Mrv1718002151812292D          

 32 35  0  0  0  0            999 V2000
   -2.9550    3.0149    0.0000 N   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   -1.6299    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
   -2.7800   -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   -3.1653    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   -1.3381    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8340   -2.4273    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
  1  2  1  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
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 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
M  END
> <DATABASE_ID>
DBMET01923

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=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/C20H13F4N5O2S/c21-14-7-10(2-3-12(14)16(26)30)29-18(32)28(17(31)19(29)4-1-5-19)11-6-13(20(22,23)24)15(8-25)27-9-11/h2-3,6-7,9H,1,4-5H2,(H2,26,30)

> <INCHI_KEY>
BAANHOAPFBHUDX-UHFFFAOYSA-N

> <FORMULA>
C20H13F4N5O2S

> <MOLECULAR_WEIGHT>
463.41

> <EXACT_MASS>
463.072608505

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
41.263946184733136

> <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-fluorobenzamide

> <ALOGPS_LOGP>
2.85

> <JCHEM_LOGP>
3.236663295333333

> <ALOGPS_LOGS>
-5.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.70060017284229

> <JCHEM_PKA_STRONGEST_BASIC>
0.19446228640730334

> <JCHEM_POLAR_SURFACE_AREA>
103.32000000000002

> <JCHEM_REFRACTIVITY>
108.6988

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.62e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01923

> <NAME>
N-desmethyl apalutamide

> <UNII>
13RV85F63R

$$$$