
 CHEMBL2182046

 65 69  0  0  0  0  0  0  0  0999 V2000
    2.8881   -0.3757    1.3218 C   0  0  0  0  0
    4.0558   -0.3965    0.3369 C   0  0  0  0  0
    3.8110   -1.1251   -0.9793 C   0  0  0  0  0
    4.8136   -1.0995   -1.9696 C   0  0  0  0  0
    4.6655   -1.7748   -3.1932 C   0  0  0  0  0
    3.4948   -2.5073   -3.4211 C   0  0  0  0  0
    2.4981   -2.5582   -2.4489 C   0  0  0  0  0
    2.6545   -1.8734   -1.2403 C   0  0  0  0  0
    5.7433   -1.7236   -4.2482 C   0  0  0  0  0
    6.2463   -2.9548   -4.5411 F   0  0  0  0  0
    5.2943   -1.2125   -5.4280 F   0  0  0  0  0
    6.8147   -0.9580   -3.8953 F   0  0  0  0  0
    4.3745    0.9859    0.0473 O   0  0  0  0  0
    5.6569    1.3625    0.2818 C   0  0  0  0  0
    6.5040    0.6403    0.7827 O   0  0  0  0  0
    5.8329    2.6570   -0.1297 N   0  0  0  0  0
    7.0517    3.3255   -0.1521 C   0  0  0  0  0
    7.3222    4.6901   -0.1292 C   0  0  0  0  0
    8.6737    4.8939   -0.2362 N   0  0  0  0  0
    9.2665    3.7177   -0.3220 N   0  0  0  0  0
    8.3105    2.7689   -0.2951 N   0  0  0  0  0
    8.7128    1.4251   -0.6289 C   0  0  0  0  0
    6.4030    5.8064    0.0203 C   0  0  0  0  0
    5.2468    5.7281    0.7998 C   0  0  0  0  0
    4.4130    6.8446    0.9554 C   0  0  0  0  0
    4.7145    8.0861    0.3662 C   0  0  0  0  0
    5.8891    8.1560   -0.4003 C   0  0  0  0  0
    6.7164    7.0369   -0.5730 C   0  0  0  0  0
    3.8323    9.2624    0.5535 C   0  0  0  0  0
    3.1773    9.5039    1.7715 C   0  0  0  0  0
    2.3010   10.5874    1.9358 C   0  0  0  0  0
    2.0324   11.4805    0.8894 C   0  0  0  0  0
    2.7210   11.2632   -0.3148 C   0  0  0  0  0
    3.5992   10.1815   -0.4814 C   0  0  0  0  0
    1.0248   12.6295    1.0286 C   0  0  0  0  0
   -0.2830   12.4799    0.2446 C   0  0  0  0  0
   -0.3037   12.3324    1.7315 C   0  0  0  0  0
    1.5975   14.0177    1.0855 C   0  0  0  0  0
    2.4428   14.4483    0.3170 O   0  0  0  0  0
    1.0531   14.8128    2.0323 O   0  0  0  0  0
    3.1525    0.2091    2.2099 H   0  0  0  0  0
    2.6192   -1.3856    1.6484 H   0  0  0  0  0
    2.0039    0.1008    0.8843 H   0  0  0  0  0
    4.8817   -0.9175    0.8379 H   0  0  0  0  0
    5.7352   -0.5478   -1.7850 H   0  0  0  0  0
    3.3584   -3.0458   -4.3579 H   0  0  0  0  0
    1.5947   -3.1368   -2.6299 H   0  0  0  0  0
    1.8529   -1.9481   -0.5097 H   0  0  0  0  0
    4.9848    3.1780   -0.3084 H   0  0  0  0  0
    8.8953    0.8769    0.2977 H   0  0  0  0  0
    9.6376    1.4608   -1.2124 H   0  0  0  0  0
    7.9440    0.9514   -1.2421 H   0  0  0  0  0
    4.9906    4.8162    1.3320 H   0  0  0  0  0
    3.5137    6.7296    1.5575 H   0  0  0  0  0
    6.1946    9.0944   -0.8597 H   0  0  0  0  0
    7.6254    7.1435   -1.1644 H   0  0  0  0  0
    3.3413    8.8466    2.6232 H   0  0  0  0  0
    1.8115   10.7194    2.8985 H   0  0  0  0  0
    2.5697   11.9485   -1.1480 H   0  0  0  0  0
    4.0814   10.0610   -1.4490 H   0  0  0  0  0
   -0.4313   11.5879   -0.3536 H   0  0  0  0  0
   -0.7327   13.3706   -0.1803 H   0  0  0  0  0
   -0.7733   13.1171    2.3150 H   0  0  0  0  0
   -0.4851   11.3413    2.1318 H   0  0  0  0  0
    1.4989   15.6718    1.8882 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>
CHEMBL2182046

>  <PubChem CID>
71457480

>  <Formula>
C29H25F3N4O4

>  <Molecular Weight>
550.538000

>  <IUPAC Name>
1-[4-[4-[1-methyl-5-[[(1R)-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-/m1/s1

>  <InChI Key>
HKSCEHNRNXWQAZ-QGZVFWFLSA-N

