151166
  -OEChem-10051719333D

 33 34  0     0  0  0  0  0  0999 V2000
    2.4378   -2.4779    1.2462 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3768    1.9199   -1.1192 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4268   -3.7121   -0.8896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4776   -2.4429    0.9921 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5324   -0.4386    0.0362 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8337   -0.0782   -0.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6314    0.3571    0.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9733    0.7212   -0.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9108    1.9561    0.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9293   -1.3967   -1.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5688    1.5919    0.7621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7084    2.3913    0.8504 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9020   -0.1197   -0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1288    2.8112    0.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8721   -0.9794    0.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2942    1.0839   -0.6120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3033   -2.5386   -0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2228   -0.6381    0.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6449    1.4252   -0.6805 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6092    0.5642   -0.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9124    0.3842   -0.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9931   -1.6461   -1.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6980   -1.3385   -1.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3445    1.9460    1.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3547   -1.4360    0.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6481    3.3492    1.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0342    2.1996    0.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0974    3.4494    1.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2096    3.4493   -0.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9870   -1.2978    0.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9455    2.3614   -1.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6608    0.8301   -0.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6684   -4.4525   -0.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 33  1  0  0  0  0
  4 17  2  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  8 21  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
 10 17  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  2  0  0  0  0
 11 24  1  0  0  0  0
 12 26  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 30  1  0  0  0  0
 19 20  2  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01283

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CC=C(NC2=C(Cl)C=CC=C2F)C(CC(O)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H13ClFNO2/c1-9-5-6-13(10(7-9)8-14(19)20)18-15-11(16)3-2-4-12(15)17/h2-7,18H,8H2,1H3,(H,19,20)

> <INCHI_KEY>
KHPKQFYUPIUARC-UHFFFAOYSA-N

> <FORMULA>
C15H13ClFNO2

> <MOLECULAR_WEIGHT>
293.721

> <EXACT_MASS>
293.061884577

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9986988278171517

> <JCHEM_AVERAGE_POLARIZABILITY>
28.53892115741475

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{2-[(2-chloro-6-fluorophenyl)amino]-5-methylphenyl}acetic acid

> <ALOGPS_LOGP>
4.56

> <JCHEM_LOGP>
4.311087882666666

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.42317816721037

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.114907569792048

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3411931418530956

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
75.91419999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.49e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$