156596418
  -OEChem-09212211443D

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    0.7391    3.4635   -0.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2644    1.2217   -0.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2959   -0.9896   -0.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2796   -0.5107    0.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7277    1.6720   -0.6912 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5408    0.6607   -0.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5721   -1.5505   -0.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6364   -0.8241    0.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6946   -0.7254   -0.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0235   -1.3149   -0.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9358   -0.1866   -0.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4367   -1.0318    0.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET03549

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1(C)N(C(=S)N(C1=O)C1=CC=C(C#N)C(=C1)C(F)(F)F)C1=CC(F)=C(C=C1)C(=O)NCO

> <INCHI_IDENTIFIER>
InChI=1S/C21H16F4N4O3S/c1-20(2)18(32)28(12-4-3-11(9-26)15(7-12)21(23,24)25)19(33)29(20)13-5-6-14(16(22)8-13)17(31)27-10-30/h3-8,30H,10H2,1-2H3,(H,27,31)

> <INCHI_KEY>
GCQDHCAKABLTGP-UHFFFAOYSA-N

> <FORMULA>
C21H16F4N4O3S

> <MOLECULAR_WEIGHT>
480.44

> <EXACT_MASS>
480.087924217

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.0081312721902383e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
43.76190072585422

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl}-2-fluoro-N-(hydroxymethyl)benzamide

> <ALOGPS_LOGP>
3.18

> <JCHEM_LOGP>
3.5754101703333325

> <ALOGPS_LOGS>
-5.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.867503780736692

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.72804621495979

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6601963016956582

> <JCHEM_POLAR_SURFACE_AREA>
96.67

> <JCHEM_REFRACTIVITY>
114.5814

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.42e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-cyclopropaneamido-N-[hydroxy(2H2)methyl]-4-{[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]amino}pyridazine-3-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$