Mrv1909 01132019582D          

 29 32  0  0  0  0            999 V2000
    0.7757   -0.2133    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6609   -0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1974   -0.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0548   -0.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4865   -0.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3793   -0.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2049    0.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0901   -0.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7757    0.6172    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6609    0.6248    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0901    0.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8784   -0.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4940    1.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0623    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3718    1.0389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4865   -1.4554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8784   -1.1685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7138    0.9316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4246   -0.1159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7562    0.9640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7636   -1.4080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4246   -0.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6634    1.4554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7732    1.4479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7732   -1.0389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
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  8  6  1  0  0  0  0
  9  1  1  0  0  0  0
 10 14  1  0  0  0  0
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 25 23  2  0  0  0  0
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  7  3  2  0  0  0  0
  8 11  2  0  0  0  0
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  2  4  2  0  0  0  0
  9 28  1  6  0  0  0
  3  5  1  0  0  0  0
  1 29  1  6  0  0  0
M  END
> <DATABASE_ID>
DB11647

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC3=C(C(O)=CC=C3)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)C[C@]1([H])C2

> <INCHI_IDENTIFIER>
InChI=1S/C19H17NO7/c20-18(26)14-11(22)6-9-5-8-4-7-2-1-3-10(21)12(7)15(23)13(8)16(24)19(9,27)17(14)25/h1-3,8-9,21-22,24,27H,4-6H2,(H2,20,26)/t8-,9-,19-/m0/s1

> <INCHI_KEY>
ZXFCRFYULUUSDW-OWXODZSWSA-N

> <FORMULA>
C19H17NO7

> <MOLECULAR_WEIGHT>
371.345

> <EXACT_MASS>
371.100501891

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.05622242607490549

> <JCHEM_AVERAGE_POLARIZABILITY>
35.79238365196461

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4aS,5aR,12aS)-3,10,12,12a-tetrahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide

> <ALOGPS_LOGP>
-0.38

> <JCHEM_LOGP>
0.42061423933333353

> <ALOGPS_LOGS>
-2.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.44822372990286

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.876700249955666

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2253997893100994

> <JCHEM_POLAR_SURFACE_AREA>
158.14999999999998

> <JCHEM_REFRACTIVITY>
95.1221

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.19e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
incyclinide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11647

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Incyclinide

> <SYNONYMS>
Incyclinide

> <INTERNATIONAL_BRANDS>
Metastat

$$$$