5289459
  -OEChem-10051720113D

 55 56  0     1  0  0  0  0  0999 V2000
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    4.0098    2.0514    0.8963 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2069    1.4172    1.9701 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5671   -4.3616   -0.2111 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0989    2.9982   -1.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4532    1.9186   -0.3341 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.5729   -0.0045   -1.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1681    0.9798   -0.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4911   -1.7937   -0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0090    1.3951    1.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9117    0.0358   -0.8213 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9275   -0.6215    0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1765   -2.4615   -0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6357   -1.7273    0.7051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8071   -2.1260    0.8435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0831   -3.4284   -1.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0503   -2.7572    0.8026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3262   -4.0597   -1.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3097   -3.7241   -0.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2035    2.3024   -0.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3784   -2.2131    1.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB03202

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@](NC(=O)CN1C(=O)C(NS(C)(=O)=O)=CN=C1C1=CC=C(N)C=C1)(C(C)C)C(=O)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C19H22F3N5O5S/c1-10(2)15(16(29)19(20,21)22)25-14(28)9-27-17(11-4-6-12(23)7-5-11)24-8-13(18(27)30)26-33(3,31)32/h4-8,10,15,26H,9,23H2,1-3H3,(H,25,28)/t15-/m0/s1

> <INCHI_KEY>
JWSWTHSJMGVOKE-HNNXBMFYSA-N

> <FORMULA>
C19H22F3N5O5S

> <MOLECULAR_WEIGHT>
489.469

> <EXACT_MASS>
489.129374144

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.016889664632743485

> <JCHEM_AVERAGE_POLARIZABILITY>
44.80869974887065

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[2-(4-aminophenyl)-5-methanesulfonamido-6-oxo-1,6-dihydropyrimidin-1-yl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]acetamide

> <ALOGPS_LOGP>
1.94

> <JCHEM_LOGP>
0.46063444633333406

> <ALOGPS_LOGS>
-5.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.754128784871119

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.75552491765572

> <JCHEM_PKA_STRONGEST_BASIC>
3.591568569790283

> <JCHEM_POLAR_SURFACE_AREA>
151.02999999999997

> <JCHEM_REFRACTIVITY>
113.2259

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.22e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$