4488
  -OEChem-10051720373D

 29 30  0     0  0  0  0  0  0999 V2000
   -4.9131    0.6486    0.5146 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3529    1.0808    1.9654 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3703    2.1163    0.0474 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7106   -1.3203    0.8489 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6020   -1.9688    1.3961 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8526   -0.9193   -0.4558 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3144    1.3212   -1.0794 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5529   -1.0327   -0.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7383   -0.1479    0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3483   -0.0361    0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7199    0.1902   -0.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1474   -2.1409   -1.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3326   -1.2563   -0.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9452    0.0718    0.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5373   -2.2528   -1.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5893    0.9168    0.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7976    1.1703    0.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4100    2.3441   -0.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1697    2.3679   -1.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3606   -1.1530    0.8651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8989    0.8273    0.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3310   -1.7996   -0.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5392   -2.9241   -1.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4130   -1.3631   -0.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -3.1157   -1.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7636    1.1469    0.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0566    3.2140   -0.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8198    3.2598   -1.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9815   -2.1473    1.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 16  1  0  0  0  0
  3 16  1  0  0  0  0
  4 20  1  0  0  0  0
  4 29  1  0  0  0  0
  5 20  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 22  1  0  0  0  0
  7 11  1  0  0  0  0
  7 19  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
  9 16  1  0  0  0  0
 10 21  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  2  0  0  0  0
 13 24  1  0  0  0  0
 14 17  1  0  0  0  0
 14 20  1  0  0  0  0
 15 25  1  0  0  0  0
 17 18  2  0  0  0  0
 17 26  1  0  0  0  0
 18 19  1  0  0  0  0
 18 27  1  0  0  0  0
 19 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04552

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H9F3N2O2/c14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11/h1-7H,(H,17,18)(H,19,20)

> <INCHI_KEY>
JZFPYUNJRRFVQU-UHFFFAOYSA-N

> <FORMULA>
C13H9F3N2O2

> <MOLECULAR_WEIGHT>
282.218

> <EXACT_MASS>
282.061612157

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9806588520170432

> <JCHEM_AVERAGE_POLARIZABILITY>
24.212840428644576

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[3-(trifluoromethyl)phenyl]amino}pyridine-3-carboxylic acid

> <ALOGPS_LOGP>
4.33

> <JCHEM_LOGP>
3.207995786291102

> <ALOGPS_LOGS>
-3.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.438124462264753

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.876400579097174

> <JCHEM_PKA_STRONGEST_BASIC>
5.303048919405836

> <JCHEM_POLAR_SURFACE_AREA>
62.22

> <JCHEM_REFRACTIVITY>
65.9307

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.83e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$