    1.3566   -2.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9278   -0.0139   -3.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5943   -4.3110   -0.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2007   -3.8538    1.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    3.2203   -0.6943    1.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5854   -1.2657   -4.7515 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1929   -0.1082    2.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1021   -1.9614   -5.8596 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668   -1.3954    1.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8416   -1.3695   -5.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0156   -3.8198   -0.9392 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6569   -3.8976   -1.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1408   -3.3101    0.9330 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6968   -0.6219   -3.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662   -0.4587    2.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7302   -2.0133   -6.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5943   -1.9814    0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3250   -0.6738   -4.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567    0.1133   -2.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3103   -3.4539    0.3503 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1098   -3.5689    0.0731 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4012    0.2668    2.9975 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1344   -2.8702   -7.4749 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1818   -3.1364   -0.8579 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1953    0.1092   -3.0928 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2500   -0.4121    1.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6561   -1.2329   -4.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408    0.6205    3.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8061   -2.4577   -6.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4688   -1.6671    0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7718   -1.4116   -5.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7966   -4.0087   -1.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0553   -4.1492   -1.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9795   -3.0240    1.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3492    0.0393   -2.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9923    1.1754   -2.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1813   -4.3877   -0.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6126   -3.5745    1.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
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 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    3.2203   -0.6943    1.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1104    1.9927   -3.8652 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1929   -0.1082    2.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7304    3.3312   -3.9635 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668   -1.3954    1.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8713    3.8076   -1.8879 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2674   -6.4871   -1.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0712   -5.8255   -0.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1293   -4.5600   -1.8615 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8708    1.5616   -2.7781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662   -0.4587    2.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1109    4.2386   -2.9749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5943   -1.9814    0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2513    2.4691   -1.7895 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567    0.1133   -2.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9269   -5.6940   -2.4948 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6291   -4.5925   -0.5895 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4012    0.2668    2.9975 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6434    5.8903   -3.0975 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1818   -3.1364   -0.8579 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.1908    1.9721   -0.4293 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2500   -0.4121    1.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8070    1.2933   -4.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408    0.6205    3.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1385    3.6531   -4.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4688   -1.6671    0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1667    4.5165   -1.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9674   -7.4942   -1.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6007   -6.1150    0.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6269   -3.6900   -2.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8658   -0.4385   -3.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3463    0.0022   -2.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1972   -3.8307    1.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7410   -3.3557    0.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    3.2203   -0.6943    1.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5854   -1.2657   -4.7515 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1929   -0.1082    2.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1021   -1.9614   -5.8596 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668   -1.3954    1.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8416   -1.3695   -5.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2785   -3.5016    0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1412   -3.3113    0.9316 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6558   -3.8987   -1.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6968   -0.6219   -3.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662   -0.4587    2.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7302   -2.0133   -6.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5943   -1.9814    0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3250   -0.6738   -4.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567    0.1133   -2.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9695   -3.8668   -1.1037 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1098   -3.5689    0.0731 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4012    0.2668    2.9975 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1344   -2.8702   -7.4749 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1818   -3.1364   -0.8579 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1953    0.1092   -3.0928 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2500   -0.4121    1.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6561   -1.2329   -4.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408    0.6205    3.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8061   -2.4577   -6.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4688   -1.6671    0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7718   -1.4116   -5.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3041   -3.3941    0.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9832   -3.0255    1.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0513   -4.1504   -1.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3492    0.0393   -2.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9923    1.1754   -2.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1813   -4.3877   -0.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6126   -3.5745    1.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    3.2203   -0.6943    1.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1104    1.9927   -3.8652 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1929   -0.1082    2.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7304    3.3312   -3.9635 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668   -1.3954    1.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8713    3.8076   -1.8879 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3245   -6.2269   -1.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9627   -5.0095   -1.5081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5049   -5.7363    0.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8708    1.5616   -2.7781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662   -0.4587    2.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1109    4.2386   -2.9749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5943   -1.9814    0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2513    2.4691   -1.7895 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567    0.1133   -2.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0420   -6.6738   -0.2755 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0707   -4.7079   -0.1797 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4012    0.2668    2.9975 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6434    5.8903   -3.0975 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1818   -3.1364   -0.8579 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.1908    1.9721   -0.4293 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2500   -0.4121    1.