Mrv1909 02092002382D          

 28 30  0  0  0  0            999 V2000
   -2.8673   -0.8256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0853   -1.0793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4217   -0.5937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7538   -1.0793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0101   -1.8617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8334   -1.8617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5277   -2.5273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2899   -2.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7727   -3.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5938   -3.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9285   -2.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4422   -1.6019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6246   -1.6869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7457   -2.1763    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5630   -2.0877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6572   -1.3590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8343   -2.9935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4217    0.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7117    0.6403    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1367    0.6382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1367    1.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8505    1.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8505    2.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1393    3.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4243    2.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4243    1.8786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7105    1.4708    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5630    1.4664    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  2  6  2  0  0  0  0
  6  5  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
  8 13  1  0  0  0  0
 13 12  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  2  0  0  0  0
  3 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 25 24  1  0  0  0  0
 21 26  1  0  0  0  0
 26 25  2  0  0  0  0
 26 27  1  0  0  0  0
 22 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07664

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC(NC2=CC=C(C=C2)S(N)(=O)=O)=NN1C(=S)NC1=C(F)C=CC=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C15H13F2N7O2S2/c16-10-2-1-3-11(17)12(10)21-15(27)24-13(18)22-14(23-24)20-8-4-6-9(7-5-8)28(19,25)26/h1-7H,(H,21,27)(H2,19,25,26)(H3,18,20,22,23)

> <INCHI_KEY>
ARIOBGGRZJITQX-UHFFFAOYSA-N

> <FORMULA>
C15H13F2N7O2S2

> <MOLECULAR_WEIGHT>
425.436

> <EXACT_MASS>
425.054020485

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.01496404765962963

> <JCHEM_AVERAGE_POLARIZABILITY>
38.938769948001735

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-amino-N-(2,6-difluorophenyl)-3-[(4-sulfamoylphenyl)amino]-1H-1,2,4-triazole-1-carbothioamide

> <ALOGPS_LOGP>
2.94

> <JCHEM_LOGP>
2.5737583283333336

> <ALOGPS_LOGS>
-4.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.630462815261104

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.963120282685107

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5677264561136808

> <JCHEM_POLAR_SURFACE_AREA>
140.95

> <JCHEM_REFRACTIVITY>
106.50910000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.75e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-4-(2,5-difluorophenyl)-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-2-(hydroxymethyl)-N-methyl-2-phenyl-5H-pyrrole-1-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07664

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
K-00546

> <SYNONYMS>
CDK1/2 inhibitor III

$$$$