
 CHEMBL3969018

 65 69  0  0  0  0  0  0  0  0999 V2000
    3.9078   -0.3107    2.1416 C   0  0  0  0  0
    3.4793    1.1552    2.1361 C   0  0  0  0  0
    3.5615    1.8081    3.5095 C   0  0  0  0  0
    4.7378    2.4039    3.9956 C   0  0  0  0  0
    4.7872    2.9937    5.2720 C   0  0  0  0  0
    3.6422    2.9628    6.0790 C   0  0  0  0  0
    2.4732    2.3614    5.6194 C   0  0  0  0  0
    2.4335    1.7906    4.3464 C   0  0  0  0  0
    6.0483    3.6489    5.7835 C   0  0  0  0  0
    5.8482    4.9504    6.1340 F   0  0  0  0  0
    6.5409    3.0350    6.8947 F   0  0  0  0  0
    7.0652    3.6609    4.8783 F   0  0  0  0  0
    4.0651    1.9789    1.1016 O   0  0  0  0  0
    5.3847    1.9157    0.8059 C   0  0  0  0  0
    6.1727    1.1040    1.2671 O   0  0  0  0  0
    5.6813    2.9889    0.0126 N   0  0  0  0  0
    6.9707    3.4769   -0.1374 C   0  0  0  0  0
    7.4000    4.7930   -0.2146 C   0  0  0  0  0
    8.7543    4.8278   -0.4071 N   0  0  0  0  0
    9.1977    3.5811   -0.4412 N   0  0  0  0  0
    8.1378    2.7593   -0.2914 N   0  0  0  0  0
    8.3405    1.3505   -0.5132 C   0  0  0  0  0
    6.5957    5.9936   -0.0864 C   0  0  0  0  0
    6.8709    7.0942   -0.9008 C   0  0  0  0  0
    6.1114    8.2662   -0.7960 C   0  0  0  0  0
    5.0651    8.3862    0.1360 C   0  0  0  0  0
    4.8121    7.2783    0.9620 C   0  0  0  0  0
    5.5682    6.1013    0.8582 C   0  0  0  0  0
    4.2766    9.6345    0.2490 C   0  0  0  0  0
    2.8936    9.6163    0.4898 C   0  0  0  0  0
    2.1513   10.8033    0.5776 C   0  0  0  0  0
    2.7555   12.0598    0.4265 C   0  0  0  0  0
    4.1364   12.0767    0.1857 C   0  0  0  0  0
    4.8814   10.8934    0.1073 C   0  0  0  0  0
    1.9470   13.3514    0.4788 C   0  0  0  0  0
    1.0960   13.6274    1.7159 C   0  0  0  0  0
    2.3581   14.4017    1.5101 C   0  0  0  0  0
    1.4521   13.8508   -0.8397 C   0  0  0  0  0
    2.0906   14.5766   -1.5859 O   0  0  0  0  0
    0.2111   13.4240   -1.1521 O   0  0  0  0  0
    3.9324   -0.7127    1.1238 H   0  0  0  0  0
    3.2118   -0.9117    2.7370 H   0  0  0  0  0
    4.8988   -0.4510    2.5843 H   0  0  0  0  0
    2.4180    1.1502    1.8544 H   0  0  0  0  0
    5.6423    2.4102    3.3904 H   0  0  0  0  0
    3.6627    3.4057    7.0740 H   0  0  0  0  0
    1.5910    2.3339    6.2550 H   0  0  0  0  0
    1.5081    1.3238    4.0133 H   0  0  0  0  0
    4.9158    3.6442   -0.0771 H   0  0  0  0  0
    8.5561    0.8755    0.4459 H   0  0  0  0  0
    9.1918    1.2141   -1.1871 H   0  0  0  0  0
    7.4538    0.9211   -0.9841 H   0  0  0  0  0
    7.6812    7.0507   -1.6263 H   0  0  0  0  0
    6.3519    9.0909   -1.4644 H   0  0  0  0  0
    4.0358    7.3258    1.7231 H   0  0  0  0  0
    5.3592    5.2908    1.5527 H   0  0  0  0  0
    2.3639    8.6719    0.5935 H   0  0  0  0  0
    1.0786   10.7418    0.7536 H   0  0  0  0  0
    4.6463   13.0288    0.0477 H   0  0  0  0  0
    5.9527   10.9749   -0.0647 H   0  0  0  0  0
    1.0798   12.8948    2.5148 H   0  0  0  0  0
    0.1533   14.1475    1.5840 H   0  0  0  0  0
    2.2796   15.4471    1.2310 H   0  0  0  0  0
    3.1934   14.1896    2.1681 H   0  0  0  0  0
    0.0512   13.8156   -2.0351 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>
CHEMBL3969018

>  <PubChem CID>
72704617

>  <Formula>
C29H25F3N4O4

>  <Molecular Weight>
550.538000

>  <IUPAC Name>
1-[4-[4-[1-methyl-5-[1-[3-(trifluoromethyl)phenyl]ethoxycarbonylamino]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>
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

>  <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)

>  <InChI Key>
HKSCEHNRNXWQAZ-UHFFFAOYSA-N