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8070    1.2933   -4.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408    0.6205    3.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1385    3.6531   -4.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4688   -1.6671    0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1667    4.5165   -1.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0541   -6.8043   -2.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3348   -4.3566   -2.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4592   -5.7467    1.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8658   -0.4385   -3.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3463    0.0022   -2.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6160   -3.5502    1.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7422   -3.5549    0.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    1.6257   -2.0399    0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6543    2.7256   -1.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5371   -1.5052    0.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1710    4.0277   -1.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0388   -0.1522    2.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4600    3.5546   -2.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9386   -2.9663    3.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6882   -3.3238    2.6995 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0295   -2.8227    1.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0405    1.8380   -2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7436   -0.5613    1.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0739    4.4422   -1.8270 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1275   -0.6870    1.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9434    2.2525   -2.8394 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5925    0.4471   -2.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7688   -2.6553    2.0983 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7617   -3.2266    1.3385 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5999    0.0961    2.8370 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4767    6.0482   -1.6667 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7151   -0.1544    2.0372 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1591    1.1827   -3.9441 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4510   -2.7750   -0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5110    2.4133   -0.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667   -1.8336    0.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6587    4.7084   -0.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1979    0.5838    3.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6048    3.8797   -3.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2832   -2.9171    4.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7869   -3.6273    3.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3537   -2.6682    0.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6753    0.1411   -3.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5907    0.3892   -1.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0745   -4.1048   -0.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9635   -4.1300    0.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    3.2203   -0.6943    1.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9910    0.1698   -1.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1929   -0.1082    2.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1014    0.4402   -0.7997 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668   -1.3954    1.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7531    1.8942    0.5806 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2492   -3.0598    0.6242 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1349   -3.2539   -0.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6112   -3.1493    1.9805 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7617    0.7617   -1.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662   -0.4587    2.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9824    1.3023    0.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5943   -1.9814    0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6428    1.6238   -0.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5925    0.4471   -2.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9165   -2.9959    1.9542 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0935   -3.3096    0.7254 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4012    0.2668    2.9975 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.3522    1.6343    1.2779 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1818   -3.1364   -0.8579 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1384    2.3757    0.1699 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2500   -0.4121    1.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0949   -0.5020   -2.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408    0.6205    3.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0529   -0.0286   -1.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4688   -1.6671    0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6622    2.5670    1.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2741   -2.9630    0.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9987   -3.3535   -1.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9937   -3.1533    2.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0371    1.3566   -2.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9278   -0.0139   -3.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5943   -4.3110   -0.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2007   -3.8538    1.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    1.6257   -2.0399    0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7997    0.7406   -1.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5371   -1.5052    0.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6431    1.3605   -0.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0388   -0.1522    2.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8197    2.7736    0.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9812   -6.2409   -1.8477 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5439   -5.3719   -0.8759 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6579   -5.0140   -1.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4662    1.1371   -1.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7436   -0.5613    1.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1532    2.3770    0.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1275   -0.6870    1.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9763    2.1536   -0.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5925    0.4471   -2.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2980   -6.0131   -2.1600 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6291   -4.5925   -0.5895 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5999    0.0961    2.8370 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.1937    3.1405    1.7927 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7151   -0.1544    2.0372 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3327    2.6719   -0.4682 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4510   -2.7750   -0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1919   -0.0492   -1.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667   -1.8336    0.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6797    1.0408   -0.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1979    0.5838    3.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4393    3.5671    1.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4147   -7.0190   -2.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5903   -5.2461   -0.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6385   -4.5588   -1.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9902    1.1719   -2.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1984   -0.1129   -2.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1972   -3.8307    1.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7410   -3.3557    0.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    1.6257   -2.0399    0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7997    0.7406   -1.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5371   -1.5052    0.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6431    1.3605   -0.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0388   -0.1522    2.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8197    2.7736    0.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1280   -6.0474   -2.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6566   -5.0153   -1.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5426   -5.3721   -0.8745 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4662    1.1371   -1.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7436   -0.5613    1.