Mrv1909 03172322012D          

 32 35  0  0  0  0            999 V2000
   -2.9550    3.0149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1481    2.8434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5960    3.4565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8931    2.0588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0861    1.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8312    1.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3832    0.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1902    0.6611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4452    1.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2521    1.6172    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1283   -0.2950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3437   -0.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3237   -0.0650    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3437   -1.3749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1283   -1.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3832   -2.4145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6132   -0.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1966   -1.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7799   -0.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1966   -0.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3237   -1.8599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0773   -1.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7448   -2.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6585   -2.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9049   -3.1652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2374   -2.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3260   -3.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9934   -3.7995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4984   -1.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2521   -1.3380    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8340   -2.4272    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1629   -0.9200    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  1  0  0  0  0
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 12 14  1  0  0  0  0
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 15 17  1  0  0  0  0
 11 17  1  0  0  0  0
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 19 20  1  0  0  0  0
 17 20  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  3  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
  1  2  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03639

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)C1=CC=C(C=C1F)N1C(=S)N(C(=O)C11CCC1)C1=CC(=C(N=C1)C#N)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C20H12F4N4O3S/c21-14-7-10(2-3-12(14)16(29)30)28-18(32)27(17(31)19(28)4-1-5-19)11-6-13(20(22,23)24)15(8-25)26-9-11/h2-3,6-7,9H,1,4-5H2,(H,29,30)

> <INCHI_KEY>
ICXCBGDFYFFSGX-UHFFFAOYSA-N

> <FORMULA>
C20H12F4N4O3S

> <MOLECULAR_WEIGHT>
464.39

> <EXACT_MASS>
464.056624088

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9997572941009848

> <JCHEM_AVERAGE_POLARIZABILITY>
40.66611076045127

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{7-[6-cyano-5-(trifluoromethyl)pyridin-3-yl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl}-2-fluorobenzoic acid

> <JCHEM_LOGP>
4.043605908999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3851858110639013

> <JCHEM_PKA_STRONGEST_BASIC>
0.17824213450131715

> <JCHEM_POLAR_SURFACE_AREA>
97.53

> <JCHEM_REFRACTIVITY>
106.87660000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4-{1-[4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl}benzonitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03639

> <NAME>
M4 apalutamide

> <UNII>
Y58Z86OCE2

$$$$