GAX
  Mrv0541 02241213402D          

 30 33  0  0  0  0            999 V2000
    2.2763   -2.8094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7826    2.6164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1182    1.8627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9320    4.0375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1620    5.4896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9688    0.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0010   -0.8933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7893    0.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2742    1.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1836    0.2591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1513   -0.7108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0880    3.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2675    3.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4169    4.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8294    5.9745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4968    5.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2419    4.7049    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6332    1.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9386    1.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4839   -0.2258    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3345   -1.6469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1504   -2.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9709   -2.2282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3064   -1.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8215   -0.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4558   -2.8956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1203   -3.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6052   -4.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4257   -4.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7612   -3.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3 18  2  0  0  0  0
  3 19  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  2  0  0  0  0
  6 20  1  0  0  0  0
  6  8  2  0  0  0  0
  7 25  1  0  0  0  0
  7 20  1  0  0  0  0
  9  8  1  0  0  0  0
 12 13  2  0  0  0  0
 13  2  1  0  0  0  0
 14  4  1  0  0  0  0
 15 16  2  0  0  0  0
 15  5  1  0  0  0  0
 16 17  1  0  0  0  0
 17 14  1  0  0  0  0
 18  6  1  0  0  0  0
 19  9  2  0  0  0  0
 20 11  2  0  0  0  0
 20 10  2  0  0  0  0
 21  7  1  0  0  0  0
 22 23  1  0  0  0  0
 22 21  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26  1  1  0  0  0  0
 26 23  1  0  0  0  0
 27 26  2  0  0  0  0
 28 29  2  0  0  0  0
 28 27  1  0  0  0  0
 29 30  1  0  0  0  0
 30  1  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07817

> <DATABASE_NAME>
drugbank

> <SMILES>
O=C(NC1=NC=CS1)NC1=CC(=CC=C1)S(=O)(=O)N1CCN(CC1)C1=CC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C19H20N6O3S2/c26-18(23-19-21-8-13-29-19)22-15-4-3-5-16(14-15)30(27,28)25-11-9-24(10-12-25)17-6-1-2-7-20-17/h1-8,13-14H,9-12H2,(H2,21,22,23,26)

> <INCHI_KEY>
NJPVZSIGDRLLTD-UHFFFAOYSA-N

> <FORMULA>
C19H20N6O3S2

> <MOLECULAR_WEIGHT>
444.531

> <EXACT_MASS>
444.103829916

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.13140840782825444

> <JCHEM_AVERAGE_POLARIZABILITY>
45.523902258381

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(3-{[4-(pyridin-2-yl)piperazin-1-yl]sulfonyl}phenyl)-3-(1,3-thiazol-2-yl)urea

> <ALOGPS_LOGP>
1.78

> <JCHEM_LOGP>
2.373974238785858

> <ALOGPS_LOGS>
-3.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.161011403726864

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.375861101688923

> <JCHEM_PKA_STRONGEST_BASIC>
6.369939174555372

> <JCHEM_POLAR_SURFACE_AREA>
107.52999999999999

> <JCHEM_REFRACTIVITY>
117.39099999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.70e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07817

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-{3-[(4-pyridin-2-ylpiperazin-1-yl)sulfonyl]phenyl}-3-(1,3-thiazol-2-yl)urea

$$$$