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1532    2.3770    0.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1275   -0.6870    1.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9763    2.1536   -0.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5925    0.4471   -2.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8117   -6.2642   -1.8017 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6291   -4.5925   -0.5895 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5999    0.0961    2.8370 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.1937    3.1405    1.7927 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7151   -0.1544    2.0372 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3327    2.6719   -0.4682 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4510   -2.7750   -0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1919   -0.0492   -1.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667   -1.8336    0.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6797    1.0408   -0.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1979    0.5838    3.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4393    3.5671    1.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6284   -6.6452   -2.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6379   -4.5626   -1.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5900   -5.2441   -0.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9902    1.1719   -2.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1984   -0.1129   -2.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1972   -3.8307    1.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7410   -3.3557    0.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    1.6257   -2.0399    0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6625   -0.3982   -3.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5371   -1.5052    0.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0202   -0.1302   -2.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0388   -0.1522    2.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4661    1.8030   -1.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0156   -3.8198   -0.9392 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6569   -3.8976   -1.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1408   -3.3101    0.9330 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7066    0.4344   -2.4938 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7436   -0.5613    1.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4220    0.9704   -2.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1275   -0.6870    1.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1084    1.5350   -1.7369 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567    0.1133   -2.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3103   -3.4539    0.3503 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1098   -3.5689    0.0731 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5999    0.0961    2.8370 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.0971    1.2998   -1.9272 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7151   -0.1544    2.0372 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9545    2.5883   -1.0028 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4510   -2.7750   -0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3601   -1.2573   -3.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667   -1.8336    0.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7540   -0.7879   -3.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1979    0.5838    3.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7812    2.6615   -0.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7966   -4.0087   -1.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0553   -4.1492   -1.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9795   -3.0240    1.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6887    1.0153   -2.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1350   -0.6012   -3.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1813   -4.3877   -0.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6126   -3.5745    1.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    1.6257   -2.0399    0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6625   -0.3982   -3.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5371   -1.5052    0.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0202   -0.1302   -2.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0388   -0.1522    2.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4661    1.8030   -1.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2785   -3.5016    0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1412   -3.3113    0.9316 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6558   -3.8987   -1.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7066    0.4344   -2.4938 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7436   -0.5613    1.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4220    0.9704   -2.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1275   -0.6870    1.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1084    1.5350   -1.7369 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567    0.1133   -2.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9695   -3.8668   -1.1037 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1098   -3.5689    0.0731 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5999    0.0961    2.8370 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.0971    1.2998   -1.9272 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7151   -0.1544    2.0372 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9545    2.5883   -1.0028 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4510   -2.7750   -0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3601   -1.2573   -3.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667   -1.8336    0.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7540   -0.7879   -3.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1979    0.5838    3.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7812    2.6615   -0.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3041   -3.3941    0.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9832   -3.0255    1.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0513   -4.1504   -1.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6887    1.0153   -2.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1350   -0.6012   -3.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1813   -4.3877   -0.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6126   -3.5745    1.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    3.2203   -0.6943    1.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5555    1.8812   -3.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1929   -0.1082    2.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1589    3.2164   -3.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668   -1.3954    1.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3928    3.9127   -2.5865 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2492   -3.0598    0.6242 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1349   -3.2539   -0.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6112   -3.1493    1.9805 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8708    1.5616   -2.7781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662   -0.4587    2.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0775    4.2322   -2.9236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5943   -1.9814    0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7894    2.5774   -2.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567    0.1133   -2.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9165   -2.9959    1.9542 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0935   -3.3096    0.7254 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4012    0.2668    2.9975 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5883    5.8796   -3.0151 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1818   -3.1364   -0.8579 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.4248    2.2204   -2.0921 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2500   -0.4121    1.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8313    1.0972   -3.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408    0.6205    3.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1309    3.4507   -3.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4688   -1.6671    0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1080    4.7062   -2.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2741   -2.9630    0.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9987   -3.3535   -1.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9937   -3.1533    2.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8658   -0.4385   -3.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3463    0.0022   -2.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5943   -4.3110   -0.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2007   -3.8538    1.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    3.2203   -0.6943    1.