
 CHEMBL403542

 79 85  0  0  0  0  0  0  0  0999 V2000
   10.6868    5.7468    5.2380 C   0  0  0  0  0
   10.1209    4.5191    4.7913 O   0  0  0  0  0
    9.0887    4.6432    3.9040 C   0  0  0  0  0
    8.9664    3.6090    2.9796 C   0  0  0  0  0
    7.9581    3.6375    2.0135 C   0  0  0  0  0
    7.0438    4.7015    1.9605 C   0  0  0  0  0
    7.1457    5.7113    2.9286 C   0  0  0  0  0
    8.1614    5.6828    3.8927 C   0  0  0  0  0
    5.9494    4.7639    0.9159 C   0  0  0  0  0
    6.4606    4.4876   -0.4155 N   0  0  0  0  0
    7.2458    5.3394   -1.1654 C   0  0  0  0  0
    7.6634    4.6905   -2.2304 N   0  0  0  0  0
    7.0629    3.4605   -2.2447 N   0  0  0  0  0
    6.2660    3.3663   -1.1966 C   0  0  0  0  0
    5.2495    2.2701   -1.0098 C   0  0  0  0  0
    5.4764    1.4096    0.2529 C   0  0  0  0  0
    4.4603    0.3201    0.4260 C   0  0  0  0  0
    3.2523    0.4373    1.0883 C   0  0  0  0  0
    2.5611   -0.7329    0.9311 N   0  0  0  0  0
    3.3210   -1.6432    0.2362 C   0  0  0  0  0
    3.0238   -2.9576   -0.1414 C   0  0  0  0  0
    3.9897   -3.6546   -0.8709 C   0  0  0  0  0
    5.1995   -3.0556   -1.2133 C   0  0  0  0  0
    5.4765   -1.7361   -0.8355 C   0  0  0  0  0
    4.5218   -1.0130   -0.0920 C   0  0  0  0  0
    3.9243    2.8781   -1.0972 N   0  0  0  0  0
    2.8270    2.3299   -1.7109 C   0  0  0  0  0
    1.7714    2.9533   -1.7194 O   0  0  0  0  0
    3.0919    1.1194   -2.3131 O   0  0  0  0  0
    1.9974    0.3898   -2.8181 C   0  0  0  0  0
    2.2174   -0.2739   -4.0169 C   0  0  0  0  0
    1.2009   -1.0821   -4.5123 C   0  0  0  0  0
    0.0178   -1.2009   -3.7903 C   0  0  0  0  0
   -0.0940   -0.5141   -2.5898 C   0  0  0  0  0
    0.8785    0.2653   -2.0729 N   0  0  0  0  0
    7.4809    6.7819   -0.8675 C   0  0  0  0  0
    8.9548    7.1833   -0.9273 C   0  0  0  0  0
    9.1134    8.6427   -0.6114 C   0  0  0  0  0
    9.0393    9.6857   -1.5146 C   0  0  0  0  0
    9.1693   10.8623   -0.8279 N   0  0  0  0  0
    9.3201   10.6145    0.5161 C   0  0  0  0  0
    9.4625   11.5050    1.5875 C   0  0  0  0  0
    9.6048   10.9616    2.8677 C   0  0  0  0  0
    9.6118    9.5830    3.0644 C   0  0  0  0  0
    9.4689    8.7085    1.9810 C   0  0  0  0  0
    9.3119    9.2291    0.6805 C   0  0  0  0  0
   10.0222    6.2531    5.9444 H   0  0  0  0  0
   10.9370    6.4009    4.3953 H   0  0  0  0  0
   11.6161    5.5125    5.7665 H   0  0  0  0  0
    9.6748    2.7836    2.9970 H   0  0  0  0  0
    7.9207    2.8222    1.2951 H   0  0  0  0  0
    6.4437    6.5434    2.9380 H   0  0  0  0  0
    8.2013    6.4817    4.6260 H   0  0  0  0  0
    5.4821    5.7545    0.8808 H   0  0  0  0  0
    5.1523    4.0632    1.1661 H   0  0  0  0  0
    5.3575    1.6016   -1.8745 H   0  0  0  0  0
    5.4569    2.0177    1.1614 H   0  0  0  0  0
    6.4805    0.9678    0.2151 H   0  0  0  0  0
    2.7973    1.2722    1.6045 H   0  0  0  0  0
    1.6171   -0.8995    1.2504 H   0  0  0  0  0
    2.0767   -3.4201    0.1157 H   0  0  0  0  0
    3.7901   -4.6782   -1.1781 H   0  0  0  0  0
    5.9364   -3.6157   -1.7832 H   0  0  0  0  0
    6.4207   -1.2800   -1.1166 H   0  0  0  0  0
    3.7273    3.7732   -0.6786 H   0  0  0  0  0
    3.1593   -0.1700   -4.5428 H   0  0  0  0  0
    1.3322   -1.6164   -5.4486 H   0  0  0  0  0
   -0.7969   -1.8184   -4.1514 H   0  0  0  0  0
   -0.9987   -0.5786   -1.9930 H   0  0  0  0  0
    7.0745    7.0603    0.1097 H   0  0  0  0  0
    6.9121    7.3679   -1.6019 H   0  0  0  0  0
    9.3660    6.9790   -1.9240 H   0  0  0  0  0
    9.5409    6.5827   -0.2208 H   0  0  0  0  0
    8.8910    9.6879   -2.5867 H   0  0  0  0  0
    9.1456   11.7840   -1.2415 H   0  0  0  0  0
    9.4632   12.5796    1.4366 H   0  0  0  0  0
    9.7177   11.6274    3.7204 H   0  0  0  0  0
    9.7333    9.1817    4.0668 H   0  0  0  0  0
    9.4871    7.6354    2.1395 H   0  0  0  0  0
  1  2  1  0  0  0
  1 47  1  0  0  0
  1 48  1  0  0  0
  1 49  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 50  1  0  0  0
  5  6  2  0  0  0
  5 51  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 52  1  0  0  0
  8 53  1  0  0  0
  9 10  1  0  0  0
  9 54  1  0  0  0
  9 55  1  0  0  0
 10 14  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 36  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 15 26  1  0  0  0
 15 16  1  0  0  0
 15 56  1  0  0  0
 16 17  1  0  0  0
 16 57  1  0  0  0
 16 58  1  0  0  0
 17 25  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 59  1  0  0  0
 19 20  1  0  0  0
 19 60  1  0  0  0
 20 25  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 21 61  1  0  0  0
 22 23  2  0  0  0
 22 62  1  0  0  0
 23 24  1  0  0  0
 23 63  1  0  0  0
 24 25  2  0  0  0
 24 64  1  0  0  0
 26 27  1  0  0  0
 26 65  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 30  1  0  0  0
 30 31  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 66  1  0  0  0
 32 33  2  0  0  0
 32 67  1  0  0  0
 33 34  1  0  0  0
 33 68  1  0  0  0
 34 35  2  0  0  0
 34 69  1  0  0  0
 36 37  1  0  0  0
 36 70  1  0  0  0
 36 71  1  0  0  0
 37 38  1  0  0  0
 37 72  1  0  0  0
 37 73  1  0  0  0
 38 46  1  0  0  0
 38 39  2  0  0  0
 39 40  1  0  0  0
 39 74  1  0  0  0
 40 41  1  0  0  0
 40 75  1  0  0  0
 41 46  1  0  0  0
 41 42  2  0  0  0
 42 43  1  0  0  0
 42 76  1  0  0  0
 43 44  2  0  0  0
 43 77  1  0  0  0
 44 45  1  0  0  0
 44 78  1  0  0  0
 45 46  2  0  0  0
 45 79  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL403542

