
 CHEMBL2182032

 65 69  0  0  0  0  0  0  0  0999 V2000
    1.6099   -1.0697   -0.1543 C   0  0  0  0  0
    3.0163   -0.6298   -0.0439 C   0  0  0  0  0
    3.6344    0.6117   -0.1234 C   0  0  0  0  0
    5.0021    0.3028   -0.0964 N   0  0  0  0  0
    5.1586   -1.0399   -0.0431 N   0  0  0  0  0
    3.9708   -1.6059    0.0343 N   0  0  0  0  0
    6.1425    1.1518   -0.1352 C   0  0  0  0  0
    6.0778    2.5134    0.1762 C   0  0  0  0  0
    7.2305    3.3123    0.0843 C   0  0  0  0  0
    8.4734    2.7789   -0.3015 C   0  0  0  0  0
    8.5244    1.4017   -0.5674 C   0  0  0  0  0
    7.3827    0.5971   -0.4822 C   0  0  0  0  0
    9.6866    3.6192   -0.4111 C   0  0  0  0  0
    9.9864    4.6089    0.5350 C   0  0  0  0  0
   11.1463    5.3903    0.4285 C   0  0  0  0  0
   12.0708    5.2124   -0.6145 C   0  0  0  0  0
   11.7719    4.2145   -1.5529 C   0  0  0  0  0
   10.6019    3.4454   -1.4624 C   0  0  0  0  0
   13.3400    6.0707   -0.6983 C   0  0  0  0  0
   13.8109    6.5432   -2.0773 C   0  0  0  0  0
   13.1513    7.5189   -1.1555 C   0  0  0  0  0
   14.3599    5.8532    0.3873 C   0  0  0  0  0
   14.1059    5.8924    1.5828 O   0  0  0  0  0
   15.6175    5.6590   -0.0539 O   0  0  0  0  0
    3.0740    1.8653   -0.3557 N   0  0  0  0  0
    1.7786    2.3281   -0.0034 C   0  0  0  0  0
    1.4850    3.4407   -0.3997 O   0  0  0  0  0
    1.0471    1.5183    0.7818 O   0  0  0  0  0
   -0.2440    2.0178    1.1752 C   0  0  0  0  0
   -1.3171    1.1546    0.5130 C   0  0  0  0  0
   -0.2692    2.0133    2.6910 C   0  0  0  0  0
    0.0972    3.1844    3.3803 C   0  0  0  0  0
    0.1194    3.2313    4.7844 C   0  0  0  0  0
   -0.2317    2.0823    5.5048 C   0  0  0  0  0
   -0.5856    0.9117    4.8364 C   0  0  0  0  0
   -0.5967    0.8747    3.4407 C   0  0  0  0  0
    0.5157    4.4893    5.5192 C   0  0  0  0  0
   -0.4745    4.9659    6.3176 F   0  0  0  0  0
    1.5971    4.2994    6.3251 F   0  0  0  0  0
    0.8530    5.5146    4.6847 F   0  0  0  0  0
    1.5568   -2.1020   -0.5160 H   0  0  0  0  0
    1.0537   -0.4543   -0.8669 H   0  0  0  0  0
    1.1195   -1.0404    0.8224 H   0  0  0  0  0
    5.1776    2.9892    0.5517 H   0  0  0  0  0
    7.1492    4.3718    0.3237 H   0  0  0  0  0
    9.4682    0.9296   -0.8354 H   0  0  0  0  0
    7.4897   -0.4629   -0.7101 H   0  0  0  0  0
    9.3344    4.7751    1.3893 H   0  0  0  0  0
   11.3447    6.1401    1.1937 H   0  0  0  0  0
   12.4557    4.0253   -2.3787 H   0  0  0  0  0
   10.4171    2.7036   -2.2365 H   0  0  0  0  0
   13.2615    6.2458   -2.9620 H   0  0  0  0  0
   14.8745    6.6500   -2.2552 H   0  0  0  0  0
   13.7736    8.2858   -0.7050 H   0  0  0  0  0
   12.1543    7.8591   -1.4091 H   0  0  0  0  0
   16.1403    5.5853    0.7740 H   0  0  0  0  0
    3.6353    2.5674   -0.8250 H   0  0  0  0  0
   -0.4139    3.0470    0.8355 H   0  0  0  0  0
   -1.1687    0.0883    0.7099 H   0  0  0  0  0
   -1.2700    1.2709   -0.5758 H   0  0  0  0  0
   -2.3214    1.4353    0.8482 H   0  0  0  0  0
    0.3670    4.0794    2.8182 H   0  0  0  0  0
   -0.2255    2.0952    6.5944 H   0  0  0  0  0
   -0.8515    0.0232    5.4053 H   0  0  0  0  0
   -0.8655   -0.0614    2.9564 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 37  1  0  0  0
 34 35  1  0  0  0
 34 63  1  0  0  0
 35 36  2  0  0  0
 35 64  1  0  0  0
 36 65  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>
CHEMBL2182032

>  <PubChem CID>
71455702

>  <Formula>
C29H25F3N4O4

>  <Molecular Weight>
550.538000

>  <IUPAC Name>
1-[4-[4-[4-methyl-5-[[(1R)-1-[3-(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=C5)C(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=C5)C(F)(F)F

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

>  <InChI Key>
GHKDKQCJENZFNI-GOSISDBHSA-N

