2D7
  Mrv0541 02241213062D          

 26 28  0  0  0  0            999 V2000
   -0.7019    3.4564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0126    3.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7270    3.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0126    2.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7270    1.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7270    0.9814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7019    1.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7019    0.9814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0126    0.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0126   -0.2561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7019   -0.6686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4164   -0.2561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7019   -1.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3693   -1.9785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1144   -2.7631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2894   -2.7631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0345   -1.9785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7502   -1.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9217   -0.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7063   -0.6617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8778    0.1453    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3194   -1.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1040   -0.9588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1479   -2.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3633   -2.2756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1917   -3.0826    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
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  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 25  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06956

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H14ClN3O4/c1-9(23)10-2-4-11(5-3-10)21-18(26)13-8-20-22-17(13)12-6-14(19)16(25)7-15(12)24/h2-8,24-25H,1H3,(H,20,22)(H,21,26)

> <INCHI_KEY>
BTTFXKUTBNGQTP-UHFFFAOYSA-N

> <FORMULA>
C18H14ClN3O4

> <MOLECULAR_WEIGHT>
371.774

> <EXACT_MASS>
371.067283658

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.2902025546145887

> <JCHEM_AVERAGE_POLARIZABILITY>
35.85192232793868

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4-acetylphenyl)-5-(5-chloro-2,4-dihydroxyphenyl)-1H-pyrazole-4-carboxamide

> <ALOGPS_LOGP>
3.35

> <JCHEM_LOGP>
2.4911026509999994

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.429524229341515

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.528172000378339

> <JCHEM_PKA_STRONGEST_BASIC>
1.5136507863758357

> <JCHEM_POLAR_SURFACE_AREA>
115.31

> <JCHEM_REFRACTIVITY>
99.46199999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.86e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06956

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(4-ACETYLPHENYL)-5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-1H-PYRAZOLE-4-CARBOXAMIDE

$$$$