DMZ
  Mrv0541 02241213342D          

 23 25  0  0  0  0            999 V2000
    1.9064    2.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6208    1.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6208    0.7813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9064    0.3688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1919    0.7813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1919    1.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3353    2.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4774    0.3688    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0649    1.0833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8899   -0.3457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2371   -0.0437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9515    0.3688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2371   -0.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4304   -1.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1754   -2.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6496   -2.1383    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9045   -1.3536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6891   -1.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3022   -1.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0868   -1.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2584   -0.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6453   -0.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8607   -0.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  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
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07670

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H17N3O2S/c1-14-8-10-16(11-9-14)23(21,22)19(2)17-12-13-18-20(17)15-6-4-3-5-7-15/h3-13H,1-2H3

> <INCHI_KEY>
KRHPBWNETCEFGS-UHFFFAOYSA-N

> <FORMULA>
C17H17N3O2S

> <MOLECULAR_WEIGHT>
327.401

> <EXACT_MASS>
327.104147493

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.2346017006171983e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
34.16358867119075

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.76

> <JCHEM_LOGP>
3.3731180700000007

> <ALOGPS_LOGS>
-3.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.0915322326959016

> <JCHEM_POLAR_SURFACE_AREA>
55.2

> <JCHEM_REFRACTIVITY>
90.44310000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.87e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07670

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N,4-Dimethyl-N-(1-phenyl-1H-pyrazol-5-yl)benzenesulfonamide

$$$$