928
  Mrv0541 02241213202D          

 15 16  0  0  0  0            999 V2000
    0.7084    3.0771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7084    2.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7084    1.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3758    0.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1209    0.1575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0409    0.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7437    1.1971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2959    0.1575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1890   -0.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1465   -1.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3384   -1.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1589   -1.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6438   -2.5122    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4944   -1.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0095   -0.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  2  0  0  0  0
  5  8  1  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  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07291

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=C(C=NN1C1=CC=C(Cl)C=C1)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C10H7ClN4/c11-8-1-3-9(4-2-8)15-10(13)7(5-12)6-14-15/h1-4,6H,13H2

> <INCHI_KEY>
WIWSALMJHPGFDY-UHFFFAOYSA-N

> <FORMULA>
C10H7ClN4

> <MOLECULAR_WEIGHT>
218.642

> <EXACT_MASS>
218.035923951

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0757390070472073e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
21.274556387991943

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-amino-1-(4-chlorophenyl)-1H-pyrazole-4-carbonitrile

> <ALOGPS_LOGP>
1.90

> <JCHEM_LOGP>
1.7795702416666666

> <ALOGPS_LOGS>
-2.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.031717150705964

> <JCHEM_POLAR_SURFACE_AREA>
67.63

> <JCHEM_REFRACTIVITY>
58.89980000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.63e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07291

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-amino-1-(4-chlorophenyl)-1H-pyrazole-4-carbonitrile

$$$$