1432578
  -OEChem-10051721273D

 26 27  0     0  0  0  0  0  0999 V2000
   -5.7324   -0.2814    0.3905 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8482    2.0419   -0.0407 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7206    2.4083    0.6703 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0806    0.4886   -0.4306 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0027   -1.6957   -0.4484 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3040    0.3052   -0.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1887   -0.3649   -0.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4129    0.1959    0.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2184    1.0179   -1.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7592   -0.5889    0.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5022   -0.6527    0.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5878    0.8363   -0.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1286   -0.7704    0.9273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0429   -0.0577    0.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3432   -2.0221    0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0843   -2.4891   -0.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5900    1.6287    0.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3050    1.3406   -0.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8770    1.7171   -1.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0667   -1.1461    1.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4833   -0.2792    0.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2888    1.3983   -1.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4689   -1.4685    1.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1772   -2.7029    0.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9073   -3.5488   -0.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9589    3.0075    0.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 17  1  0  0  0  0
  2 26  1  0  0  0  0
  3 17  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  2  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  9 12  1  0  0  0  0
  9 19  1  0  0  0  0
 10 13  2  0  0  0  0
 10 20  1  0  0  0  0
 11 15  2  0  0  0  0
 11 21  1  0  0  0  0
 12 14  2  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 15 16  1  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08784

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/YEXIXVLEDGNAKM-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$