
 CHEMBL2182042

 58 61  0  0  0  0  0  0  0  0999 V2000
    4.0110   -1.2526   -0.2131 C   0  0  0  0  0
    4.2740   -0.3456   -1.4151 C   0  0  0  0  0
    3.1066   -0.3389   -2.3847 C   0  0  0  0  0
    3.2832   -0.8278   -3.6904 C   0  0  0  0  0
    2.2173   -0.8636   -4.5909 C   0  0  0  0  0
    0.9605   -0.4108   -4.1992 C   0  0  0  0  0
    0.7708    0.0840   -2.9102 C   0  0  0  0  0
    1.8374    0.1243   -2.0088 C   0  0  0  0  0
    4.5221    1.0039   -0.9666 O   0  0  0  0  0
    5.8266    1.2687   -0.6742 C   0  0  0  0  0
    6.7061    0.4255   -0.7261 O   0  0  0  0  0
    5.9557    2.5906   -0.3550 N   0  0  0  0  0
    7.1279    3.3074   -0.1203 C   0  0  0  0  0
    7.2793    4.6786    0.0815 C   0  0  0  0  0
    8.5953    4.9748    0.3178 N   0  0  0  0  0
    9.2888    3.8581    0.2490 N   0  0  0  0  0
    8.4332    2.8504   -0.0200 N   0  0  0  0  0
    9.0146    1.5370   -0.1083 C   0  0  0  0  0
    6.2828    5.7405    0.0682 C   0  0  0  0  0
    5.1821    5.7395   -0.7902 C   0  0  0  0  0
    4.2939    6.8264   -0.8119 C   0  0  0  0  0
    4.4838    7.9568    0.0041 C   0  0  0  0  0
    5.5969    7.9485    0.8570 C   0  0  0  0  0
    6.4814    6.8622    0.8863 C   0  0  0  0  0
    3.5687    9.1184   -0.0676 C   0  0  0  0  0
    2.1810    8.9471   -0.2045 C   0  0  0  0  0
    1.3173   10.0418   -0.3228 C   0  0  0  0  0
    1.8156   11.3480   -0.3001 C   0  0  0  0  0
    3.1902   11.5380   -0.1310 C   0  0  0  0  0
    4.0515   10.4385   -0.0240 C   0  0  0  0  0
    0.8849   12.5261   -0.4384 C   0  0  0  0  0
    0.3125   13.0022    0.8690 C   0  0  0  0  0
    0.4885   14.1008    1.3723 O   0  0  0  0  0
   -0.4934   12.1016    1.4669 O   0  0  0  0  0
    4.8740   -1.2615    0.4611 H   0  0  0  0  0
    3.8118   -2.2818   -0.5300 H   0  0  0  0  0
    3.1592   -0.9025    0.3797 H   0  0  0  0  0
    5.1485   -0.7293   -1.9566 H   0  0  0  0  0
    4.2552   -1.1930   -4.0167 H   0  0  0  0  0
    2.3681   -1.2496   -5.5960 H   0  0  0  0  0
    0.1288   -0.4447   -4.8980 H   0  0  0  0  0
   -0.2113    0.4358   -2.6051 H   0  0  0  0  0
    1.6694    0.5142   -1.0077 H   0  0  0  0  0
    5.0801    3.0967   -0.3410 H   0  0  0  0  0
    8.5637    0.8969    0.6525 H   0  0  0  0  0
   10.0889    1.5979    0.0932 H   0  0  0  0  0
    8.8848    1.1622   -1.1253 H   0  0  0  0  0
    5.0177    4.9318   -1.4971 H   0  0  0  0  0
    3.4640    6.7968   -1.5158 H   0  0  0  0  0
    5.8001    8.7950    1.5102 H   0  0  0  0  0
    7.3475    6.9127    1.5459 H   0  0  0  0  0
    1.7494    7.9486   -0.2162 H   0  0  0  0  0
    0.2490    9.8637   -0.4302 H   0  0  0  0  0
    3.6090   12.5421   -0.0951 H   0  0  0  0  0
    5.1185   10.6308    0.0727 H   0  0  0  0  0
    0.0574   12.2894   -1.1181 H   0  0  0  0  0
    1.4175   13.3650   -0.9037 H   0  0  0  0  0
   -0.7696   12.5443    2.2963 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  9  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  5  6  2  0  0  0
  5 40  1  0  0  0
  6  7  1  0  0  0
  6 41  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8 43  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 44  1  0  0  0
 13 17  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 19  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 18 45  1  0  0  0
 18 46  1  0  0  0
 18 47  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 48  1  0  0  0
 21 22  2  0  0  0
 21 49  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 23 50  1  0  0  0
 24 51  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 52  1  0  0  0
 27 28  2  0  0  0
 27 53  1  0  0  0
 28 29  1  0  0  0
 28 31  1  0  0  0
 29 30  2  0  0  0
 29 54  1  0  0  0
 30 55  1  0  0  0
 31 32  1  0  0  0
 31 56  1  0  0  0
 31 57  1  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
 34 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2182042

>  <PubChem CID>
71453960

>  <Formula>
C26H24N4O4

>  <Molecular Weight>
456.502000

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

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C1=CC=CC=C1)OC(=O)NC2=C(N=NN2C)C3=CC=C(C=C3)C4=CC=C(C=C4)CC(=O)O

>  <Isomeric SMILES>
C[C@H](C1=CC=CC=C1)OC(=O)NC2=C(N=NN2C)C3=CC=C(C=C3)C4=CC=C(C=C4)CC(=O)O

>  <InChI Std. ID>
InChI=1S/C26H24N4O4/c1-17(19-6-4-3-5-7-19)34-26(33)27-25-24(28-29-30(25)2)22-14-12-21(13-15-22)20-10-8-18(9-11-20)16-23(31)32/h3-15,17H,16H2,1-2H3,(H,27,33)(H,31,32)/t17-/m1/s1

>  <InChI Key>
CTNSCPPHPORJPG-QGZVFWFLSA-N

