Mrv1909 01162322252D          

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M  END
> <DATABASE_ID>
DBMET01001

> <DATABASE_NAME>
drugbank

> <SMILES>
CNC(=O)C1=NC=CC(OC2=CC=C(NC(=O)N(C3OC(C(O)C(O)C3O)C(O)=O)C3=CC(=C(Cl)C=C3)C(F)(F)F)C=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H24ClF3N4O9/c1-32-23(39)18-11-15(8-9-33-18)43-14-5-2-12(3-6-14)34-26(42)35(13-4-7-17(28)16(10-13)27(29,30)31)24-21(38)19(36)20(37)22(44-24)25(40)41/h2-11,19-22,24,36-38H,1H3,(H,32,39)(H,34,42)(H,40,41)

> <INCHI_KEY>
HALZWBPBJOJUOZ-UHFFFAOYSA-N

> <FORMULA>
C27H24ClF3N4O9

> <MOLECULAR_WEIGHT>
640.95

> <EXACT_MASS>
640.1183906

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9984737970704749

> <JCHEM_AVERAGE_POLARIZABILITY>
56.72376739869138

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{1-[4-chloro-3-(trifluoromethyl)phenyl][(4-{[2-(methylcarbamoyl)pyridin-4-yl]oxy}phenyl)carbamoyl]amino}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
2.69

> <JCHEM_LOGP>
1.678133666096059

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.770386343422311

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.570866915507889

> <JCHEM_PKA_STRONGEST_BASIC>
2.8824058860887307

> <JCHEM_POLAR_SURFACE_AREA>
190.77999999999994

> <JCHEM_REFRACTIVITY>
145.16369999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.70e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{[6-(4-aminobenzenesulfonamido)pyridin-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01001

> <NAME>
Sorafenib beta-D-Glucuronide

> <CAS_NUMBER>
1130164-93-0

> <UNII>
MAH64YSY9K

$$$$