Mrv1902 04081905542D          

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M  END
> <DATABASE_ID>
DB03966

> <DATABASE_NAME>
drugbank

> <SMILES>
CO[C@@H]1[C@@H](OC(=O)C2=CC=C(C)N2)[C@@H](O)[C@H](OC2=C(Cl)C3=C(C=C2)C(O)=C(NC(=O)C2=CC(CC=C(C)C)=C(O)C=C2)C(=O)O3)OC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C35H37ClN2O11/c1-16(2)7-9-18-15-19(10-13-22(18)39)31(42)38-25-26(40)20-11-14-23(24(36)28(20)47-33(25)44)46-34-27(41)29(30(45-6)35(4,5)49-34)48-32(43)21-12-8-17(3)37-21/h7-8,10-15,27,29-30,34,37,39-41H,9H2,1-6H3,(H,38,42)/t27-,29+,30-,34-/m1/s1

> <INCHI_KEY>
FJAQNRBDVKIIKK-LFLQOBSNSA-N

> <FORMULA>
C35H37ClN2O11

> <MOLECULAR_WEIGHT>
697.128

> <EXACT_MASS>
696.208587743

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
72.30478851082665

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.00

> <JCHEM_LOGP>
4.941600984333333

> <ALOGPS_LOGS>
-5.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.243587475723201

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.151451706121189

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9299605345660744

> <JCHEM_POLAR_SURFACE_AREA>
185.86999999999998

> <JCHEM_REFRACTIVITY>
179.78760000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.28e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
seocalcitol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03966

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00847

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Clorobiocin

> <SYNONYMS>
Chlorobiocin

$$$$