
 CHEMBL1084552

 56 59  0  0  0  0  0  0  0  0999 V2000
    3.9889    4.0968   -4.2541 C   0  0  0  0  0
    3.0266    3.5598   -3.1926 C   0  0  0  0  0
    1.6860    3.2350   -3.8438 C   0  0  0  0  0
    1.4926    2.0651   -4.6017 C   0  0  0  0  0
    0.2555    1.7842   -5.1888 C   0  0  0  0  0
   -0.8029    2.6864   -5.0551 C   0  0  0  0  0
   -0.6108    3.8756   -4.3441 C   0  0  0  0  0
    0.6212    4.1441   -3.7381 C   0  0  0  0  0
   -2.1329    2.4251   -5.6535 C   0  0  0  0  0
   -3.0356    3.2332   -5.7671 O   0  0  0  0  0
   -2.2835    1.1454   -6.0390 O   0  0  0  0  0
    3.5697    2.3880   -2.5083 N   0  0  0  0  0
    4.5464    2.3136   -1.5543 C   0  0  0  0  0
    5.0003    1.2242   -1.2158 O   0  0  0  0  0
    5.0651    3.5365   -0.9384 C   0  0  0  0  0
    6.3026    4.0071   -1.4049 C   0  0  0  0  0
    6.8498    5.1814   -0.9082 C   0  0  0  0  0
    6.1666    5.9141    0.0632 C   0  0  0  0  0
    4.9380    5.4423    0.5727 C   0  0  0  0  0
    4.4063    4.2299    0.0987 C   0  0  0  0  0
    3.2831    3.9732    0.8705 N   0  0  0  0  0
    3.0060    5.0669    1.6633 C   0  0  0  0  0
    4.0352    5.9642    1.5333 C   0  0  0  0  0
    2.5051    2.7391    0.9534 C   0  0  0  0  0
    2.8940    1.9243    2.1670 C   0  0  0  0  0
    3.8937    0.9429    2.0842 C   0  0  0  0  0
    4.2769    0.1913    3.2034 C   0  0  0  0  0
    3.6846    0.4528    4.4375 C   0  0  0  0  0
    2.6904    1.4273    4.5314 C   0  0  0  0  0
    2.2874    2.1520    3.4097 C   0  0  0  0  0
    1.9472    1.7413    6.0532 Cl  0  0  0  0  0
    5.2342   -0.7493    2.9489 O   0  0  0  0  0
    5.4729   -1.7331    3.9403 C   0  0  0  0  0
    6.2642   -2.6960    3.4183 F   0  0  0  0  0
    6.1063   -1.1962    5.0047 F   0  0  0  0  0
    4.3235   -2.3140    4.3486 F   0  0  0  0  0
    4.9372    4.4135   -3.8134 H   0  0  0  0  0
    3.5609    4.9643   -4.7694 H   0  0  0  0  0
    4.2191    3.3378   -5.0103 H   0  0  0  0  0
    2.8755    4.3353   -2.4330 H   0  0  0  0  0
    2.3040    1.3558   -4.7511 H   0  0  0  0  0
    0.1317    0.8634   -5.7543 H   0  0  0  0  0
   -1.4225    4.5955   -4.2548 H   0  0  0  0  0
    0.7435    5.0759   -3.1886 H   0  0  0  0  0
   -3.2070    1.1035   -6.3650 H   0  0  0  0  0
    3.3368    1.4743   -2.8740 H   0  0  0  0  0
    6.8387    3.4464   -2.1685 H   0  0  0  0  0
    7.8080    5.5362   -1.2795 H   0  0  0  0  0
    6.5910    6.8408    0.4409 H   0  0  0  0  0
    2.1340    5.0882    2.3039 H   0  0  0  0  0
    4.1354    6.8936    2.0784 H   0  0  0  0  0
    2.6173    2.1601    0.0379 H   0  0  0  0  0
    1.4469    3.0246    1.0058 H   0  0  0  0  0
    4.3852    0.7461    1.1321 H   0  0  0  0  0
    3.9734   -0.0797    5.3385 H   0  0  0  0  0
    1.5086    2.9043    3.5113 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2 12  1  0  0  0
  2  3  1  0  0  0
  2 40  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 41  1  0  0  0
  5  6  2  0  0  0
  5 42  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 43  1  0  0  0
  8 44  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 45  1  0  0  0
 12 13  1  0  0  0
 12 46  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 47  1  0  0  0
 17 18  2  0  0  0
 17 48  1  0  0  0
 18 19  1  0  0  0
 18 49  1  0  0  0
 19 20  2  0  0  0
 19 23  1  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 50  1  0  0  0
 23 51  1  0  0  0
 24 25  1  0  0  0
 24 52  1  0  0  0
 24 53  1  0  0  0
 25 30  1  0  0  0
 25 26  2  0  0  0
 26 27  1  0  0  0
 26 54  1  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 55  1  0  0  0
 29 30  2  0  0  0
 29 31  1  0  0  0
 30 56  1  0  0  0
 32 33  1  0  0  0
 33 36  1  0  0  0
 33 35  1  0  0  0
 33 34  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1084552

>  <PubChem CID>
46890658

>  <Formula>
C26H20ClF3N2O4

>  <Molecular Weight>
516.901000

>  <IUPAC Name>
4-[(1S)-1-[[1-[[3-chloro-5-(trifluoromethoxy)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoic acid

>  <XlogP>
6.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C1=CC=C(C=C1)C(=O)O)NC(=O)C2=CC=CC3=C2N(C=C3)CC4=CC(=CC(=C4)Cl)OC(F)(F)F

>  <Isomeric SMILES>
C[C@@H](C1=CC=C(C=C1)C(=O)O)NC(=O)C2=CC=CC3=C2N(C=C3)CC4=CC(=CC(=C4)Cl)OC(F)(F)F

>  <InChI Std. ID>
InChI=1S/C26H20ClF3N2O4/c1-15(17-5-7-19(8-6-17)25(34)35)31-24(33)22-4-2-3-18-9-10-32(23(18)22)14-16-11-20(27)13-21(12-16)36-26(28,29)30/h2-13,15H,14H2,1H3,(H,31,33)(H,34,35)/t15-/m0/s1

>  <InChI Key>
HQCZRLVYPNLNQN-HNNXBMFYSA-N

