
 CHEMBL2182040

 59 63  0  0  0  0  0  0  0  0999 V2000
   12.8129    2.7846    4.7479 C   0  0  0  0  0
   13.2602    2.7832    3.2848 C   0  0  0  0  0
   14.5839    2.0552    3.1432 C   0  0  0  0  0
   15.7824    2.7743    3.2923 C   0  0  0  0  0
   17.0176    2.1319    3.1970 C   0  0  0  0  0
   17.0732    0.7623    2.9542 C   0  0  0  0  0
   15.8944    0.0330    2.8147 C   0  0  0  0  0
   14.6564    0.6728    2.9144 C   0  0  0  0  0
   12.2588    2.1370    2.4734 O   0  0  0  0  0
   11.1934    2.9128    2.1916 C   0  0  0  0  0
   11.0367    4.0793    2.4905 O   0  0  0  0  0
   10.1897    2.1651    1.5166 N   0  0  0  0  0
    8.9312    2.6721    1.1873 C   0  0  0  0  0
    8.4710    3.9674    1.3263 C   0  0  0  0  0
    7.2433    4.0941    0.7536 N   0  0  0  0  0
    6.9067    2.9209    0.2470 N   0  0  0  0  0
    7.8617    2.0149    0.5743 N   0  0  0  0  0
    7.6812    0.6417    0.2689 C   0  0  0  0  0
    8.3563   -0.3669    0.9597 C   0  0  0  0  0
    8.1493   -1.7111    0.6114 C   0  0  0  0  0
    7.2787   -2.0871   -0.4295 C   0  0  0  0  0
    6.5925   -1.0545   -1.0887 C   0  0  0  0  0
    6.7721    0.2880   -0.7362 C   0  0  0  0  0
    7.0841   -3.5078   -0.8063 C   0  0  0  0  0
    8.1399   -4.4313   -0.7557 C   0  0  0  0  0
    7.9550   -5.7753   -1.1065 C   0  0  0  0  0
    6.7129   -6.2601   -1.5420 C   0  0  0  0  0
    5.6574   -5.3396   -1.5947 C   0  0  0  0  0
    5.8374   -3.9958   -1.2323 C   0  0  0  0  0
    6.5219   -7.7308   -1.9185 C   0  0  0  0  0
    5.9958   -8.0275   -3.3242 C   0  0  0  0  0
    7.4314   -8.3013   -3.0090 C   0  0  0  0  0
    6.1890   -8.6567   -0.7834 C   0  0  0  0  0
    6.7705   -8.6646    0.2909 O   0  0  0  0  0
    5.1997   -9.5370   -1.0476 O   0  0  0  0  0
   11.8836    3.3497    4.8742 H   0  0  0  0  0
   13.5698    3.2289    5.4016 H   0  0  0  0  0
   12.6067    1.7662    5.0973 H   0  0  0  0  0
   13.4046    3.8120    2.9283 H   0  0  0  0  0
   15.7652    3.8444    3.4924 H   0  0  0  0  0
   17.9376    2.6997    3.3165 H   0  0  0  0  0
   18.0358    0.2621    2.8802 H   0  0  0  0  0
   15.9417   -1.0381    2.6340 H   0  0  0  0  0
   13.7533    0.0761    2.8179 H   0  0  0  0  0
   10.4454    1.2246    1.2503 H   0  0  0  0  0
    8.9528    4.8320    1.7592 H   0  0  0  0  0
    8.9851   -0.1682    1.8210 H   0  0  0  0  0
    8.6595   -2.4794    1.1923 H   0  0  0  0  0
    5.9070   -1.2797   -1.9047 H   0  0  0  0  0
    6.2073    1.0421   -1.2837 H   0  0  0  0  0
    9.1359   -4.1211   -0.4483 H   0  0  0  0  0
    8.7988   -6.4596   -1.0326 H   0  0  0  0  0
    4.6717   -5.6694   -1.9178 H   0  0  0  0  0
    4.9709   -3.3390   -1.2769 H   0  0  0  0  0
    5.7768   -7.1991   -3.9887 H   0  0  0  0  0
    5.3371   -8.8771   -3.4692 H   0  0  0  0  0
    7.7417   -9.3376   -2.9266 H   0  0  0  0  0
    8.1775   -7.6584   -3.4617 H   0  0  0  0  0
    5.1453  -10.0734   -0.2293 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  9  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
  5  6  2  0  0  0
  5 41  1  0  0  0
  6  7  1  0  0  0
  6 42  1  0  0  0
  7  8  2  0  0  0
  7 43  1  0  0  0
  8 44  1  0  0  0
  9 10  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 45  1  0  0  0
 13 14  2  0  0  0
 13 17  1  0  0  0
 14 15  1  0  0  0
 14 46  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 47  1  0  0  0
 20 21  2  0  0  0
 20 48  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 49  1  0  0  0
 23 50  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 51  1  0  0  0
 26 27  2  0  0  0
 26 52  1  0  0  0
 27 28  1  0  0  0
 27 30  1  0  0  0
 28 29  2  0  0  0
 28 53  1  0  0  0
 29 54  1  0  0  0
 30 32  1  0  0  0
 30 31  1  0  0  0
 30 33  1  0  0  0
 31 32  1  0  0  0
 31 55  1  0  0  0
 31 56  1  0  0  0
 32 57  1  0  0  0
 32 58  1  0  0  0
 33 35  1  0  0  0
 33 34  2  0  0  0
 35 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2182040

>  <PubChem CID>
71267051

>  <Formula>
C27H24N4O4

>  <Molecular Weight>
468.513000

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

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C1=CC=CC=C1)OC(=O)NC2=CN=NN2C3=CC=C(C=C3)C4=CC=C(C=C4)C5(CC5)C(=O)O

>  <Isomeric SMILES>
C[C@H](C1=CC=CC=C1)OC(=O)NC2=CN=NN2C3=CC=C(C=C3)C4=CC=C(C=C4)C5(CC5)C(=O)O

>  <InChI Std. ID>
InChI=1S/C27H24N4O4/c1-18(19-5-3-2-4-6-19)35-26(34)29-24-17-28-30-31(24)23-13-9-21(10-14-23)20-7-11-22(12-8-20)27(15-16-27)25(32)33/h2-14,17-18H,15-16H2,1H3,(H,29,34)(H,32,33)/t18-/m1/s1

>  <InChI Key>
JBJOXXMKJMCKEL-GOSISDBHSA-N