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5555    1.8812   -3.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1929   -0.1082    2.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1589    3.2164   -3.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668   -1.3954    1.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3928    3.9127   -2.5865 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9656   -3.0035    1.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6125   -3.1500    1.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1346   -3.2549   -0.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8708    1.5616   -2.7781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662   -0.4587    2.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0775    4.2322   -2.9236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5943   -1.9814    0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7894    2.5774   -2.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567    0.1133   -2.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2841   -3.0694    0.4508 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0935   -3.3096    0.7254 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4012    0.2668    2.9975 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5883    5.8796   -3.0151 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1818   -3.1364   -0.8579 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.4248    2.2204   -2.0921 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2500   -0.4121    1.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8313    1.0972   -3.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408    0.6205    3.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1309    3.4507   -3.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4688   -1.6671    0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1080    4.7062   -2.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7267   -2.8538    2.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9978   -3.1540    2.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9952   -3.3553   -1.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8658   -0.4385   -3.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3463    0.0022   -2.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5943   -4.3110   -0.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2007   -3.8538    1.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    3.2203   -0.6943    1.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    1.2445   -3.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1929   -0.1082    2.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4801    2.3869   -3.8835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668   -1.3954    1.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3117    3.7731   -3.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5515   -5.6564   -2.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5836   -5.1205   -1.5499 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5903   -4.3867   -1.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4994    1.3664   -3.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662   -0.4587    2.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0280    3.6512   -3.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5943   -1.9814    0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0473    2.6307   -2.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567    0.1133   -2.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7985   -5.1959   -2.0251 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2643   -4.3096   -0.6860 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4012    0.2668    2.9975 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1208    5.0604   -4.0574 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1818   -3.1364   -0.8579 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.6318    2.8207   -2.1612 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2500   -0.4121    1.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7787    0.2641   -3.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408    0.6205    3.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4813    2.2769   -4.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4688   -1.6671    0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7374    4.7599   -2.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4137   -6.3504   -3.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5101   -5.2419   -1.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3518   -3.8354   -0.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1726   -0.6188   -3.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200    0.3304   -2.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9521   -4.1104    0.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5019   -3.2869    1.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    3.2203   -0.6943    1.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1405    0.4910   -3.9588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1929   -0.1082    2.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1745    1.3239   -4.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668   -1.3954    1.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4102    3.2618   -3.7786 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9656   -3.0035    1.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6125   -3.1500    1.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1346   -3.2549   -0.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2414    1.0435   -3.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662   -0.4587    2.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3093    2.7093   -4.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5943   -1.9814    0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3762    2.4289   -3.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567    0.1133   -2.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2841   -3.0694    0.4508 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0935   -3.3096    0.7254 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4012    0.2668    2.9975 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1182    3.7366   -5.1314 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1818   -3.1364   -0.8579 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7239    3.1486   -2.4105 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2500   -0.4121    1.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0250   -0.5873   -4.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408    0.6205    3.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3223    0.8795   -5.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4688   -1.6671    0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5135    4.3427   -3.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7267   -2.8538    2.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9978   -3.1540    2.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9952   -3.3553   -1.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5057   -0.6938   -3.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1815    0.6498   -2.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5943   -4.3110   -0.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2007   -3.8538    1.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    3.2203   -0.6943    1.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1405    0.4910   -3.9588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1929   -0.1082    2.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1745    1.3239   -4.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668   -1.3954    1.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4102    3.2618   -3.7786 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2492   -3.0598    0.6242 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1349   -3.2539   -0.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6112   -3.1493    1.9805 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2414    1.0435   -3.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662   -0.4587    2.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3093    2.7093   -4.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5943   -1.9814    0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3762    2.4289   -3.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567    0.1133   -2.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9165   -2.9959    1.9542 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0935   -3.3096    0.7254 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4012    0.2668    2.9975 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1182    3.7366   -5.1314 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1818   -3.1364   -0.8579 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7239    3.1486   -2.4105 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2500   -0.4121    1.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0250   -0.5873   -4.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408    0.6205    3.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3223    0.8795   -5.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4688   -1.6671    0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5135    4.3427   -3.