25144319
  -OEChem-09102016193D

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M  END
> <DATABASE_ID>
DB11414

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CC(=CC=C1C(=O)NCC(=O)NCC(F)(F)F)C1=NOC(C1)(C1=CC(Cl)=CC(Cl)=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C22H17Cl2F6N3O3/c1-11-4-12(2-3-16(11)19(35)31-9-18(34)32-10-21(25,26)27)17-8-20(36-33-17,22(28,29)30)13-5-14(23)7-15(24)6-13/h2-7H,8-10H2,1H3,(H,31,35)(H,32,34)

> <INCHI_KEY>
MLBZKOGAMRTSKP-UHFFFAOYSA-N

> <FORMULA>
C22H17Cl2F6N3O3

> <MOLECULAR_WEIGHT>
556.29

> <EXACT_MASS>
555.0551158

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-4.478480724774023e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
47.92492976509108

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-methylphenyl}formamido)-N-(2,2,2-trifluoroethyl)acetamide

> <ALOGPS_LOGP>
4.83

> <JCHEM_LOGP>
5.165420839666667

> <ALOGPS_LOGS>
-5.88

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.990829296160097

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.323901259108514

> <JCHEM_PKA_STRONGEST_BASIC>
1.4248266998641588

> <JCHEM_POLAR_SURFACE_AREA>
79.78999999999999

> <JCHEM_REFRACTIVITY>
119.4071

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.34e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
unii-71TH42O2CQ

> <JCHEM_VEBER_RULE>
0

$$$$