5113032
  -OEChem-01191818513D

 30 32  0     1  0  0  0  0  0999 V2000
    5.1303   -0.8609    0.5473 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5570    0.8964    1.6091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1715    1.3243   -0.5919 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2680    1.4676    0.1806 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4253    0.1679   -0.6628 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9496    0.2066   -0.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9155   -1.2933   -0.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1327   -0.8606   -0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6576   -2.2448    0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1805   -2.2394    0.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1998   -0.3677   -0.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1463    1.0036   -0.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0669    0.8751    0.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4514   -0.9535    0.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2852    1.8169   -0.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5978   -0.1510    0.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5136    1.2129   -0.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6895    0.6849   -1.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7515   -1.6635   -1.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9948   -1.3505   -0.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4258   -2.8201   -0.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1665   -2.7447    0.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5673   -3.2587    0.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3965   -1.9314    1.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5089    2.2501   -0.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5174   -2.0177    0.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2216    2.8788   -0.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4088    1.8313   -0.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7977    1.9719    0.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6731    1.4235   -0.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 13  2  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  3 25  1  0  0  0  0
  4 13  1  0  0  0  0
  4 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  2  0  0  0  0
  7 10  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 26  1  0  0  0  0
 15 17  2  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 17 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13978

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$