Mrv1902 02111916352D          

 22 24  0  0  0  0            999 V2000
   -0.0173    1.0802    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4460    1.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7315    0.6670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1145    0.6001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6946    1.8681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7762    1.0854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6920    0.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5170    1.8683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1145   -0.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6922   -0.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4062    1.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1208   -0.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8353   -0.5645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4066   -0.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1206    0.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4062   -0.6361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8334   -0.6267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8353   -1.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4080   -1.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1269   -1.8683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4304    1.7944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3946    1.7950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  7  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  2  2  0  0  0  0
  6  4  1  0  0  0  0
  9  4  1  0  0  0  0
  8  5  1  0  0  0  0
  8  6  2  0  0  0  0
 10  7  2  0  0  0  0
 11  7  1  0  0  0  0
 16  9  1  0  0  0  0
 17  9  2  0  0  0  0
 14 10  1  0  0  0  0
 15 11  2  0  0  0  0
 15 12  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  2  0  0  0  0
 19 16  2  0  0  0  0
 18 17  1  0  0  0  0
 20 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21  1  2  0  0  0  0
 22  1  2  0  0  0  0
M  END
> <DATABASE_ID>
DB06729

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=CC=C(C=C1)S(=O)(=O)NC1=CC=NN1C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H14N4O2S/c16-12-6-8-14(9-7-12)22(20,21)18-15-10-11-17-19(15)13-4-2-1-3-5-13/h1-11,18H,16H2

> <INCHI_KEY>
QWCJHSGMANYXCW-UHFFFAOYSA-N

> <FORMULA>
C15H14N4O2S

> <MOLECULAR_WEIGHT>
314.362

> <EXACT_MASS>
314.083746402

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
31.817811275190664

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-amino-N-(1-phenyl-1H-pyrazol-5-yl)benzene-1-sulfonamide

> <ALOGPS_LOGP>
1.59

> <JCHEM_LOGP>
1.8070946609999998

> <ALOGPS_LOGS>
-3.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.820531606896829

> <JCHEM_PKA_STRONGEST_BASIC>
2.43903415725443

> <JCHEM_POLAR_SURFACE_AREA>
90.01

> <JCHEM_REFRACTIVITY>
85.20560000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.78e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bosutinib monohydrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06729

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Sulfaphenazole

> <SYNONYMS>
1-phenyl-5-sulfanilamidopyrazole; 3-(p-aminobenzenesulfonamido)-2-phenylpyrazole; 5-sulfanilamido-1-phenylpyrazole; N'-(1-phenylpyrazol-5-yl)sulfanilamide; N(1)-(1-phenylpyrazol-5-yl)sulfanilamide; Sulfafenazol; Sulfafenazolo; Sulfaphénazol; Sulfaphenazole; Sulfaphenazolum; Sulphaphenazole

> <INTERNATIONAL_BRANDS>
Sulfabid

$$$$