ZZ0
  Mrv0541 02241214192D          

 17 18  0  0  0  0            999 V2000
    1.8237    0.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5382    0.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5382   -0.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2527   -1.0496    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8237   -1.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1093   -0.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1093    0.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3948    0.6004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3197    0.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3197   -0.6371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0341   -1.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7486   -0.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7486    0.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0341    0.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0341    1.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7486    1.8379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3197    1.8379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  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
 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
M  END
> <DATABASE_ID>
DB08784

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)C1=C(NC2=CC=C(Cl)C=C2)N=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H9ClN2O2/c13-8-3-5-9(6-4-8)15-11-10(12(16)17)2-1-7-14-11/h1-7H,(H,14,15)(H,16,17)

> <INCHI_KEY>
YEXIXVLEDGNAKM-UHFFFAOYSA-N

> <FORMULA>
C12H9ClN2O2

> <MOLECULAR_WEIGHT>
248.665

> <EXACT_MASS>
248.035255249

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.978435325326606

> <JCHEM_AVERAGE_POLARIZABILITY>
24.17523322307043

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(4-chlorophenyl)amino]pyridine-3-carboxylic acid

> <ALOGPS_LOGP>
3.43

> <JCHEM_LOGP>
2.9141694507920004

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.597888027475957

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8813729489759607

> <JCHEM_PKA_STRONGEST_BASIC>
5.350493739220702

> <JCHEM_POLAR_SURFACE_AREA>
62.22

> <JCHEM_REFRACTIVITY>
64.76180000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.88e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08784

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(4-CHLORO-PHENYLAMINO)-NICOTINIC ACID

$$$$