GVC
  Mrv0541 02241213412D          

 17 18  0  0  0  0            999 V2000
   -1.1994    2.8266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4849    2.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4849    1.5891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1825    1.1042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1524    1.1042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8974    0.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3823   -0.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0724    0.3196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2330   -0.2616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7179   -0.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3824   -1.6827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5384   -0.8428    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0770   -1.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5619   -1.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2263   -2.5226    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2296    2.8266    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 17  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 15  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07852

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=NC(=NN1C1=CC(Cl)=CC(Cl)=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H7Cl2N3O2/c1-5-13-9(10(16)17)14-15(5)8-3-6(11)2-7(12)4-8/h2-4H,1H3,(H,16,17)

> <INCHI_KEY>
CZTNDZALWLHXBA-UHFFFAOYSA-N

> <FORMULA>
C10H7Cl2N3O2

> <MOLECULAR_WEIGHT>
272.087

> <EXACT_MASS>
270.991531897

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9999413732405238

> <JCHEM_AVERAGE_POLARIZABILITY>
24.951885310672147

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(3,5-dichlorophenyl)-5-methyl-1H-1,2,4-triazole-3-carboxylic acid

> <ALOGPS_LOGP>
2.19

> <JCHEM_LOGP>
2.9315996353333333

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7715554753826073

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4967572220213906

> <JCHEM_POLAR_SURFACE_AREA>
68.01

> <JCHEM_REFRACTIVITY>
64.5612

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.97e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07852

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-(3,5-DICHLOROPHENYL)-5-METHYL-1H-1,2,4-TRIAZOLE-3-CARBOXYLIC ACID

$$$$