Mrv1909 08272120222D          

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    2.1799   -0.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1799   -1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9477   -0.2316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET03410

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(O)[C@@]1(O)CCC2=C(C1)C(O)=C1C(=O)C3=C(C(OOC4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)=CC=C3)C(=O)C1=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C26H26O14/c1-8(27)26(37)6-5-9-11(7-26)18(30)14-15(16(9)28)19(31)13-10(17(14)29)3-2-4-12(13)39-40-25-22(34)20(32)21(33)23(38-25)24(35)36/h2-4,8,20-23,25,27-28,30,32-34,37H,5-7H2,1H3,(H,35,36)/t8?,20-,21-,22+,23-,25?,26+/m0/s1

> <INCHI_KEY>
MARXASWZFUHFFL-QFGOECGOSA-N

> <FORMULA>
C26H26O14

> <MOLECULAR_WEIGHT>
562.48

> <EXACT_MASS>
562.132255517

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0183837128777877

> <JCHEM_AVERAGE_POLARIZABILITY>
53.32088837354909

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-{[(8R)-6,8,11-trihydroxy-8-(1-hydroxyethyl)-5,12-dioxo-5,7,8,9,10,12-hexahydrotetracen-1-yl]peroxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.29

> <JCHEM_LOGP>
1.2270968893333327

> <ALOGPS_LOGS>
-2.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.741522514741517

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6369763603272003

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3979795093216674

> <JCHEM_POLAR_SURFACE_AREA>
240.73999999999995

> <JCHEM_REFRACTIVITY>
130.20809999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.40e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-{[(8R)-6,8,11-trihydroxy-8-(1-hydroxyethyl)-5,12-dioxo-9,10-dihydro-7H-tetracen-1-yl]peroxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03410

> <NAME>
Demethyl deoxydaunorubicinol aglycone-4-O-β-glucuronide

$$$$