Mrv0541 08221314522D          

 32 34  0  0  0  0            999 V2000
    1.8751   -4.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7368    3.9601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1607    2.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7918    2.5080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5896   -2.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5896   -2.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2683    2.9205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9827    3.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2683    0.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2683   -0.3795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1607   -2.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9827    1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8751   -3.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4818    3.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8751   -1.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2683    2.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6972    2.9205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6972    2.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1607   -2.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4462    0.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1607   -0.3795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2683   -3.6795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4462   -0.7920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8751   -0.7920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1607    0.4455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4818    1.8406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4462    1.6830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9668    2.5080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8587   -3.9815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0337   -2.5525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4462   -3.2670    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8289    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  8  7  2  0  0  0  0
 10  9  2  0  0  0  0
 13  1  1  0  0  0  0
 13  5  1  0  0  0  0
 14  2  1  0  0  0  0
 15  6  1  0  0  0  0
 15 11  2  0  0  0  0
 16  7  1  0  0  0  0
 16 12  2  0  0  0  0
 17  8  1  0  0  0  0
 17 14  2  0  0  0  0
 18 12  1  0  0  0  0
 18 17  1  0  0  0  0
 19 11  1  0  0  0  0
 19 13  2  0  0  0  0
 20  9  1  0  0  0  0
 23 10  1  0  0  0  0
 23 21  2  0  0  0  0
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 26 18  2  0  0  0  0
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 27 16  1  0  0  0  0
 27 20  1  0  0  0  0
 28  4  1  0  0  0  0
 28 14  1  0  0  0  0
 28 26  1  0  0  0  0
 31 19  1  0  0  0  0
 31 22  1  0  0  0  0
 31 29  2  0  0  0  0
 31 30  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000135

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CN(C1=CC2=NN(C)C(C)=C2C=C1)C1=NC(NC2=CC(=C(C)C=C2)S(N)(=O)=O)=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H23N7O2S.ClH/c1-13-5-6-15(11-19(13)31(22,29)30)24-21-23-10-9-20(25-21)27(3)16-7-8-17-14(2)28(4)26-18(17)12-16;/h5-12H,1-4H3,(H2,22,29,30)(H,23,24,25);1H

> <INCHI_KEY>
MQHIQUBXFFAOMK-UHFFFAOYSA-N

> <FORMULA>
C21H24ClN7O2S

> <MOLECULAR_WEIGHT>
473.979

> <EXACT_MASS>
473.140071444

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.02155142373372392

> <JCHEM_AVERAGE_POLARIZABILITY>
46.916225732154146

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-({4-[(2,3-dimethyl-2H-indazol-6-yl)(methyl)amino]pyrimidin-2-yl}amino)-2-methylbenzene-1-sulfonamide hydrochloride

> <ALOGPS_LOGP>
3.59

> <JCHEM_LOGP>
3.548707246333334

> <ALOGPS_LOGS>
-4.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.258365073290038

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.410157167162934

> <JCHEM_PKA_STRONGEST_BASIC>
4.35670193078959

> <JCHEM_POLAR_SURFACE_AREA>
119.02999999999997

> <JCHEM_REFRACTIVITY>
132.1813

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000135

> <NAME>
Pazopanib hydrochloride

> <DRUG_DRUGBANK_ID>
DB06589

> <DRUG_NAME>
Pazopanib

> <CAS_NUMBER>
635702-64-6

> <UNII>
33Y9ANM545

$$$$