Mrv1909 03232020132D          

 23 26  0  0  1  0            999 V2000
    4.2220   -1.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4996   -1.6820    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7932   -1.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0709   -1.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3645   -1.2281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0550   -2.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6263   -2.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6423   -1.6267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5785   -4.9261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7454   -3.7303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7614   -2.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4837   -2.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
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  7 19  1  0  0  0  0
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  6 22  1  0  0  0  0
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  2 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15644

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB15644

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Ochromycinone

> <SYNONYMS>
(+)-ochromycinone; (3s)-3.beta.-methyl-8-hydroxy-1,2,3,4,7,12-hexahydrobenzo(a)anthracene-1,7,12-trione; Benz(a)anthracene-1,7,12(2h)-trione, 3,4-dihydro-8-hydroxy-3-methyl-, (s)-

$$$$