9816485
  -OEChem-09201912483D

 33 35  0     1  0  0  0  0  0999 V2000
   -0.5522   -0.6545    2.4931 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0819    2.9023    0.8569 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0394    0.9161    0.1384 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1785    2.8298    0.8322 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7761   -1.5678    1.4229 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5377   -2.1055    0.8679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5862   -0.9281    0.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4739   -1.1644    0.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1645    0.2646   -0.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2611    0.2037   -0.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7818   -1.5281   -0.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7040   -1.7552   -0.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9477    0.8421   -1.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2984    0.9155   -0.7956 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0615    2.2594    0.5925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5505   -0.9486   -1.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7085   -1.0292   -0.8769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1335    0.2367   -1.6992 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5047    0.3113   -1.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3373   -2.4050    1.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3074   -2.9304    0.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1028   -2.5300    1.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1241   -2.4553    0.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8865   -2.8074   -0.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6315    1.7608   -1.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1671    1.9564   -1.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4731   -1.4236   -1.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0195   -1.1129    3.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6411   -1.5112   -1.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7285    0.6886   -2.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2735    0.8889   -1.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2429    3.7843    1.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0548    2.3254    0.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 28  1  0  0  0  0
  2 15  2  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 15  1  0  0  0  0
  4 15  1  0  0  0  0
  4 32  1  0  0  0  0
  4 33  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 11 16  1  0  0  0  0
 11 23  1  0  0  0  0
 12 17  1  0  0  0  0
 12 24  1  0  0  0  0
 13 18  1  0  0  0  0
 13 25  1  0  0  0  0
 14 19  1  0  0  0  0
 14 26  1  0  0  0  0
 16 18  2  0  0  0  0
 16 27  1  0  0  0  0
 17 19  2  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01408

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC(=O)N1C2=CC=CC=C2C[C@@H](O)C2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C15H14N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8,14,18H,9H2,(H2,16,19)/t14-/m1/s1

> <INCHI_KEY>
BMPDWHIDQYTSHX-CQSZACIVSA-N

> <FORMULA>
C15H14N2O2

> <MOLECULAR_WEIGHT>
254.2839

> <EXACT_MASS>
254.105527702

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
26.551467941523214

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(10R)-10-hydroxy-2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaene-2-carboxamide

> <ALOGPS_LOGP>
1.26

> <JCHEM_LOGP>
1.7317409759999998

> <ALOGPS_LOGS>
-2.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.966328258863756

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.100105594069579

> <JCHEM_PKA_STRONGEST_BASIC>
-3.189770696803096

> <JCHEM_POLAR_SURFACE_AREA>
66.56

> <JCHEM_REFRACTIVITY>
72.28690000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.54e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(9S)-9-hydroxy-2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaene-2-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$