Mrv0541 06041322152D          
 
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    8.9514  -13.1590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB08899

> <DATABASE_NAME>
drugbank

> <SMILES>
CNC(=O)C1=C(F)C=C(C=C1)N1C(=S)N(C(=O)C1(C)C)C1=CC=C(C#N)C(=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C21H16F4N4O2S/c1-20(2)18(31)28(12-5-4-11(10-26)15(8-12)21(23,24)25)19(32)29(20)13-6-7-14(16(22)9-13)17(30)27-3/h4-9H,1-3H3,(H,27,30)

> <INCHI_KEY>
WXCXUHSOUPDCQV-UHFFFAOYSA-N

> <FORMULA>
C21H16F4N4O2S

> <MOLECULAR_WEIGHT>
464.436

> <EXACT_MASS>
464.093009286

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-8.78829049127493e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
42.686351645781855

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl}-2-fluoro-N-methylbenzamide

> <ALOGPS_LOGP>
3.75

> <JCHEM_LOGP>
4.1554112399999985

> <ALOGPS_LOGS>
-5.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.054718263686743

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5542381586613685

> <JCHEM_POLAR_SURFACE_AREA>
76.44

> <JCHEM_REFRACTIVITY>
113.4796

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08899

> <SECONDARY_ACCESSION_NUMBERS>
DB05094

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Enzalutamide

> <SYNONYMS>
Enzalutamida; Enzalutamide

> <PRODUCTS>
Xtandi

$$$$