Mrv1902 02051922492D          

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   -2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET00297

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)NC(=O)NS(=O)(=O)C1=CNC=CC1=NC1=CC=CC(CO)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H20N4O4S/c1-11(2)18-16(22)20-25(23,24)15-9-17-7-6-14(15)19-13-5-3-4-12(8-13)10-21/h3-9,11,21H,10H2,1-2H3,(H,17,19)(H2,18,20,22)

> <INCHI_KEY>
WCYVLAMJCQZUCR-UHFFFAOYSA-N

> <FORMULA>
C16H20N4O4S

> <MOLECULAR_WEIGHT>
364.419

> <EXACT_MASS>
364.120525838

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
36.62980270288348

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(4-{[3-(hydroxymethyl)phenyl]imino}-1,4-dihydropyridin-3-yl)sulfonyl]-3-(propan-2-yl)urea

> <ALOGPS_LOGP>
0.49

> <JCHEM_LOGP>
0.8562765664508057

> <ALOGPS_LOGS>
-3.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.596249600099785

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.435178826820406

> <JCHEM_PKA_STRONGEST_BASIC>
3.7476703777890648

> <JCHEM_POLAR_SURFACE_AREA>
119.88999999999999

> <JCHEM_REFRACTIVITY>
97.62899999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.98e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-({3-[(isopropyl-C-hydroxycarbonimidoyl)aminosulfonyl]-1H-pyridin-4-ylidene}amino)benzoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00297

> <NAME>
Torasemide M1 (hydroxytorsemide)

> <UNII>
JP35BY96VZ

$$$$