86683488
  -OEChem-03172318013D

 44 47  0     0  0  0  0  0  0999 V2000
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   -6.1639   -1.2204    0.7029 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4107   -2.0933    0.3414 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5679   -0.7452   -0.9121 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5423   -0.4678    1.2388 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3526   -2.2562   -0.9156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9658    2.6298   -0.6427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8490    0.6684    0.0918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4556   -0.3492    0.2159 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8351   -0.1705    0.0387 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5913    2.3032   -0.2484 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9405    2.6749   -0.2570 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9648   -1.7205   -0.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7259   -2.5235   -1.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2567   -2.8578    0.8686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6197   -3.7668   -0.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5676   -1.4653   -0.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3318    0.5093    0.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8202    0.0794    0.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1581    0.3699   -0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8523   -0.7912    0.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1156    1.3665   -0.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2736   -0.4516    0.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3690    1.7285   -0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1799   -0.3748    0.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4432    1.7830   -0.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4754    0.9124   -0.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5476    0.1026    0.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6516    1.4730   -0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7425   -0.7794    0.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8582    1.3507   -0.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9142    2.1360   -0.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2074   -2.6217   -2.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7547   -2.2278   -1.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3873   -3.2050    1.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0581   -2.6936    1.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5436   -4.3398   -0.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8133   -4.4497   -0.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6851   -1.7956    0.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3488    2.0499   -0.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1753   -1.5144    0.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5771    2.4349   -0.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6284    2.7877   -0.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9018    2.9157   -0.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2 25  1  0  0  0  0
  3 30  1  0  0  0  0
  4 30  1  0  0  0  0
  5 30  1  0  0  0  0
  6 17  2  0  0  0  0
  7 31  1  0  0  0  0
  7 44  1  0  0  0  0
  8 31  2  0  0  0  0
  9 13  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
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 10 20  1  0  0  0  0
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 14 33  1  0  0  0  0
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 21 25  1  0  0  0  0
 21 39  1  0  0  0  0
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 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
 26 43  1  0  0  0  0
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 29 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03639

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$