8CA
  Mrv0541 02241213192D          

 23 26  0  0  0  0            999 V2000
   -1.4057   -1.3891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9577   -0.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7647   -0.9476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7027    0.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2548    0.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9998    1.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1929    1.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6408    0.9647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    0.9647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7362    1.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5432    1.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7981    0.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2461    0.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4391    0.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2283   -0.3048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8958    0.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2283   -1.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4861   -1.5423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2006   -1.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9151   -1.5423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9151   -2.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2006   -2.7798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4861   -2.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  4  1  0  0  0  0
  3  2  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  0  0  0  0
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 14  9  2  0  0  0  0
 15 14  1  0  0  0  0
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 16  4  2  0  0  0  0
 16  8  1  0  0  0  0
 17 15  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 18  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07283

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)C1=C2N(CC3=CC=CC=C3)C3=C(CCCC3)C2=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H19NO2/c22-20(23)17-11-6-10-16-15-9-4-5-12-18(15)21(19(16)17)13-14-7-2-1-3-8-14/h1-3,6-8,10-11H,4-5,9,12-13H2,(H,22,23)

> <INCHI_KEY>
VDOXYKGIKBUISK-UHFFFAOYSA-N

> <FORMULA>
C20H19NO2

> <MOLECULAR_WEIGHT>
305.3704

> <EXACT_MASS>
305.141578857

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9996604326071389

> <JCHEM_AVERAGE_POLARIZABILITY>
33.970037043280826

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-benzyl-2,3,4,9-tetrahydro-1H-carbazole-8-carboxylic acid

> <ALOGPS_LOGP>
4.22

> <JCHEM_LOGP>
4.894087769666667

> <ALOGPS_LOGS>
-4.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.531073477505321

> <JCHEM_POLAR_SURFACE_AREA>
42.23

> <JCHEM_REFRACTIVITY>
91.42370000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.29e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07283

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
9-benzyl-2,3,4,9-tetrahydro-1H-carbazole-8-carboxylic acid

$$$$