118892432
  -OEChem-04202011453D

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M  END
> <DATABASE_ID>
DB15672

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/GTQTUABHRCWVLL-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
CS(=O)(=O)CCCN1C(CN2C(=O)N(CC(F)(F)F)C3=C2C=NC=C3)=CC2=C1C=CC(Cl)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C21H20ClF3N4O3S/c1-33(31,32)8-2-7-27-16(10-14-9-15(22)3-4-17(14)27)12-28-19-11-26-6-5-18(19)29(20(28)30)13-21(23,24)25/h3-6,9-11H,2,7-8,12-13H2,1H3

> <INCHI_KEY>
GTQTUABHRCWVLL-UHFFFAOYSA-N

> <FORMULA>
C21H20ClF3N4O3S

> <MOLECULAR_WEIGHT>
500.92

> <EXACT_MASS>
500.0896739

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0005384189613955758

> <JCHEM_AVERAGE_POLARIZABILITY>
46.71401252741351

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[5-chloro-1-(3-methanesulfonylpropyl)-1H-indol-2-yl]methyl}-1-(2,2,2-trifluoroethyl)-1H,2H,3H-imidazo[4,5-c]pyridin-2-one

> <ALOGPS_LOGP>
3.16

> <JCHEM_LOGP>
2.2834412049999995

> <ALOGPS_LOGS>
-5.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.850980038195296

> <JCHEM_PKA_STRONGEST_BASIC>
3.7313542527667254

> <JCHEM_POLAR_SURFACE_AREA>
75.51

> <JCHEM_REFRACTIVITY>
118.14429999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.15e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(argentiooxy)silver

> <JCHEM_VEBER_RULE>
0

$$$$