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2741   -2.9630    0.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9987   -3.3535   -1.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9937   -3.1533    2.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5057   -0.6938   -3.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1815    0.6498   -2.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5943   -4.3110   -0.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2007   -3.8538    1.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    3.2203   -0.6943    1.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    1.2445   -3.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1929   -0.1082    2.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4801    2.3869   -3.8835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668   -1.3954    1.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3117    3.7731   -3.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6402   -5.2589   -2.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5893   -4.3882   -1.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5820   -5.1211   -1.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4994    1.3664   -3.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662   -0.4587    2.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0280    3.6512   -3.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5943   -1.9814    0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0473    2.6307   -2.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567    0.1133   -2.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3874   -5.7114   -2.4042 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2643   -4.3096   -0.6860 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4012    0.2668    2.9975 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1208    5.0604   -4.0574 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1818   -3.1364   -0.8579 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.6318    2.8207   -2.1612 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2500   -0.4121    1.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7787    0.2641   -3.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408    0.6205    3.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4813    2.2769   -4.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4688   -1.6671    0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7374    4.7599   -2.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5153   -5.5830   -2.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3528   -3.8388   -0.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5080   -5.2409   -1.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1726   -0.6188   -3.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200    0.3304   -2.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9521   -4.1104    0.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5019   -3.2869    1.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
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  4 13  1  0  0  0  0
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  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
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  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
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  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
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 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    3.2203   -0.6943    1.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5032    2.4056   -2.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1929   -0.1082    2.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8127    3.5868   -2.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668   -1.3954    1.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1143    2.6897   -4.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9386   -2.9663    3.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6882   -3.3238    2.6995 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0295   -2.8227    1.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4994    1.3664   -3.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662   -0.4587    2.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1182    3.7289   -3.5778 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5943   -1.9814    0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8049    1.5085   -4.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567    0.1133   -2.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7688   -2.6553    2.0983 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7617   -3.2266    1.3385 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4012    0.2668    2.9975 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2648    5.1858   -3.9109 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1818   -3.1364   -0.8579 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7788    0.2450   -5.4133 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2500   -0.4121    1.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0428    2.3058   -1.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408    0.6205    3.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8237    4.3880   -1.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4688   -1.6671    0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5727    2.8024   -5.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2832   -2.9171    4.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7869   -3.6273    3.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3537   -2.6682    0.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1726   -0.6188   -3.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200    0.3304   -2.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0745   -4.1048   -0.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9635   -4.1300    0.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    3.2203   -0.6943    1.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5032    2.4056   -2.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1929   -0.1082    2.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8127    3.5868   -2.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668   -1.3954    1.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1143    2.6897   -4.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6664   -2.6940    2.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0290   -2.8222    1.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6865   -3.3236    2.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4994    1.3664   -3.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662   -0.4587    2.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1182    3.7289   -3.5778 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5943   -1.9814    0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8049    1.5085   -4.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567    0.1133   -2.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8253   -3.0078    3.2758 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7617   -3.2266    1.3385 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4012    0.2668    2.9975 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2648    5.1858   -3.9109 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1818   -3.1364   -0.8579 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7788    0.2450   -5.4133 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2500   -0.4121    1.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0428    2.3058   -1.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408    0.6205    3.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8237    4.3880   -1.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4688   -1.6671    0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5727    2.8024   -5.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6881   -2.3917    2.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3558   -2.6665    0.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7832   -3.6271    3.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1726   -0.6188   -3.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200    0.3304   -2.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0745   -4.1048   -0.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9635   -4.1300    0.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    3.2203   -0.6943    1.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9071    1.5425   -4.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1929   -0.1082    2.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1556    2.4695   -5.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668   -1.3954    1.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1258    3.2305   -2.9938 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5515   -5.6564   -2.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5836   -5.1205   -1.5499 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5903   -4.3867   -1.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7680    1.4594   -2.9350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662   -0.4587    2.