>  <PubChem CID>
44446188

>  <Formula>
C36H33N7O3

>  <Molecular Weight>
611.706000

>  <IUPAC Name>
pyridin-2-yl N-[(1S)-2-(1H-indol-3-yl)-1-[5-[2-(1H-indol-3-yl)ethyl]-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]carbamate

>  <XlogP>
5.9

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=CC=C(C=C1)CN2C(=NN=C2C(CC3=CNC4=CC=CC=C43)NC(=O)OC5=CC=CC=N5)CCC6=CNC7=CC=CC=C76

>  <Isomeric SMILES>
COC1=CC=C(C=C1)CN2C(=NN=C2[C@H](CC3=CNC4=CC=CC=C43)NC(=O)OC5=CC=CC=N5)CCC6=CNC7=CC=CC=C76

>  <InChI Std. ID>
InChI=1S/C36H33N7O3/c1-45-27-16-13-24(14-17-27)23-43-33(18-15-25-21-38-30-10-4-2-8-28(25)30)41-42-35(43)32(40-36(44)46-34-12-6-7-19-37-34)20-26-22-39-31-11-5-3-9-29(26)31/h2-14,16-17,19,21-22,32,38-39H,15,18,20,23H2,1H3,(H,40,44)/t32-/m0/s1

>  <InChI Key>
AMJHEXHBMBEBSJ-YTTGMZPUSA-N

