11808929
  -OEChem-03232016133D

 37 40  0     1  0  0  0  0  0999 V2000
   -1.8620    2.2883    1.0581 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0038    2.1683   -0.6980 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1618   -2.5884   -0.2247 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5248   -1.6146    0.1072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6414    0.2208   -0.2370 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0815   -1.0208    0.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9731    1.4746    0.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5846   -1.1013    0.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7915    0.0610    0.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4790    1.3535    0.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4004   -0.0470    0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5224    0.1413   -1.7632 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1913   -1.3194    0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9751   -2.3596    0.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5945   -2.4704    0.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4670    1.1209   -0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9292    0.9872   -0.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6580   -1.4783   -0.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5099   -0.2772   -0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9000   -0.4056    0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7359    2.1303   -0.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7025    0.7355    0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1215    2.0009   -0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7146    0.2802   -0.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5550   -1.9162    0.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3264   -0.9956    1.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4178    1.7004    1.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1525    2.3341   -0.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4822    0.1387   -2.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0042   -0.7667   -2.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0199    0.9985   -2.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5741   -3.2646    0.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1526   -3.4630    0.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3046    3.1263   -0.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7840    0.6561    0.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7486    2.8875    0.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4861   -1.4804    0.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 16  2  0  0  0  0
  3 18  2  0  0  0  0
  4 20  1  0  0  0  0
  4 37  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 10  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 13  2  0  0  0  0
 11 16  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  2  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 21 34  1  0  0  0  0
 22 23  1  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15644

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[C@@H]1CC(=O)C2=C3C(=O)C4=C(C(O)=CC=C4)C(=O)C3=CC=C2C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H14O4/c1-9-7-10-5-6-12-17(15(10)14(21)8-9)19(23)11-3-2-4-13(20)16(11)18(12)22/h2-6,9,20H,7-8H2,1H3/t9-/m0/s1

> <INCHI_KEY>
ZAWXOCUFQSQDJS-VIFPVBQESA-N

> <FORMULA>
C19H14O4

> <MOLECULAR_WEIGHT>
306.317

> <EXACT_MASS>
306.089208931

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.13065546446670037

> <JCHEM_AVERAGE_POLARIZABILITY>
32.07128970832196

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S)-8-hydroxy-3-methyl-1,2,3,4,7,12-hexahydrotetraphene-1,7,12-trione

> <ALOGPS_LOGP>
3.72

> <JCHEM_LOGP>
3.8600387016666664

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.668057926812406

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.823064350654258

> <JCHEM_PKA_STRONGEST_BASIC>
-6.044701994278991

> <JCHEM_POLAR_SURFACE_AREA>
71.44

> <JCHEM_REFRACTIVITY>
85.94920000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ochromycinone

> <JCHEM_VEBER_RULE>
0

$$$$