16042343
  -OEChem-09212318153D

 37 38  0     0  0  0  0  0  0999 V2000
   -6.4912   -1.7624    0.5508 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8337   -0.7188   -1.3193 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2461    0.2769    0.5694 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0078   -2.1637   -0.1135 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2549    1.8928   -0.5811 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3337    0.1845    0.4603 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4168    0.9696    0.1109 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9604    1.5106    0.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1004    0.4107    0.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3702    0.9735    0.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5840    0.1799    0.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9761    0.7519   -1.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0330    0.7111    1.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9588   -0.0141   -0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2789    0.2549   -1.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3358    0.2140    1.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8390    0.7887    0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4829   -1.2101   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9931    0.0073   -0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8922   -1.3828   -0.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372   -1.9914   -0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3516   -0.5451   -0.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2939    0.6622   -0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8014    2.1788   -0.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8397    2.1508    0.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0474   -0.2192   -0.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0428   -0.2205    1.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5366    1.9752    0.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4537    0.9563   -2.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5552    0.8836    2.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7471    0.0832   -2.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8572    0.0070    2.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8988    1.8733    0.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5274   -1.7256   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5440   -3.0734   -0.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7404   -3.0982   -0.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1348    2.3265   -0.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 22  1  0  0  0  0
  3 22  1  0  0  0  0
  4 20  1  0  0  0  0
  4 36  1  0  0  0  0
  5 23  1  0  0  0  0
  5 37  1  0  0  0  0
  6 23  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 15  1  0  0  0  0
 12 29  1  0  0  0  0
 13 16  2  0  0  0  0
 13 30  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 22  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 19  1  0  0  0  0
 17 33  1  0  0  0  0
 18 21  2  0  0  0  0
 18 34  1  0  0  0  0
 19 20  2  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 21 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB18405

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)C1=CC(NCCC2=CC=C(C=C2)C(F)(F)F)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C16H14F3NO3/c17-16(18,19)11-3-1-10(2-4-11)7-8-20-12-5-6-14(21)13(9-12)15(22)23/h1-6,9,20-21H,7-8H2,(H,22,23)

> <INCHI_KEY>
UTMVACIBQLDZLP-UHFFFAOYSA-N

> <FORMULA>
C16H14F3NO3

> <MOLECULAR_WEIGHT>
325.287

> <EXACT_MASS>
325.092577804

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9971193324194407

> <JCHEM_AVERAGE_POLARIZABILITY>
30.080134119137334

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxy-5-({2-[4-(trifluoromethyl)phenyl]ethyl}amino)benzoic acid

> <JCHEM_LOGP>
2.7716905400941623

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.389038784848438

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5399464370040126

> <JCHEM_PKA_STRONGEST_BASIC>
5.344944327342065

> <JCHEM_POLAR_SURFACE_AREA>
69.56

> <JCHEM_REFRACTIVITY>
80.8302

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-5-({2-[4-(trifluoromethyl)phenyl]ethyl}amino)benzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$