13103864
  -OEChem-07091915063D

 27 29  0     0  0  0  0  0  0999 V2000
    4.9947    0.4058    0.0035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3649   -1.1761   -0.0040 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9488   -0.6771   -0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6489   -0.6050   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3116    0.6754   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9360    0.7655   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3865    1.8120   -0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9494    1.8491   -0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9831   -1.6460   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6857    1.0131    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7354   -1.5150   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2891    1.1791    0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6848    0.0414    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3318   -1.2959    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0625   -1.0905    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3406    0.2643    0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3931   -2.1932   -0.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8710    2.7896   -0.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3796    2.8517   -0.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7326   -2.7064   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9855    2.0612    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5442   -2.5876   -0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5444    2.2383    0.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0922   -2.0713    0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8688   -1.8173    0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3684    0.6140    0.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0536    1.3766    0.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 17  1  0  0  0  0
  3  5  2  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  2  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 14  2  0  0  0  0
  9 20  1  0  0  0  0
 10 13  2  0  0  0  0
 10 21  1  0  0  0  0
 11 15  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 14 24  1  0  0  0  0
 15 16  2  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00684

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC1=CC=C2NC3=CC=CC=C3C=CC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H11NO/c16-12-7-8-14-11(9-12)6-5-10-3-1-2-4-13(10)15-14/h1-9,15-16H

> <INCHI_KEY>
FKCUOSGTQJAUQX-UHFFFAOYSA-N

> <FORMULA>
C14H11NO

> <MOLECULAR_WEIGHT>
209.2432

> <EXACT_MASS>
209.084063979

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
23.07817204120193

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,9,11,13-heptaen-6-ol

> <ALOGPS_LOGP>
3.48

> <JCHEM_LOGP>
3.4762014889999993

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.87950914117504

> <JCHEM_PKA_STRONGEST_BASIC>
1.7719148677675591

> <JCHEM_POLAR_SURFACE_AREA>
32.26

> <JCHEM_REFRACTIVITY>
65.92190000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,9,11,13-heptaen-6-ol

> <JCHEM_VEBER_RULE>
1

$$$$