90111638
  -OEChem-07062215543D

 43 45  0     0  0  0  0  0  0999 V2000
    2.0653   -5.0595    0.9235 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7807    4.4152    0.9509 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4819    3.0132    2.4576 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7903    3.5939    0.8284 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7754   -1.5728    1.9558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5778   -1.0353    2.1459 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6197    0.9582    0.3933 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7829    1.4494   -2.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4003    1.2780   -1.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0681    0.8807   -1.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0429    0.0475   -1.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1383   -0.0595   -0.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662    2.3489   -0.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3095   -0.4919   -1.6585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0091    1.7299   -1.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4327   -0.1663   -0.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9695    2.1390    0.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8552   -1.3090   -0.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4917   -1.0154   -1.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1915    1.2063   -0.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6974   -0.7260    0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4964    3.2652    1.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1919   -2.4486    0.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2096   -1.3744   -0.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8828   -3.6538    0.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9006   -2.5793   -0.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2372   -3.7192    0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5926   -1.1143    1.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9269    2.5109   -2.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5828    0.9765   -3.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7097   -0.7968   -1.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3733    3.3143   -0.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5960   -1.1673   -2.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8321    2.8007   -0.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6685   -2.0864   -1.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9155    1.8781   -0.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9955   -1.6151   -0.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5047    0.0095   -0.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1364   -2.4029    0.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7429   -0.4975   -0.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9549   -2.6304   -0.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7884   -4.6512    0.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7069   -1.8247    2.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 22  1  0  0  0  0
  3 22  1  0  0  0  0
  4 22  1  0  0  0  0
  5 28  1  0  0  0  0
  5 43  1  0  0  0  0
  6 28  2  0  0  0  0
  7 12  2  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 12 18  1  0  0  0  0
 13 17  2  0  0  0  0
 13 32  1  0  0  0  0
 14 19  1  0  0  0  0
 14 33  1  0  0  0  0
 15 20  2  0  0  0  0
 15 34  1  0  0  0  0
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 20 36  1  0  0  0  0
 21 28  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 23 25  1  0  0  0  0
 23 39  1  0  0  0  0
 24 26  2  0  0  0  0
 24 40  1  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
 26 41  1  0  0  0  0
 27 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14790

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)CC1=CC=C(CC2=CC(=NC(=C2)C(F)(F)F)C2=CC(Cl)=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H15ClF3NO2/c22-17-3-1-2-16(12-17)18-9-15(10-19(26-18)21(23,24)25)8-13-4-6-14(7-5-13)11-20(27)28/h1-7,9-10,12H,8,11H2,(H,27,28)

> <INCHI_KEY>
LTSUMTMGJHPGFX-UHFFFAOYSA-N

> <FORMULA>
C21H15ClF3NO2

> <MOLECULAR_WEIGHT>
405.8

> <EXACT_MASS>
405.0743409

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9061707878042717

> <JCHEM_AVERAGE_POLARIZABILITY>
38.12758545074307

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(4-{[2-(3-chlorophenyl)-6-(trifluoromethyl)pyridin-4-yl]methyl}phenyl)acetic acid

> <JCHEM_LOGP>
6.385934876666667

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.206372838675376

> <JCHEM_PKA_STRONGEST_BASIC>
0.9851901224028154

> <JCHEM_POLAR_SURFACE_AREA>
50.190000000000005

> <JCHEM_REFRACTIVITY>
100.11660000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(4-{[2-(3-chlorophenyl)-6-(trifluoromethyl)pyridin-4-yl]methyl}phenyl)acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$