6450546
  -OEChem-10061700073D

 37 39  0     0  0  0  0  0  0999 V2000
   -1.2822    2.6225    0.8066 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.5098    2.6947   -0.5518 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5114   -4.0907   -0.3821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4530   -3.3912    0.2488 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3526   -0.1450    1.6383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5423   -1.5876   -0.3295 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0770    0.1687   -0.5726 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6712    0.4079    0.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8410   -0.2470   -0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6617   -0.5858    0.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2278   -1.8021   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7020    1.8058    0.3297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0450    0.4289   -0.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3062   -0.4295    0.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8991    2.4954    0.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0515    1.8155   -0.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6302   -3.1030   -0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7688   -0.2016   -0.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1466   -0.0592    0.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4737    0.3536   -0.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2493    0.5708   -1.5513 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0315    0.3135    0.8411 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6246    0.7533   -1.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4069    0.4962    0.9858 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2033    0.7160   -0.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2014   -2.3066   -0.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9363   -0.1115   -0.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1279   -0.5051    1.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9268    3.5755    0.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6362   -0.1187   -1.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7420    0.2122   -1.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8086    0.6019   -2.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4852    0.1491    1.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0839   -4.9737   -0.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2448    0.9245   -2.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8591    0.4675    1.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2741    0.8582   -0.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 34  1  0  0  0  0
  4 17  2  0  0  0  0
  5 19  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 26  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 17  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  2  0  0  0  0
 13 27  1  0  0  0  0
 14 18  2  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 15 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 30  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 32  1  0  0  0  0
 22 24  2  0  0  0  0
 22 33  1  0  0  0  0
 23 25  2  0  0  0  0
 23 35  1  0  0  0  0
 24 25  1  0  0  0  0
 24 36  1  0  0  0  0
 25 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06741

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/WZBNEZWCNKUOSM-VOTSOKGWSA-N/SDF?record_type=3d

> <SMILES>
OC(=O)C1=C(\C=C\C(=O)NC2=CC=CC=C2)C2=C(Cl)C=C(Cl)C=C2N1

> <INCHI_IDENTIFIER>
InChI=1S/C18H12Cl2N2O3/c19-10-8-13(20)16-12(17(18(24)25)22-14(16)9-10)6-7-15(23)21-11-4-2-1-3-5-11/h1-9,22H,(H,21,23)(H,24,25)/b7-6+

> <INCHI_KEY>
WZBNEZWCNKUOSM-VOTSOKGWSA-N

> <FORMULA>
C18H12Cl2N2O3

> <MOLECULAR_WEIGHT>
375.21

> <EXACT_MASS>
374.0224977

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
36.96840346914708

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,6-dichloro-3-[(1E)-2-(phenylcarbamoyl)eth-1-en-1-yl]-1H-indole-2-carboxylic acid

> <ALOGPS_LOGP>
4.18

> <JCHEM_LOGP>
4.454823534999999

> <ALOGPS_LOGS>
-5.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.346621682859162

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.044764704754603

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9629497785244188

> <JCHEM_POLAR_SURFACE_AREA>
82.19

> <JCHEM_REFRACTIVITY>
99.16699999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.20e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gavestinel

> <JCHEM_VEBER_RULE>
0

$$$$