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2649    3.3135   -4.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5943   -1.9814    0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8774    2.3035   -2.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5925    0.4471   -2.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7985   -5.1959   -2.0251 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2643   -4.3096   -0.6860 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4012    0.2668    2.9975 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3392    4.4583   -5.2703 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1818   -3.1364   -0.8579 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6773    2.2286   -0.5587 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2500   -0.4121    1.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5969    0.8881   -4.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408    0.6205    3.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2748    2.5236   -6.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4688   -1.6671    0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4301    3.8891   -2.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4137   -6.3504   -3.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5101   -5.2419   -1.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3518   -3.8354   -0.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2270   -0.1203   -2.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2443    0.9375   -1.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9521   -4.1104    0.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5019   -3.2869    1.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    3.2203   -0.6943    1.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9071    1.5425   -4.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1929   -0.1082    2.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1556    2.4695   -5.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668   -1.3954    1.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1258    3.2305   -2.9938 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6402   -5.2589   -2.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5893   -4.3882   -1.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5820   -5.1211   -1.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7680    1.4594   -2.9350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662   -0.4587    2.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2649    3.3135   -4.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5943   -1.9814    0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8774    2.3035   -2.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5925    0.4471   -2.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3874   -5.7114   -2.4042 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2643   -4.3096   -0.6860 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4012    0.2668    2.9975 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3392    4.4583   -5.2703 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1818   -3.1364   -0.8579 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6773    2.2286   -0.5587 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2500   -0.4121    1.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5969    0.8881   -4.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408    0.6205    3.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2748    2.5236   -6.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4688   -1.6671    0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4301    3.8891   -2.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5153   -5.5830   -2.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3528   -3.8388   -0.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5080   -5.2409   -1.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2270   -0.1203   -2.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2443    0.9375   -1.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9521   -4.1104    0.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5019   -3.2869    1.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    3.2203   -0.6943    1.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6543    2.7256   -1.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1929   -0.1082    2.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1710    4.0277   -1.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668   -1.3954    1.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4600    3.5546   -2.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4726   -3.4001    3.9033 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6161   -3.7862    2.8993 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3688   -2.7181    2.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0405    1.8380   -2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662   -0.4587    2.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0739    4.4422   -1.8270 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5943   -1.9814    0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9434    2.2525   -2.8394 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5925    0.4471   -2.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5615   -2.7354    3.3974 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2034   -3.3420    1.7483 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4012    0.2668    2.9975 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4767    6.0482   -1.6667 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1818   -3.1364   -0.8579 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1591    1.1827   -3.9441 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2500   -0.4121    1.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5110    2.4133   -0.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408    0.6205    3.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6587    4.7084   -0.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4688   -1.6671    0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6048    3.8797   -3.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3604   -3.5669    4.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6751   -4.3184    2.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0307   -2.2734    1.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6753    0.1411   -3.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5907    0.3892   -1.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4933   -3.8242   -0.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9647   -4.3292    0.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    3.2203   -0.6943    1.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6801    2.7504   -2.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1929   -0.1082    2.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9251    3.7193   -3.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668   -1.3954    1.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3455    2.1062   -4.7776 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5515   -5.6564   -2.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5836   -5.1205   -1.5499 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5903   -4.3867   -1.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7680    1.4594   -2.9350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662   -0.4587    2.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2577    3.3972   -4.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5943   -1.9814    0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1006    1.1373   -4.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5925    0.4471   -2.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7985   -5.1959   -2.0251 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2643   -4.3096   -0.6860 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4012    0.2668    2.9975 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3248    4.5923   -5.0709 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1818   -3.1364   -0.8579 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1873   -0.4490   -4.7921 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2500   -0.4121    1.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1978    3.0123   -1.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408    0.6205    3.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8650    4.7210   -2.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4688   -1.6671    0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8250    1.8567   -5.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4137   -6.3504   -3.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5101   -5.2419   -1.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3518   -3.8354   -0.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2270   -0.1203   -2.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2443    0.9375   -1.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9521   -4.1104    0.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5019   -3.2869    1.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    3.2203   -0.6943    1.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6543    2.7256   -1.