3503
  -OEChem-12072215413D

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M  END
> <DATABASE_ID>
DB13044

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)C1=C(O)C(O)=C(C=O)C2=C(O)C(=C(C)C=C12)C1=C(O)C2=C(C=C1C)C(C(C)C)=C(O)C(O)=C2C=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H30O8/c1-11(2)19-15-7-13(5)21(27(35)23(15)17(9-31)25(33)29(19)37)22-14(6)8-16-20(12(3)4)30(38)26(34)18(10-32)24(16)28(22)36/h7-12,33-38H,1-6H3

> <INCHI_KEY>
QBKSWRVVCFFDOT-UHFFFAOYSA-N

> <FORMULA>
C30H30O8

> <MOLECULAR_WEIGHT>
518.5544

> <EXACT_MASS>
518.194067936

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.8493430877111524e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
55.98057046137135

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,1',6,6',7,7'-hexahydroxy-3,3'-dimethyl-5,5'-bis(propan-2-yl)-[2,2'-binaphthalene]-8,8'-dicarbaldehyde

> <ALOGPS_LOGP>
4.49

> <JCHEM_LOGP>
8.019898530666666

> <ALOGPS_LOGS>
-5.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.319379013157306

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.799881811289805

> <JCHEM_PKA_STRONGEST_BASIC>
-6.149501497054317

> <JCHEM_POLAR_SURFACE_AREA>
155.52

> <JCHEM_REFRACTIVITY>
147.612

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.85e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(-)-gossypol

> <JCHEM_VEBER_RULE>
0

$$$$