95198701
  -OEChem-05252012253D

 35 38  0     1  0  0  0  0  0999 V2000
    2.7656    1.7925   -0.7449 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    0.2551   -0.2073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7047   -1.7117    0.0864 N   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3712   -1.1478   -0.2461 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2914    0.3603   -0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2418   -1.8263    0.5640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4670    1.1333    0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7547   -0.9439   -0.6028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8182    0.4776   -0.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0257    0.9804    0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1014   -1.1714    0.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1998    0.1466    0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8195   -3.1250   -0.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3834    2.5160    0.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0253    2.3679    0.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2523   -2.0530    0.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1429    3.1291    0.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5541    0.6781   -0.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5087   -1.6394    0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7462   -0.2184   -0.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1767   -1.3071   -1.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1840   -2.8828    0.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4576   -1.7945    1.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7377   -1.4061   -0.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5755   -0.9244   -1.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2442    0.4581    0.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4873    1.0732   -0.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1571   -3.7528    0.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5962   -3.2918   -1.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8325   -3.4949   -0.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2856    3.1194    0.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9683    2.8875    0.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0783   -3.1032    0.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0826    4.2018    0.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3540   -2.3128    0.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2 20  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 18  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 17  2  0  0  0  0
 14 31  1  0  0  0  0
 15 17  1  0  0  0  0
 15 32  1  0  0  0  0
 16 19  2  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
 19 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03130

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]12CC3=C(C(=O)C(=O)C=C3)C3=CC=CC(CCN1C)=C23

> <INCHI_IDENTIFIER>
InChI=1S/C17H15NO2/c1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12/h2-6,13H,7-9H2,1H3/t13-/m1/s1

> <INCHI_KEY>
TWHAIXCLQAPZLR-CYBMUJFWSA-N

> <FORMULA>
C17H15NO2

> <MOLECULAR_WEIGHT>
265.312

> <EXACT_MASS>
265.110278727

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9668057899071018

> <JCHEM_AVERAGE_POLARIZABILITY>
28.797950912748096

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(9R)-10-methyl-10-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(16),2(7),5,13(17),14-pentaene-3,4-dione

> <JCHEM_LOGP>
2.8074607739999986

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.464276904198421

> <JCHEM_POLAR_SURFACE_AREA>
37.38

> <JCHEM_REFRACTIVITY>
79.704

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(9R)-4-methoxy-10-methyl-10-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(16),2(7),3,5,13(17),14-hexaen-3-ol

> <JCHEM_VEBER_RULE>
1

$$$$