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1929   -0.1082    2.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1710    4.0277   -1.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668   -1.3954    1.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4600    3.5546   -2.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4233   -2.8202    3.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3675   -2.7181    2.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6142   -3.7864    2.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0405    1.8380   -2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662   -0.4587    2.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0739    4.4422   -1.8270 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5943   -1.9814    0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9434    2.2525   -2.8394 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5925    0.4471   -2.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3290   -3.4865    3.9608 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2034   -3.3420    1.7483 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4012    0.2668    2.9975 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4767    6.0482   -1.6667 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1818   -3.1364   -0.8579 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1591    1.1827   -3.9441 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2500   -0.4121    1.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5110    2.4133   -0.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408    0.6205    3.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6587    4.7084   -0.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4688   -1.6671    0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6048    3.8797   -3.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1957   -2.4478    4.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0309   -2.2723    1.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6725   -4.3182    2.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6753    0.1411   -3.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5907    0.3892   -1.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4933   -3.8242   -0.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9647   -4.3292    0.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    3.2203   -0.6943    1.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6801    2.7504   -2.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1929   -0.1082    2.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9251    3.7193   -3.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668   -1.3954    1.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3455    2.1062   -4.7776 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6402   -5.2589   -2.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5893   -4.3882   -1.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5820   -5.1211   -1.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7680    1.4594   -2.9350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662   -0.4587    2.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2577    3.3972   -4.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5943   -1.9814    0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1006    1.1373   -4.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5925    0.4471   -2.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3874   -5.7114   -2.4042 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2643   -4.3096   -0.6860 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4012    0.2668    2.9975 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3248    4.5923   -5.0709 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1818   -3.1364   -0.8579 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1873   -0.4490   -4.7921 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2500   -0.4121    1.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1978    3.0123   -1.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408    0.6205    3.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8650    4.7210   -2.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4688   -1.6671    0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8250    1.8567   -5.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5153   -5.5830   -2.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3528   -3.8388   -0.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5080   -5.2409   -1.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2270   -0.1203   -2.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2443    0.9375   -1.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9521   -4.1104    0.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5019   -3.2869    1.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    1.6257   -2.0399    0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3873    2.1083   -1.7454 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5371   -1.5052    0.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5291    2.8397   -1.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0388   -0.1522    2.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9145    1.0944   -2.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2492   -3.0598    0.6242 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1349   -3.2539   -0.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6112   -3.1493    1.9805 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5091    0.8699   -2.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7436   -0.5613    1.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7927    2.3328   -1.7218 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1275   -0.6870    1.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7727    0.3629   -2.6790 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567    0.1133   -2.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9165   -2.9959    1.9542 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0935   -3.3096    0.7254 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5999    0.0961    2.8370 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.2012    3.2363   -1.3199 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7151   -0.1544    2.0372 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.9626   -1.1663   -3.4570 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4510   -2.7750   -0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4074    2.5115   -1.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667   -1.8336    0.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4192    3.8036   -0.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1979    0.5838    3.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9008    0.7000   -2.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2741   -2.9630    0.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9987   -3.3535   -1.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9937   -3.1533    2.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5065    0.7745   -3.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4668   -0.6893   -3.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5943   -4.3110   -0.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2007   -3.8538    1.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    1.6257   -2.0399    0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5032    2.4056   -2.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5371   -1.5052    0.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8127    3.5868   -2.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0388   -0.1522    2.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1143    2.6897   -4.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9656   -3.0035    1.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6125   -3.1500    1.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1346   -3.2549   -0.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4994    1.3664   -3.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7436   -0.5613    1.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1182    3.7289   -3.5778 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1275   -0.6870    1.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8049    1.5085   -4.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567    0.1133   -2.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2841   -3.0694    0.4508 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0935   -3.3096    0.7254 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5999    0.0961    2.8370 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2648    5.1858   -3.9109 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7151   -0.1544    2.0372 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7788    0.2450   -5.4133 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4510   -2.7750   -0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0428    2.3058   -1.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667   -1.8336    0.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8237    4.3880   -1.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1979    0.5838    3.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5727    2.8024   -5.