Mrv1718001191818512D          

 17 19  0  0  0  0            999 V2000
   -0.0976   -0.6026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7347   -0.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5871   -0.1155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4912    0.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2782    0.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0930    1.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8659    1.2627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3725   -0.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5802   -0.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8854    1.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6514    1.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1290    0.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9072    0.3733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6584   -1.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1400   -1.6634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4573   -1.1560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4573    1.6634    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  9  2  1  0  0  0  0
  5  3  2  0  0  0  0
  8  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14  8  1  0  0  0  0
 12  9  2  0  0  0  0
 12 10  1  0  0  0  0
 17 10  1  0  0  0  0
 13 11  1  0  0  0  0
 15 14  2  0  0  0  0
 16 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13978

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=O)C1CCCC2=C1NC1=C2C=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H13ClN2O/c14-7-4-5-11-10(6-7)8-2-1-3-9(13(15)17)12(8)16-11/h4-6,9,16H,1-3H2,(H2,15,17)

> <INCHI_KEY>
FUZYTVDVLBBXDL-UHFFFAOYSA-N

> <FORMULA>
C13H13ClN2O

> <MOLECULAR_WEIGHT>
248.71

> <EXACT_MASS>
248.0716407

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
26.061328800656486

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-chloro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide

> <ALOGPS_LOGP>
2.76

> <JCHEM_LOGP>
2.4641097146666664

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.614641675185535

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.73351737604116

> <JCHEM_PKA_STRONGEST_BASIC>
-2.644555708755251

> <JCHEM_POLAR_SURFACE_AREA>
58.879999999999995

> <JCHEM_REFRACTIVITY>
67.37110000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-chloro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13978

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Selisistat

> <SYNONYMS>
rac-6-Chloro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide; Selisistat

$$$$