82A
  Mrv0541 02241213192D          

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M  END
> <DATABASE_ID>
DB07264

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](CO)(NC(=O)C1=CC(=CN1)C1=NNC=C1C1=CC=CC(Cl)=C1)C1=CC(Cl)=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H17Cl2FN4O2/c23-15-3-1-2-12(6-15)16-10-27-29-21(16)14-8-19(26-9-14)22(31)28-20(11-30)13-4-5-18(25)17(24)7-13/h1-10,20,26,30H,11H2,(H,27,29)(H,28,31)/t20-/m1/s1

> <INCHI_KEY>
YMUYGRBBEDYUOP-HXUWFJFHSA-N

> <FORMULA>
C22H17Cl2FN4O2

> <MOLECULAR_WEIGHT>
459.3

> <EXACT_MASS>
458.071259427

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0950570066885585e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
43.79913923805018

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-[4-(3-chlorophenyl)-1H-pyrazol-3-yl]-1H-pyrrole-2-carboxamide

> <ALOGPS_LOGP>
4.66

> <JCHEM_LOGP>
4.476861918333334

> <ALOGPS_LOGS>
-5.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.559708074511365

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.582514285041677

> <JCHEM_PKA_STRONGEST_BASIC>
2.1334371157636918

> <JCHEM_POLAR_SURFACE_AREA>
93.8

> <JCHEM_REFRACTIVITY>
118.6583

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.08e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07264

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(S)-N-(1-(3-CHLORO-4-FLUOROPHENYL)-2-HYDROXYETHYL)-4-(4-(3-CHLOROPHENYL)-1H-PYRAZOL-3-YL)-1H-PYRROLE-2-CARBOXAMIDE

$$$$