Mrv2304 09082320282D          

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M  END
> <DATABASE_ID>
DB18059

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@]1(O)CC[C@@H](CC1)NS(=O)(=O)C1=CC=C(C=C1)C1=CC=C(Cl)C=C1C#N

> <INCHI_IDENTIFIER>
InChI=1S/C20H21ClN2O3S/c1-20(24)10-8-17(9-11-20)23-27(25,26)18-5-2-14(3-6-18)19-7-4-16(21)12-15(19)13-22/h2-7,12,17,23-24H,8-11H2,1H3/t17-,20+

> <INCHI_KEY>
PHOYDFRXZMNHIF-IRJFHVNHSA-N

> <FORMULA>
C20H21ClN2O3S

> <MOLECULAR_WEIGHT>
404.91

> <EXACT_MASS>
404.0961414

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0016779152682238397

> <JCHEM_AVERAGE_POLARIZABILITY>
42.83213942373277

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4'-chloro-2'-cyano-N-[(1r,4r)-4-hydroxy-4-methylcyclohexyl]-[1,1'-biphenyl]-4-sulfonamide

> <JCHEM_LOGP>
3.6034475510000004

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.056555038164152

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.10580541150038

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7745006323587154

> <JCHEM_POLAR_SURFACE_AREA>
90.19

> <JCHEM_REFRACTIVITY>
106.0971

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4'-chloro-2'-cyano-N-[(1r,4r)-4-hydroxy-4-methylcyclohexyl]-[1,1'-biphenyl]-4-sulfonamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB18059

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
MBS-2320

> <SYNONYMS>
(1,1'-BIPHENYL)-4-SULFONAMIDE, 4'-CHLORO-2'-CYANO-N-(TRANS-4-HYDROXY-4-METHYLCYCLOHEXYL)-; 1-METHYL-TRANS-4-(((4'-CHLORO-2'-CYANO-1,1'-BIPHENYL-4-YL)SULFONYL)AMINO)CYCLOHEXANOL; 4'-chloro-2'-cyano-N-(trans-4-hydroxy-4-methylcyclohexyl)-biphenyl-4-sulfonamide

$$$$