Mrv1909 02142319532D          

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    3.9641   -8.1852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB13101

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C=C(C=N1)C1=CC=C(C=C1)S(=O)(=O)N1C=CC(\C=C\C(=O)NC2=CC=CC=C2N)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H21N5O3S/c1-27-16-19(14-25-27)18-7-9-20(10-8-18)32(30,31)28-13-12-17(15-28)6-11-23(29)26-22-5-3-2-4-21(22)24/h2-16H,24H2,1H3,(H,26,29)/b11-6+

> <INCHI_KEY>
PRXXYMVLYKJITB-IZZDOVSWSA-N

> <FORMULA>
C23H21N5O3S

> <MOLECULAR_WEIGHT>
447.51

> <EXACT_MASS>
447.13651073

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00017176563145270248

> <JCHEM_AVERAGE_POLARIZABILITY>
47.92256656907104

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-N-(2-aminophenyl)-3-{1-[4-(1-methyl-1H-pyrazol-4-yl)benzenesulfonyl]-1H-pyrrol-3-yl}prop-2-enamide

> <ALOGPS_LOGP>
2.87

> <JCHEM_LOGP>
2.825805759000001

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.368613946501277

> <JCHEM_PKA_STRONGEST_BASIC>
3.2357459060243863

> <JCHEM_POLAR_SURFACE_AREA>
112.01

> <JCHEM_REFRACTIVITY>
137.85629999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.79e-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>
DB13101

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
4SC-202

$$$$