24872560
  -OEChem-10051722373D

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    4.8836    1.3782    0.2360 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2410   -0.9601    0.6749 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7766   -0.3448    0.1084 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7951    2.3674   -0.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6279    3.0369   -1.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2533    3.4840    0.8408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7049    4.3063   -0.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7629    2.3049   -0.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1034    0.2546    0.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4104    0.3516    0.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5659    0.7001    0.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5286   -0.9742   -0.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5529    1.0910    0.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9538   -0.6288   -0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5608    1.6572    0.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7893   -1.5606   -0.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8137    0.5047    0.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9318   -0.8210   -0.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3055   -0.9553   -0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.0758    0.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2483   -1.4292   -0.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7195   -2.3808   -0.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6314   -0.1562    0.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5896   -1.4791    0.7010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6043    2.6045   -1.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1038    3.1770   -2.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6737   -1.5643   -0.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2403   -1.4165   -0.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 18  2  0  0  0  0
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M  END
> <DATABASE_ID>
DB11901

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CNC(=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/C21H15F4N5O2S/c1-27-17(31)13-4-3-11(8-15(13)22)30-19(33)29(18(32)20(30)5-2-6-20)12-7-14(21(23,24)25)16(9-26)28-10-12/h3-4,7-8,10H,2,5-6H2,1H3,(H,27,31)

> <INCHI_KEY>
HJBWBFZLDZWPHF-UHFFFAOYSA-N

> <FORMULA>
C21H15F4N5O2S

> <MOLECULAR_WEIGHT>
477.44

> <EXACT_MASS>
477.088258569

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
43.44369263291651

> <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-fluoro-N-methylbenzamide

> <ALOGPS_LOGP>
3.05

> <JCHEM_LOGP>
3.460339361

> <ALOGPS_LOGS>
-5.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.053725703081092

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7478180773878739

> <JCHEM_POLAR_SURFACE_AREA>
89.33000000000001

> <JCHEM_REFRACTIVITY>
113.5955

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.78e-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-fluoro-N-methylbenzamide

> <JCHEM_VEBER_RULE>
0

$$$$