853608
  -OEChem-10051721253D

 30 32  0     0  0  0  0  0  0999 V2000
    3.0332   -1.1374    0.2590 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2752   -2.7512   -0.6191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0162   -0.9748   -0.0218 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3297    1.2549   -0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0599    2.5568   -0.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9614    0.0237   -0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4894    2.3985    0.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0667    1.0380   -0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1846    1.1941   -0.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2739   -0.3479    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4157   -0.0996    0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1755    1.9139   -0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5888   -0.8579   -0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2547   -2.3582   -0.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4706    1.3985   -0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6723    0.0275   -0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7396   -3.2788    0.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0844    2.9109   -1.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5379    3.3153    0.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0609    3.3118    0.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4621    2.2637    1.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1902    1.0906    0.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2833    1.3264   -1.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0272    2.9905   -0.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8010   -1.9187   -0.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3213    2.0738   -0.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6847   -0.3679   -0.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4799   -3.5989   -0.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2079   -2.8316    1.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2068   -4.1705    0.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 14  2  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 13  2  0  0  0  0
 12 15  1  0  0  0  0
 12 24  1  0  0  0  0
 13 16  1  0  0  0  0
 13 25  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  2  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08655

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$