
 CHEMBL2182028

 58 61  0  0  0  0  0  0  0  0999 V2000
    1.6431   -1.0579   -0.1556 C   0  0  0  0  0
    3.0525   -0.6184   -0.0729 C   0  0  0  0  0
    3.6728    0.6197   -0.1758 C   0  0  0  0  0
    5.0390    0.3077   -0.1477 N   0  0  0  0  0
    5.1940   -1.0348   -0.0957 N   0  0  0  0  0
    4.0060   -1.5967    0.0015 N   0  0  0  0  0
    6.1790    1.1569   -0.1798 C   0  0  0  0  0
    6.1130    2.5119    0.1594 C   0  0  0  0  0
    7.2649    3.3115    0.0828 C   0  0  0  0  0
    8.5027    2.7832   -0.3217 C   0  0  0  0  0
    8.5564    1.4140   -0.6213 C   0  0  0  0  0
    7.4166    0.6076   -0.5450 C   0  0  0  0  0
    9.7111    3.6240   -0.4219 C   0  0  0  0  0
   10.0878    4.4947    0.6131 C   0  0  0  0  0
   11.2477    5.2731    0.5203 C   0  0  0  0  0
   12.0681    5.1950   -0.6103 C   0  0  0  0  0
   11.6956    4.3446   -1.6554 C   0  0  0  0  0
   10.5347    3.5706   -1.5596 C   0  0  0  0  0
   13.3145    6.0344   -0.7155 C   0  0  0  0  0
   13.0842    7.3237   -1.4559 C   0  0  0  0  0
   13.1084    7.4784   -2.6665 O   0  0  0  0  0
   12.7990    8.3585   -0.6392 O   0  0  0  0  0
    3.1197    1.8747   -0.4236 N   0  0  0  0  0
    1.8266    2.3432   -0.0786 C   0  0  0  0  0
    1.5338    3.4559   -0.4813 O   0  0  0  0  0
    1.0953    1.5419    0.7110 O   0  0  0  0  0
   -0.1776    2.0578    1.1410 C   0  0  0  0  0
   -1.2812    1.3624    0.3460 C   0  0  0  0  0
   -0.2288    1.8323    2.6371 C   0  0  0  0  0
    0.1828    2.8680    3.4940 C   0  0  0  0  0
    0.1999    2.6876    4.8779 C   0  0  0  0  0
   -0.1886    1.4685    5.4259 C   0  0  0  0  0
   -0.5921    0.4296    4.5912 C   0  0  0  0  0
   -0.6074    0.6068    3.2058 C   0  0  0  0  0
    1.5842   -2.1028   -0.4781 H   0  0  0  0  0
    1.0830   -0.4668   -0.8854 H   0  0  0  0  0
    1.1603   -0.9927    0.8235 H   0  0  0  0  0
    5.2124    2.9780    0.5454 H   0  0  0  0  0
    7.1908    4.3666    0.3461 H   0  0  0  0  0
    9.5008    0.9542   -0.9107 H   0  0  0  0  0
    7.5209   -0.4482   -0.7956 H   0  0  0  0  0
    9.4890    4.5636    1.5188 H   0  0  0  0  0
   11.5082    5.9368    1.3427 H   0  0  0  0  0
   12.3046    4.2786   -2.5556 H   0  0  0  0  0
   10.2748    2.9242   -2.3959 H   0  0  0  0  0
   14.1072    5.4800   -1.2332 H   0  0  0  0  0
   13.7226    6.2537    0.2789 H   0  0  0  0  0
   12.6472    9.1076   -1.2530 H   0  0  0  0  0
    3.6862    2.5704   -0.8931 H   0  0  0  0  0
   -0.2700    3.1353    0.9545 H   0  0  0  0  0
   -1.1892    0.2720    0.3810 H   0  0  0  0  0
   -1.2106    1.6373   -0.7128 H   0  0  0  0  0
   -2.2751    1.6417    0.7102 H   0  0  0  0  0
    0.4941    3.8299    3.0909 H   0  0  0  0  0
    0.5170    3.4983    5.5294 H   0  0  0  0  0
   -0.1754    1.3271    6.5039 H   0  0  0  0  0
   -0.8921   -0.5235    5.0210 H   0  0  0  0  0
   -0.9138   -0.2318    2.5861 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  6  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 23  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 38  1  0  0  0
  9 10  2  0  0  0
  9 39  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 40  1  0  0  0
 12 41  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 42  1  0  0  0
 15 16  2  0  0  0
 15 43  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 44  1  0  0  0
 18 45  1  0  0  0
 19 20  1  0  0  0
 19 46  1  0  0  0
 19 47  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 48  1  0  0  0
 23 24  1  0  0  0
 23 49  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 27  1  0  0  0
 27 29  1  0  0  0
 27 28  1  0  0  0
 27 50  1  0  0  0
 28 51  1  0  0  0
 28 52  1  0  0  0
 28 53  1  0  0  0
 29 30  2  0  0  0
 29 34  1  0  0  0
 30 31  1  0  0  0
 30 54  1  0  0  0
 31 32  2  0  0  0
 31 55  1  0  0  0
 32 33  1  0  0  0
 32 56  1  0  0  0
 33 34  2  0  0  0
 33 57  1  0  0  0
 34 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2182028

>  <PubChem CID>
71462860

>  <Formula>
C26H24N4O4

>  <Molecular Weight>
456.502000

>  <IUPAC Name>
2-[4-[4-[4-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-1-yl]phenyl]phenyl]acetic acid

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

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

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

>  <InChI Std. ID>
InChI=1S/C26H24N4O4/c1-17-25(27-26(33)34-18(2)20-6-4-3-5-7-20)30(29-28-17)23-14-12-22(13-15-23)21-10-8-19(9-11-21)16-24(31)32/h3-15,18H,16H2,1-2H3,(H,27,33)(H,31,32)/t18-/m1/s1

>  <InChI Key>
FFYAKASWZPHKKM-GOSISDBHSA-N

