TFI
  Mrv0541 02231216462D          

 34 35  0  0  0  0            999 V2000
   -2.4987   -0.7688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7842   -0.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0697   -0.7688    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0697   -1.5938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3553   -2.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7842   -2.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3592   -0.7688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0737   -0.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3592    0.8812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3592    1.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0737    2.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7881    0.8812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5026    0.4687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2171    0.8812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9316    0.4687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9316   -0.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2171   -0.7688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5026   -0.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7842    1.2937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3553   -0.3563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0737    0.4687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7881    1.7062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3553    2.1187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6460   -0.7688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7842    0.4687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3592   -1.5938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3553    0.4687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6572    0.9918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4822    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2132   -1.1813    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9112   -0.0543    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0862   -1.4832    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0697    1.7062    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5754   -1.0607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  2  3  1  0  0  0  0
  2 25  2  0  0  0  0
  3  4  1  0  0  0  0
  3 20  1  6  0  0  0
  3 34  1  6  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  7 26  2  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
  9 27  2  0  0  0  0
 10 11  2  0  0  0  0
 10 23  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  2  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 24  1  0  0  0  0
 17 18  1  0  0  0  0
 19 33  1  0  0  0  0
 23 33  1  0  0  0  0
 28 33  2  0  0  0  0
 29 33  2  0  0  0  0
M  END
> <DATABASE_ID>
DB03202

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB03202

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03043

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-[5-Methanesulfonylamino-2-(4-Aminophenyl)-6-Oxo-1,6-Dihydro-1-Pyrimidinyl]-N-(3,3,3-Trifluoro-1-Isopropyl-2-Oxopropyl)Acetamide

$$$$