
 CHEMBL2182047

 65 69  0  0  0  0  0  0  0  0999 V2000
    4.4336   -0.3997    2.7635 C   0  0  0  0  0
    4.5816   -0.5650    1.2505 C   0  0  0  0  0
    3.4486   -1.2861    0.5385 C   0  0  0  0  0
    3.5056   -1.3935   -0.8646 C   0  0  0  0  0
    2.5332   -2.0994   -1.5900 C   0  0  0  0  0
    1.4873   -2.7160   -0.8922 C   0  0  0  0  0
    1.4169   -2.6238    0.4968 C   0  0  0  0  0
    2.3895   -1.9153    1.2067 C   0  0  0  0  0
    2.6104   -2.2077   -3.0924 C   0  0  0  0  0
    2.7134   -3.4974   -3.5175 F   0  0  0  0  0
    1.5093   -1.6965   -3.7093 F   0  0  0  0  0
    3.6767   -1.5523   -3.6321 F   0  0  0  0  0
    4.7133    0.7528    0.6655 O   0  0  0  0  0
    5.9920    1.1618    0.4448 C   0  0  0  0  0
    6.9687    0.4737    0.6908 O   0  0  0  0  0
    5.9873    2.4454   -0.0274 N   0  0  0  0  0
    7.1194    3.2396   -0.2039 C   0  0  0  0  0
    7.2321    4.6284   -0.2396 C   0  0  0  0  0
    8.5430    4.9793   -0.4363 N   0  0  0  0  0
    9.2594    3.8776   -0.5377 N   0  0  0  0  0
    8.4211    2.8277   -0.4405 N   0  0  0  0  0
    8.9611    1.5376   -0.7897 C   0  0  0  0  0
    6.2062    5.6518   -0.0964 C   0  0  0  0  0
    5.0485    5.4779    0.6622 C   0  0  0  0  0
    4.0904    6.5006    0.7510 C   0  0  0  0  0
    4.2715    7.7503    0.1296 C   0  0  0  0  0
    5.4635    7.9270   -0.5898 C   0  0  0  0  0
    6.4065    6.8965   -0.7087 C   0  0  0  0  0
    3.2565    8.8286    0.2379 C   0  0  0  0  0
    2.4394    8.9581    1.3728 C   0  0  0  0  0
    1.4590    9.9548    1.4649 C   0  0  0  0  0
    1.2639   10.8900    0.4401 C   0  0  0  0  0
    2.0836   10.7715   -0.6907 C   0  0  0  0  0
    3.0532    9.7625   -0.7923 C   0  0  0  0  0
    0.1879   11.9654    0.5394 C   0  0  0  0  0
    0.1931   12.8609    1.7784 C   0  0  0  0  0
    0.6209   13.4277    0.4630 C   0  0  0  0  0
   -1.1451   11.5979   -0.0288 C   0  0  0  0  0
   -2.0322   11.0415    0.5981 O   0  0  0  0  0
   -1.2942   11.9397   -1.3256 O   0  0  0  0  0
    5.2768    0.1673    3.1732 H   0  0  0  0  0
    4.4021   -1.3699    3.2711 H   0  0  0  0  0
    3.5263    0.1587    3.0189 H   0  0  0  0  0
    5.4746   -1.1779    1.0701 H   0  0  0  0  0
    4.3325   -0.9256   -1.4004 H   0  0  0  0  0
    0.7253   -3.2770   -1.4311 H   0  0  0  0  0
    0.6057   -3.1130    1.0318 H   0  0  0  0  0
    2.3034   -1.8799    2.2900 H   0  0  0  0  0
    5.0790    2.8859   -0.0377 H   0  0  0  0  0
    9.1921    0.9940    0.1279 H   0  0  0  0  0
    9.8905    1.6753   -1.3520 H   0  0  0  0  0
    8.2510    1.0048   -1.4259 H   0  0  0  0  0
    4.8719    4.5687    1.2272 H   0  0  0  0  0
    3.1886    6.2982    1.3251 H   0  0  0  0  0
    5.6925    8.8796   -1.0628 H   0  0  0  0  0
    7.3143    7.0860   -1.2811 H   0  0  0  0  0
    2.5529    8.2843    2.2189 H   0  0  0  0  0
    0.8357    9.9973    2.3565 H   0  0  0  0  0
    1.9603   11.4688   -1.5179 H   0  0  0  0  0
    3.6373    9.7132   -1.7089 H   0  0  0  0  0
    0.9566   12.7079    2.5330 H   0  0  0  0  0
   -0.7635   13.1706    2.1857 H   0  0  0  0  0
   -0.0415   14.1344   -0.0248 H   0  0  0  0  0
    1.6728   13.6538    0.3293 H   0  0  0  0  0
   -2.1938   11.6210   -1.5441 H   0  0  0  0  0
  1  2  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  2 13  1  0  0  0
  2  3  1  0  0  0
  2 44  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 45  1  0  0  0
  5  6  2  0  0  0
  5  9  1  0  0  0
  6  7  1  0  0  0
  6 46  1  0  0  0
  7  8  2  0  0  0
  7 47  1  0  0  0
  8 48  1  0  0  0
  9 12  1  0  0  0
  9 11  1  0  0  0
  9 10  1  0  0  0
 13 14  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 16 49  1  0  0  0
 17 21  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 23  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 22 50  1  0  0  0
 22 51  1  0  0  0
 22 52  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 53  1  0  0  0
 25 26  2  0  0  0
 25 54  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 27 28  2  0  0  0
 27 55  1  0  0  0
 28 56  1  0  0  0
 29 30  2  0  0  0
 29 34  1  0  0  0
 30 31  1  0  0  0
 30 57  1  0  0  0
 31 32  2  0  0  0
 31 58  1  0  0  0
 32 33  1  0  0  0
 32 35  1  0  0  0
 33 34  2  0  0  0
 33 59  1  0  0  0
 34 60  1  0  0  0
 35 37  1  0  0  0
 35 36  1  0  0  0
 35 38  1  0  0  0
 36 37  1  0  0  0
 36 61  1  0  0  0
 36 62  1  0  0  0
 37 63  1  0  0  0
 37 64  1  0  0  0
 38 40  1  0  0  0
 38 39  2  0  0  0
 40 65  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2182047

>  <PubChem CID>
71455704

>  <Formula>
C29H25F3N4O4

>  <Molecular Weight>
550.538000

>  <IUPAC Name>
1-[4-[4-[1-methyl-5-[[(1S)-1-[3-(trifluoromethyl)phenyl]ethoxy]carbonylamino]triazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC(C1=CC(=CC=C1)C(F)(F)F)OC(=O)NC2=C(N=NN2C)C3=CC=C(C=C3)C4=CC=C(C=C4)C5(CC5)C(=O)O

>  <Isomeric SMILES>
C[C@@H](C1=CC(=CC=C1)C(F)(F)F)OC(=O)NC2=C(N=NN2C)C3=CC=C(C=C3)C4=CC=C(C=C4)C5(CC5)C(=O)O

>  <InChI Std. ID>
InChI=1S/C29H25F3N4O4/c1-17(21-4-3-5-23(16-21)29(30,31)32)40-27(39)33-25-24(34-35-36(25)2)20-8-6-18(7-9-20)19-10-12-22(13-11-19)28(14-15-28)26(37)38/h3-13,16-17H,14-15H2,1-2H3,(H,33,39)(H,37,38)/t17-/m0/s1

>  <InChI Key>
HKSCEHNRNXWQAZ-KRWDZBQOSA-N

