Mrv0541 02231217192D          

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M  END
> <DATABASE_ID>
DB03966

> <DATABASE_NAME>
drugbank

> <SMILES>
CO[C@H]1[C@H](OC(=O)c2ccc(C)n2)[C@@H](O)[C@H](OC2=CC=C3C(O)=C(NC(=O)C4=CC=C(O)C(CC=C(C)C)=C4)C(=O)OC3=C2Cl)OC1(C)C

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
71.69573376392914

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
695.200762711

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C35H36ClN2O11

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4R,5R,6S)-6-[(8-chloro-4-hydroxy-3-{[4-hydroxy-3-(3-methylbut-2-en-1-yl)benzene]amido}-2-oxo-2H-chromen-7-yl)oxy]-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl 5-methylpyrrole-2-carboxylate

> <ALOGPS_LOGP>
5.00

> <JCHEM_LOGP>
4.51282819

> <ALOGPS_LOGS>
-5.33

> <JCHEM_MASS>
696.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.251774436626397

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.506690647049918

> <JCHEM_PKA_STRONGEST_BASIC>
3.274366554223749

> <JCHEM_POLAR_SURFACE_AREA>
182.96999999999997

> <JCHEM_REFRACTIVITY>
177.7212

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.28e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4R,5R,6S)-6-({8-chloro-4-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)benzamido]-2-oxochromen-7-yl}oxy)-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl 5-methylpyrrole-2-carboxylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03966

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Clorobiocin

$$$$