
 CHEMBL3959098

 49 51  0  0  0  0  0  0  0  0999 V2000
   10.0115   -1.3557   -7.9033 C   0  0  0  0  0
   10.8379   -1.1354   -6.8000 C   0  0  0  0  0
   10.6491   -1.8728   -5.6320 C   0  0  0  0  0
    9.6292   -2.8186   -5.5688 C   0  0  0  0  0
    8.7621   -3.0074   -6.6496 C   0  0  0  0  0
    8.9766   -2.2917   -7.8296 C   0  0  0  0  0
    7.7164   -3.9036   -6.6659 O   0  0  0  0  0
    6.9482   -4.0334   -5.5312 C   0  0  0  0  0
    6.4698   -5.3142   -5.2462 C   0  0  0  0  0
    5.7091   -5.5373   -4.0960 C   0  0  0  0  0
    5.4686   -4.4846   -3.2086 C   0  0  0  0  0
    5.8710   -3.1864   -3.5432 C   0  0  0  0  0
    6.5917   -2.9572   -4.7144 C   0  0  0  0  0
    4.6912   -4.6611   -1.9619 C   0  0  0  0  0
    3.8054   -3.8358   -1.7479 O   0  0  0  0  0
    4.9761   -5.7104   -1.0825 N   0  0  0  0  0
    4.1167   -5.8340    0.0957 C   0  0  0  0  0
    2.9354   -6.7289   -0.2049 C   0  0  0  0  0
    2.9787   -8.1026    0.0696 C   0  0  0  0  0
    1.9062   -8.9280   -0.2835 C   0  0  0  0  0
    0.7833   -8.3881   -0.9231 C   0  0  0  0  0
    0.7335   -7.0196   -1.1982 C   0  0  0  0  0
    1.7995   -6.1972   -0.8352 C   0  0  0  0  0
   -0.3631   -9.2264   -1.3447 C   0  0  0  0  0
   -1.2793   -8.8764   -2.0637 O   0  0  0  0  0
   -0.3217  -10.4644   -0.8201 O   0  0  0  0  0
    6.2250   -6.5014   -1.0727 C   0  0  0  0  0
    7.4633   -5.7887   -0.5140 C   0  0  0  0  0
    8.0664   -6.5611    0.4214 F   0  0  0  0  0
    8.3696   -5.5513   -1.4871 F   0  0  0  0  0
    7.1643   -4.6101    0.0721 F   0  0  0  0  0
    9.5028   -3.5370   -4.4434 F   0  0  0  0  0
   10.1707   -0.7956   -8.8217 H   0  0  0  0  0
   11.6352   -0.3982   -6.8546 H   0  0  0  0  0
   11.2910   -1.7216   -4.7698 H   0  0  0  0  0
    8.3335   -2.4584   -8.6899 H   0  0  0  0  0
    6.6931   -6.1378   -5.9193 H   0  0  0  0  0
    5.3033   -6.5278   -3.9093 H   0  0  0  0  0
    5.6175   -2.3500   -2.8946 H   0  0  0  0  0
    6.8855   -1.9417   -4.9637 H   0  0  0  0  0
    3.7609   -4.8479    0.4186 H   0  0  0  0  0
    4.6982   -6.2311    0.9368 H   0  0  0  0  0
    3.8490   -8.5418    0.5515 H   0  0  0  0  0
    1.9614   -9.9926   -0.0683 H   0  0  0  0  0
   -0.1287   -6.5874   -1.7010 H   0  0  0  0  0
    1.7480   -5.1337   -1.0667 H   0  0  0  0  0
   -1.1437  -10.8814   -1.1538 H   0  0  0  0  0
    6.4506   -6.8562   -2.0781 H   0  0  0  0  0
    6.0357   -7.4102   -0.4891 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  3  4  2  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 36  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 37  1  0  0  0
 10 11  2  0  0  0
 10 38  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 12 39  1  0  0  0
 13 40  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 27  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 41  1  0  0  0
 17 42  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 43  1  0  0  0
 20 21  2  0  0  0
 20 44  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
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 23 46  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 47  1  0  0  0
 27 28  1  0  0  0
 27 48  1  0  0  0
 27 49  1  0  0  0
 28 31  1  0  0  0
 28 30  1  0  0  0
 28 29  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3959098

>  <PubChem CID>
117903214

>  <Formula>
C23H17F4NO4

>  <Molecular Weight>
447.386000

>  <IUPAC Name>
4-[[[4-(2-fluorophenoxy)benzoyl]-(2,2,2-trifluoroethyl)amino]methyl]benzoic acid

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1=CC=C(C(=C1)OC2=CC=C(C=C2)C(=O)N(CC3=CC=C(C=C3)C(=O)O)CC(F)(F)F)F

>  <Isomeric SMILES>
C1=CC=C(C(=C1)OC2=CC=C(C=C2)C(=O)N(CC3=CC=C(C=C3)C(=O)O)CC(F)(F)F)F

>  <InChI Std. ID>
InChI=1S/C23H17F4NO4/c24-19-3-1-2-4-20(19)32-18-11-9-16(10-12-18)21(29)28(14-23(25,26)27)13-15-5-7-17(8-6-15)22(30)31/h1-12H,13-14H2,(H,30,31)

>  <InChI Key>
IEJGGFJTLXGJPD-UHFFFAOYSA-N

