6433107
  -OEChem-10051722133D

 36 37  0     0  0  0  0  0  0999 V2000
    1.1417    1.8695    1.1127 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3981   -2.1350   -1.1109 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9931   -1.3032   -1.1279 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7397    2.6896    1.0888 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1658   -4.0681    1.0634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5661   -2.8078   -0.7821 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3901   -0.5713    0.0102 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9738   -0.3941    0.5906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8354    0.1297   -0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2395    1.5428   -0.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1758    0.3123    0.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5244    2.2984   -0.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9340   -1.7098    1.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8989    1.3602   -0.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1010    2.0667   -0.7172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7312   -0.1452    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3690    1.9363   -1.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0794    1.0855    0.5617 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7184   -0.9514   -0.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2571   -2.8858    0.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0477   -0.5287   -0.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4086    1.5083    0.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3928    0.7011   -0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0658   -0.0963    1.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1026    2.1084    0.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3243    3.3772   -0.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6688   -1.7077    2.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9586   -1.8781    1.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0375    1.7813   -1.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1396    3.0207   -1.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2878   -1.5802   -0.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8361    2.1573   -2.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3014    2.5097   -1.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6242    0.8712   -1.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4275    1.0303   -0.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3753   -4.8304    0.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5 20  1  0  0  0  0
  5 36  1  0  0  0  0
  6 20  2  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 24  1  0  0  0  0
 12 17  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 20  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  2  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 22  1  0  0  0  0
 19 21  2  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
 23 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11455

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCC1=CC(CC(O)=O)=C(NC2=C(F)C(F)=CC(F)=C2F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H13F4NO2/c1-2-8-3-4-12(9(5-8)6-13(22)23)21-16-14(19)10(17)7-11(18)15(16)20/h3-5,7,21H,2,6H2,1H3,(H,22,23)

> <INCHI_KEY>
ZEXGDYFACFXQPF-UHFFFAOYSA-N

> <FORMULA>
C16H13F4NO2

> <MOLECULAR_WEIGHT>
327.279

> <EXACT_MASS>
327.088241315

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
28.887566786267946

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{5-ethyl-2-[(2,3,5,6-tetrafluorophenyl)amino]phenyl}acetic acid

> <ALOGPS_LOGP>
4.68

> <JCHEM_LOGP>
4.579717680333333

> <ALOGPS_LOGS>
-4.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.83531509355349

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.652494611247191

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5073334420308298

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
76.35960000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.11e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{5-ethyl-2-[(2,3,5,6-tetrafluorophenyl)amino]phenyl}acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$