Mrv0541 04231317552D          

 31 34  0  0  0  0            999 V2000
    4.5471  -20.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8325  -20.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8325  -21.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5470  -21.7869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2615  -21.3744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2615  -20.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6903  -20.5494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6903  -21.3744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9759  -21.7869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4048  -20.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1193  -20.5495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1192  -21.3744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4048  -21.7869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8361  -21.7882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8363  -22.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5493  -21.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1182  -20.1367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1181  -21.7867    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1166  -23.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1168  -23.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8313  -24.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5510  -23.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5508  -23.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0043  -25.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8310  -25.1557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1688  -24.3964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2425  -25.8681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4600  -25.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3976  -21.3650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7034  -22.4999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5284  -22.5024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 15 23  2  0  0  0  0
 21 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 26  2  0  0  0  0
 25 27  1  0  0  0  0
 24 28  1  0  0  0  0
 18 29  1  0  0  0  0
 30 18  2  0  0  0  0
 31 18  2  0  0  0  0
M  END
> <DATABASE_ID>
DB06589

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(C1=CC2=NN(C)C(C)=C2C=C1)C1=CC=NC(NC2=CC=C(C)C(=C2)S(N)(=O)=O)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C21H23N7O2S/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)

> <INCHI_KEY>
CUIHSIWYWATEQL-UHFFFAOYSA-N

> <FORMULA>
C21H23N7O2S

> <MOLECULAR_WEIGHT>
437.518

> <EXACT_MASS>
437.163393705

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.02155142373372392

> <JCHEM_AVERAGE_POLARIZABILITY>
45.402868377046346

> <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

> <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>
119.03

> <JCHEM_REFRACTIVITY>
132.18130000000002

> <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>
DB06589

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pazopanib

> <SYNONYMS>
Pazopanib; Pazopanibum

> <PRODUCTS>
PMS-pazopanib; Pazopanib; Sandoz Pazopanib; Votrient

> <SALTS>
Pazopanib hydrochloride

$$$$