
 CHEMBL2182031

 65 69  0  0  0  0  0  0  0  0999 V2000
    1.7152   -1.2236   -0.5284 C   0  0  0  0  0
    3.0880   -0.7470   -0.2835 C   0  0  0  0  0
    3.6719    0.5104   -0.3082 C   0  0  0  0  0
    5.0430    0.2398   -0.1937 N   0  0  0  0  0
    5.2272   -1.0965   -0.0765 N   0  0  0  0  0
    4.0546   -1.6957   -0.0995 N   0  0  0  0  0
    6.1691    1.1079   -0.2111 C   0  0  0  0  0
    6.0715    2.4840    0.0068 C   0  0  0  0  0
    7.2201    3.2926   -0.0780 C   0  0  0  0  0
    8.4843    2.7529   -0.3706 C   0  0  0  0  0
    8.5673    1.3625   -0.5366 C   0  0  0  0  0
    7.4339    0.5498   -0.4544 C   0  0  0  0  0
    9.6932    3.5944   -0.4983 C   0  0  0  0  0
    9.9820    4.6196    0.4108 C   0  0  0  0  0
   11.1495    5.3884    0.2894 C   0  0  0  0  0
   12.0889    5.1621   -0.7321 C   0  0  0  0  0
   11.7947    4.1321   -1.6363 C   0  0  0  0  0
   10.6189    3.3762   -1.5316 C   0  0  0  0  0
   13.3700    6.0022   -0.8295 C   0  0  0  0  0
   13.8863    6.3859   -2.2199 C   0  0  0  0  0
   13.2114    7.4215   -1.3791 C   0  0  0  0  0
   14.3557    5.8389    0.2955 C   0  0  0  0  0
   14.0724    5.9476    1.4787 O   0  0  0  0  0
   15.6251    5.6059   -0.0987 O   0  0  0  0  0
    3.0749    1.7347   -0.5896 N   0  0  0  0  0
    1.7604    2.1615   -0.2571 C   0  0  0  0  0
    1.4261    3.2407   -0.7121 O   0  0  0  0  0
    1.0601    1.3878    0.6001 O   0  0  0  0  0
   -0.1931    1.9458    1.0519 C   0  0  0  0  0
   -1.3567    1.3921    0.2324 C   0  0  0  0  0
   -0.2466    1.7948    2.5697 C   0  0  0  0  0
    0.1994    2.9224    3.3033 C   0  0  0  0  0
    0.2183    2.9401    4.6974 C   0  0  0  0  0
   -0.2002    1.8260    5.4044 C   0  0  0  0  0
   -0.6329    0.6987    4.7130 C   0  0  0  0  0
   -0.6563    0.6518    3.2985 C   0  0  0  0  0
   -1.1732   -0.6319    2.6858 C   0  0  0  0  0
   -1.0399   -1.7127    3.5046 F   0  0  0  0  0
   -2.4953   -0.5601    2.3755 F   0  0  0  0  0
   -0.5363   -0.9807    1.5414 F   0  0  0  0  0
    1.7293   -2.1783   -1.0641 H   0  0  0  0  0
    1.1325   -0.5217   -1.1299 H   0  0  0  0  0
    1.2243   -1.3942    0.4272 H   0  0  0  0  0
    5.1457    2.9690    0.2967 H   0  0  0  0  0
    7.1176    4.3653    0.0858 H   0  0  0  0  0
    9.5296    0.8887   -0.7286 H   0  0  0  0  0
    7.5669   -0.5211   -0.6076 H   0  0  0  0  0
    9.3181    4.8208    1.2487 H   0  0  0  0  0
   11.3435    6.1659    1.0281 H   0  0  0  0  0
   12.4873    3.9046   -2.4444 H   0  0  0  0  0
   10.4383    2.6044   -2.2777 H   0  0  0  0  0
   13.3612    6.0418   -3.1033 H   0  0  0  0  0
   14.9571    6.4707   -2.3722 H   0  0  0  0  0
   13.8291    8.2077   -0.9578 H   0  0  0  0  0
   12.2263    7.7545   -1.6837 H   0  0  0  0  0
   16.1241    5.5763    0.7443 H   0  0  0  0  0
    3.6171    2.4394   -1.0777 H   0  0  0  0  0
   -0.2191    3.0284    0.8637 H   0  0  0  0  0
   -1.2378    0.3371   -0.0200 H   0  0  0  0  0
   -1.3959    1.9083   -0.7346 H   0  0  0  0  0
   -2.3187    1.5464    0.7303 H   0  0  0  0  0
    0.5310    3.8229    2.7860 H   0  0  0  0  0
    0.5541    3.8278    5.2285 H   0  0  0  0  0
   -0.1935    1.8323    6.4919 H   0  0  0  0  0
   -0.9607   -0.1666    5.2934 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  6  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 25  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 44  1  0  0  0
  9 10  2  0  0  0
  9 45  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 46  1  0  0  0
 12 47  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 48  1  0  0  0
 15 16  2  0  0  0
 15 49  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 50  1  0  0  0
 18 51  1  0  0  0
 19 21  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  1  0  0  0
 20 52  1  0  0  0
 20 53  1  0  0  0
 21 54  1  0  0  0
 21 55  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 56  1  0  0  0
 25 26  1  0  0  0
 25 57  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 29  1  0  0  0
 29 31  1  0  0  0
 29 30  1  0  0  0
 29 58  1  0  0  0
 30 59  1  0  0  0
 30 60  1  0  0  0
 30 61  1  0  0  0
 31 32  2  0  0  0
 31 36  1  0  0  0
 32 33  1  0  0  0
 32 62  1  0  0  0
 33 34  2  0  0  0
 33 63  1  0  0  0
 34 35  1  0  0  0
 34 64  1  0  0  0
 35 36  2  0  0  0
 35 65  1  0  0  0
 36 37  1  0  0  0
 37 40  1  0  0  0
 37 39  1  0  0  0
 37 38  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2182031

>  <PubChem CID>
71453959

>  <Formula>
C29H25F3N4O4

>  <Molecular Weight>
550.538000

>  <IUPAC Name>
1-[4-[4-[4-methyl-5-[[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]carbonylamino]triazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

>  <XlogP>
5.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC1=C(N(N=N1)C2=CC=C(C=C2)C3=CC=C(C=C3)C4(CC4)C(=O)O)NC(=O)OC(C)C5=CC=CC=C5C(F)(F)F

>  <Isomeric SMILES>
CC1=C(N(N=N1)C2=CC=C(C=C2)C3=CC=C(C=C3)C4(CC4)C(=O)O)NC(=O)O[C@H](C)C5=CC=CC=C5C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C29H25F3N4O4/c1-17-25(33-27(39)40-18(2)23-5-3-4-6-24(23)29(30,31)32)36(35-34-17)22-13-9-20(10-14-22)19-7-11-21(12-8-19)28(15-16-28)26(37)38/h3-14,18H,15-16H2,1-2H3,(H,33,39)(H,37,38)/t18-/m1/s1

>  <InChI Key>
LDQIIGRTGGWHMN-GOSISDBHSA-N

