TFK
  Mrv0541 02241214122D          

 34 35  0  0  0  0            999 V2000
   -2.5918   -0.7867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8773   -0.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1629   -0.7867    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1629   -1.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4484   -2.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8773   -2.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2661   -0.7867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9805   -0.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2661    0.8633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2661    1.6883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9805    2.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6950    1.6883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6950    0.8633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4095    0.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1240    0.8633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8384    0.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8384   -0.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1240   -0.7867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4095   -0.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4004    2.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4484   -0.3742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9805    0.4508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4484    2.1008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5754    2.4028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8773    0.4508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2661   -1.6117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4484    0.4508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8773    1.2758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7504    0.9738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3063   -1.1992    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0043   -0.0722    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1793   -1.5012    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1629    1.6883    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6686   -1.0787    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 21  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 21  1  0  0  0  0
  7 26  2  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  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 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 20 24  1  0  0  0  0
 23 33  1  0  0  0  0
 24 33  1  0  0  0  0
 28 33  2  0  0  0  0
 29 33  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08614

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H23F3N4O5S/c1-12(2)17(18(29)20(21,22)23)25-16(28)11-27-15(13-7-5-4-6-8-13)10-9-14(19(27)30)26-33(31,32)24-3/h4-10,12,17,24,26H,11H2,1-3H3,(H,25,28)/t17-/m0/s1

> <INCHI_KEY>
MYFMPKCOIMRDDD-KRWDZBQOSA-N

> <FORMULA>
C20H23F3N4O5S

> <MOLECULAR_WEIGHT>
488.481

> <EXACT_MASS>
488.134125171

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0011099597169862028

> <JCHEM_AVERAGE_POLARIZABILITY>
45.148959136556996

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{3-[(methylsulfamoyl)amino]-2-oxo-6-phenyl-1,2-dihydropyridin-1-yl}-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]acetamide

> <ALOGPS_LOGP>
2.45

> <JCHEM_LOGP>
1.0268580200000004

> <ALOGPS_LOGS>
-4.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.616278598639278

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.969199163742678

> <JCHEM_PKA_STRONGEST_BASIC>
0.22657453389365567

> <JCHEM_POLAR_SURFACE_AREA>
124.67999999999998

> <JCHEM_REFRACTIVITY>
115.90509999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.59e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08614

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-[[(METHYLAMINO)SULFONYL]AMINO]-2-OXO-6-PHENYL-N-[3,3,3-TRIFLUORO-1-(1-METHYLETHYL)-2-OXOPHENYL]-1(2H)-PYRIDINE ACETAMIDE

$$$$