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7267   -2.8538    2.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9978   -3.1540    2.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9952   -3.3553   -1.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1726   -0.6188   -3.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200    0.3304   -2.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5943   -4.3110   -0.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2007   -3.8538    1.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    1.6257   -2.0399    0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5032    2.4056   -2.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5371   -1.5052    0.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8127    3.5868   -2.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0388   -0.1522    2.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1143    2.6897   -4.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2492   -3.0598    0.6242 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1349   -3.2539   -0.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6112   -3.1493    1.9805 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4994    1.3664   -3.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7436   -0.5613    1.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1182    3.7289   -3.5778 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1275   -0.6870    1.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8049    1.5085   -4.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567    0.1133   -2.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9165   -2.9959    1.9542 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0935   -3.3096    0.7254 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5999    0.0961    2.8370 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2648    5.1858   -3.9109 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7151   -0.1544    2.0372 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7788    0.2450   -5.4133 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4510   -2.7750   -0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0428    2.3058   -1.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667   -1.8336    0.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8237    4.3880   -1.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1979    0.5838    3.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5727    2.8024   -5.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2741   -2.9630    0.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9987   -3.3535   -1.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9937   -3.1533    2.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1726   -0.6188   -3.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200    0.3304   -2.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5943   -4.3110   -0.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2007   -3.8538    1.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    1.6257   -2.0399    0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3873    2.1083   -1.7454 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5371   -1.5052    0.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5291    2.8397   -1.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0388   -0.1522    2.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9145    1.0944   -2.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9656   -3.0035    1.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6125   -3.1500    1.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1346   -3.2549   -0.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5091    0.8699   -2.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7436   -0.5613    1.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7927    2.3328   -1.7218 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1275   -0.6870    1.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7727    0.3629   -2.6790 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567    0.1133   -2.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2841   -3.0694    0.4508 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0935   -3.3096    0.7254 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5999    0.0961    2.8370 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.2012    3.2363   -1.3199 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7151   -0.1544    2.0372 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.9626   -1.1663   -3.4570 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4510   -2.7750   -0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4074    2.5115   -1.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667   -1.8336    0.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4192    3.8036   -0.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1979    0.5838    3.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9008    0.7000   -2.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7267   -2.8538    2.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9978   -3.1540    2.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9952   -3.3553   -1.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5065    0.7745   -3.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4668   -0.6893   -3.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5943   -4.3110   -0.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2007   -3.8538    1.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    3.2203   -0.6943    1.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8228    0.8611   -4.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1929   -0.1082    2.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0834    1.9974   -4.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668   -1.3954    1.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    3.3592   -3.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4726   -3.4001    3.9033 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6161   -3.7862    2.8993 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3688   -2.7181    2.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.6309    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9515    0.9738   -3.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662   -0.4587    2.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4725    3.2464   -3.9144 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5943   -1.9814    0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3406    2.2228   -2.7744 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -2.2169   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7179   -0.2728   -2.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -3.5046    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5615   -2.7354    3.3974 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6151   -1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2034   -3.3420    1.7483 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.4502   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4012    0.2668    2.9975 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5610    4.6484   -4.3207 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1818   -3.1364   -0.8579 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7304    2.4010   -1.7661 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2500   -0.4121    1.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5099   -0.1078   -4.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408    0.6205    3.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2066    1.8947   -5.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4688   -1.6671    0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    4.3340   -2.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3604   -3.5669    4.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6751   -4.3184    2.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0307   -2.2734    1.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2596   -1.1507   -3.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7501   -0.2004   -3.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4933   -3.8242   -0.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9647   -4.3292    0.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol [INN-Spanish]; Oxiconazole Nitrate; Oxiconazolum [INN-Latin]

> <BRANDS>
Oxistat

> <CHEMICAL_FORMULA>
C18H13Cl4N3O

> <MOLECULAR_WEIGHT>
429.127

> <EXACT_MASS>
426.981272881

> <IUPAC_NAME>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.84

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
40.01

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.95

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

$$$$
DB00239
  -OEChem-05221216513D

 39 41  0     0  0  0  0  0  0999 V2000
    3.2203   -0.6943    1.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8228    0.8611   -4.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1929   -0.1082    2.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0834    1.9974   -4.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668   -1.3954    1.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    3.3592   -3.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
    6
