25052023
  -OEChem-05201910593D

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M  END
> <DATABASE_ID>
DB15207

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=C(N(CCO)C=C1C(=O)NC1=CC=C(C=C1)S(C)(=O)=O)C1=C(C=CC=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C22H21F3N2O4S/c1-14-18(21(29)26-15-7-9-16(10-8-15)32(2,30)31)13-27(11-12-28)20(14)17-5-3-4-6-19(17)22(23,24)25/h3-10,13,28H,11-12H2,1-2H3,(H,26,29)

> <INCHI_KEY>
NOSNHVJANRODGR-UHFFFAOYSA-N

> <FORMULA>
C22H21F3N2O4S

> <MOLECULAR_WEIGHT>
466.48

> <EXACT_MASS>
466.117412827

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
45.47097249876737

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(2-hydroxyethyl)-N-(4-methanesulfonylphenyl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide

> <ALOGPS_LOGP>
3.31

> <JCHEM_LOGP>
3.4773936869999997

> <ALOGPS_LOGS>
-4.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.56873729436997

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.967204971244868

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6034647318524398

> <JCHEM_POLAR_SURFACE_AREA>
88.4

> <JCHEM_REFRACTIVITY>
117.57150000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.75e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

$$$$