9881504
  -OEChem-09201912393D

 33 35  0     1  0  0  0  0  0999 V2000
    0.5539    0.6539   -2.4934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0820   -2.9016   -0.8579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0395   -0.9159   -0.1383 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1786   -2.8293   -0.8324 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7764    1.5676   -1.4229 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5381    2.1049   -0.8695 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5861    0.9282   -0.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4741    1.1641   -0.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1643   -0.2643    0.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2613   -0.2037    0.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7818    1.5279    0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7042    1.7550    0.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9472   -0.8421    1.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2983   -0.9153    0.7961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0616   -2.2590   -0.5929 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504    0.9483    1.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7083    1.0291    0.8772 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1331   -0.2367    1.6997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5044   -0.3111    1.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3376    2.4049   -1.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1031    2.5281   -1.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3087    2.9307   -0.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1243    2.4549   -0.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8868    2.8070    0.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6309   -1.7607    1.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1667   -1.9561    1.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4731    1.4231    1.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0217    1.1121   -3.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6408    1.5112    1.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7279   -0.6886    2.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2731   -0.8886    1.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2431   -3.7836   -1.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0548   -2.3249   -0.7694 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>
DB14575

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC(=O)N1C2=CC=CC=C2[C@@H](O)CC2=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-/m0/s1

> <INCHI_KEY>
BMPDWHIDQYTSHX-AWEZNQCLSA-N

> <FORMULA>
C15H14N2O2

> <MOLECULAR_WEIGHT>
254.2839

> <EXACT_MASS>
254.105527702

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
26.44567819417623

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(9S)-9-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

$$$$