TTR
  Mrv0541 02241214142D          

 17 19  0  0  0  0            999 V2000
    1.8303    0.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5754    0.8675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7684    1.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2164    0.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4713   -0.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6086    0.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1961   -0.8436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1961   -1.6686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9106   -2.0811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5184   -2.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8635   -0.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1606    1.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6705   -0.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9676    0.8675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2225    0.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2783   -0.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5333   -1.3148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08655

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(=O)N1C2=CC=CC=C2C2=C1C(=O)CCC2

> <INCHI_IDENTIFIER>
InChI=1S/C14H13NO2/c1-9(16)15-12-7-3-2-5-10(12)11-6-4-8-13(17)14(11)15/h2-3,5,7H,4,6,8H2,1H3

> <INCHI_KEY>
MIGJEXKBUJPKJF-UHFFFAOYSA-N

> <FORMULA>
C14H13NO2

> <MOLECULAR_WEIGHT>
227.2585

> <EXACT_MASS>
227.094628665

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-4.829894628243888e-10

> <JCHEM_AVERAGE_POLARIZABILITY>
24.518653740217744

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-acetyl-2,3,4,9-tetrahydro-1H-carbazol-1-one

> <ALOGPS_LOGP>
2.70

> <JCHEM_LOGP>
1.6196968943333339

> <ALOGPS_LOGS>
-3.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.566262116203095

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.310814751150353

> <JCHEM_PKA_STRONGEST_BASIC>
-4.211557569994742

> <JCHEM_POLAR_SURFACE_AREA>
39.07

> <JCHEM_REFRACTIVITY>
64.561

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.88e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08655

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
9-ACETYL-2,3,4,9-TETRAHYDRO-1H-CARBAZOL-1-ONE

$$$$