2DD
  Mrv0541 02231217472D          

 28 30  0  0  0  0            999 V2000
   -0.1734    0.9084    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5411    0.4959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2556    0.9084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9701    0.4959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9701   -0.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6845   -0.7416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2556    1.7334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5411   -0.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2556   -0.7416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2556   -1.5666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9230   -2.0515    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6681   -2.8361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8431   -2.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5881   -2.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1965   -1.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8096   -2.3486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3680   -0.9896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1526   -0.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3242    0.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1088    0.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2803    1.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7111    0.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8826    1.4313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6672    1.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8387    2.4933    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0103    3.3002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0318    2.6648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6457    2.3217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 21 24  2  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04588

> <DATABASE_NAME>
drugbank

> <SMILES>
NS(=O)(=O)C1=CC=C(CNC(=O)C2=C(NN=C2)C2=CC(Cl)=C(O)C=C2O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H15ClN4O5S/c18-13-5-11(14(23)6-15(13)24)16-12(8-21-22-16)17(25)20-7-9-1-3-10(4-2-9)28(19,26)27/h1-6,8,23-24H,7H2,(H,20,25)(H,21,22)(H2,19,26,27)

> <INCHI_KEY>
OOHYJGNSESWEFT-UHFFFAOYSA-N

> <FORMULA>
C17H15ClN4O5S

> <MOLECULAR_WEIGHT>
422.843

> <EXACT_MASS>
422.045168007

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.20194054967053704

> <JCHEM_AVERAGE_POLARIZABILITY>
40.16126398751703

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(5-chloro-2,4-dihydroxyphenyl)-N-[(4-sulfamoylphenyl)methyl]-1H-pyrazole-4-carboxamide

> <ALOGPS_LOGP>
1.99

> <JCHEM_LOGP>
1.2463905736666665

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.704314197472977

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.677868283668149

> <JCHEM_PKA_STRONGEST_BASIC>
1.5383273283381542

> <JCHEM_POLAR_SURFACE_AREA>
158.4

> <JCHEM_REFRACTIVITY>
104.27129999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04588

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[4-(AMINOSULFONYL)BENZYL]-5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-1H-PYRAZOLE-4-CARBOXAMIDE

$$$$