86683490
  -OEChem-02151812293D

 45 48  0     0  0  0  0  0  0999 V2000
    0.1054    1.3324    1.4770 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1694   -0.6025    0.6193 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6884    3.1422   -0.3065 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4531    2.6357    0.8584 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4747    2.3971   -1.2971 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0265   -3.0909   -0.8698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3627    3.2497   -0.6229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3715   -0.6815    0.2469 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9124   -0.9611    0.1202 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5804   -1.5388    0.2218 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4788    1.3780    0.0909 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5900   -0.0291    0.0854 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1555   -2.1166   -0.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0350   -2.7319   -1.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6928   -3.1905    0.8474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2009   -3.9872   -0.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4028   -2.1684   -0.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1060   -0.0699    0.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6203    0.0129    0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3176   -0.6952    0.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8135   -0.6399    0.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6421    1.3410   -0.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8005    0.6013   -0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2408   -1.7211    0.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0286    0.0353    0.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8571    2.0161   -0.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0504    1.3633   -0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1722    0.8290   -0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0123   -0.2652    0.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6882    2.2195   -0.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3151    2.0710   -0.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4343   -0.1349    0.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5234   -2.9146   -2.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9242   -3.7145    1.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4626   -2.8823    1.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9786   -2.2327   -1.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2230   -4.3660   -0.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5400   -4.8122   -0.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8588   -1.6636    0.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7463    1.8638   -0.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1442    1.4362   -0.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9594   -2.7546    0.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8495    3.0454   -0.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5038    0.4170    0.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3803    1.8375    0.0107 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  2  0  0  0  0
  8 13  1  0  0  0  0
  8 18  1  0  0  0  0
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  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 20  1  0  0  0  0
 10 24  2  0  0  0  0
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 29 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01923

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$