CNQ
  Mrv0541 02231216592D          

 20 22  0  0  0  0            999 V2000
   -2.2909   -1.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5764   -1.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8620   -1.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8620   -0.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5764    0.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2909   -0.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1475   -1.5736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5670   -1.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5670   -0.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1475    0.0764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5764    0.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2909    1.3139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8620    1.3139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2815    0.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2815    0.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9959    1.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7104    0.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7104    0.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9959   -0.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4249    1.3139    0.0000 Cl  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
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 14 15  1  0  0  0  0
 14 19  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03509

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=O)C1=CC=CC2=NC=C(N=C12)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H10ClN3O/c16-10-6-4-9(5-7-10)13-8-18-12-3-1-2-11(15(17)20)14(12)19-13/h1-8H,(H2,17,20)

> <INCHI_KEY>
FLYGLPYJEQPCFY-UHFFFAOYSA-N

> <FORMULA>
C15H10ClN3O

> <MOLECULAR_WEIGHT>
283.712

> <EXACT_MASS>
283.051239664

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
3.163210011409269e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
28.685411528559207

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(4-chlorophenyl)quinoxaline-5-carboxamide

> <ALOGPS_LOGP>
2.69

> <JCHEM_LOGP>
2.7868390283333335

> <ALOGPS_LOGS>
-4.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.096626545983888

> <JCHEM_PKA_STRONGEST_BASIC>
0.2371543901772546

> <JCHEM_POLAR_SURFACE_AREA>
68.87

> <JCHEM_REFRACTIVITY>
76.0978

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03509

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00973

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(4-Chlorophenyl)-5-Quinoxalinecarboxamide

$$$$