
 SCHEMBL13018947

 87 93  0  0  0  0  0  0  0  0999 V2000
    8.8117    2.5349    6.8384 C   0  0  0  0  0
    7.4937    2.1772    6.4346 O   0  0  0  0  0
    7.0947    2.6462    5.2128 C   0  0  0  0  0
    5.7138    2.7296    5.0308 C   0  0  0  0  0
    5.1763    3.2217    3.8348 C   0  0  0  0  0
    6.0255    3.6375    2.7920 C   0  0  0  0  0
    7.4133    3.5091    2.9790 C   0  0  0  0  0
    7.9431    3.0155    4.1756 C   0  0  0  0  0
    5.4146    4.2675    1.5539 C   0  0  0  0  0
    6.2916    4.2720    0.3951 N   0  0  0  0  0
    7.1791    5.2622    0.0230 C   0  0  0  0  0
    7.8873    4.8279   -0.9971 N   0  0  0  0  0
    7.4157    3.5940   -1.3549 N   0  0  0  0  0
    6.4028    3.2901   -0.5673 C   0  0  0  0  0
    5.4900    2.1068   -0.7494 C   0  0  0  0  0
    4.8876    2.1701   -2.1727 C   0  0  0  0  0
    3.9881    1.0288   -2.5362 C   0  0  0  0  0
    2.8328    0.6437   -1.8845 C   0  0  0  0  0
    2.3193   -0.4486   -2.5281 N   0  0  0  0  0
    3.0967   -0.7710   -3.6166 C   0  0  0  0  0
    2.9466   -1.7927   -4.5629 C   0  0  0  0  0
    3.9041   -1.8829   -5.5772 C   0  0  0  0  0
    4.9677   -0.9873   -5.6401 C   0  0  0  0  0
    5.1044    0.0254   -4.6841 C   0  0  0  0  0
    4.1522    0.1391   -3.6485 C   0  0  0  0  0
    6.2895    0.9098   -0.5345 N   0  0  0  0  0
    5.8549   -0.1397    0.2489 C   0  0  0  0  0
    4.7971   -0.1122    0.8776 O   0  0  0  0  0
    6.8418   -1.3274    0.3100 C   0  0  0  0  0
    7.0373   -1.7764    1.7801 C   0  0  0  0  0
    5.9399   -2.5924    2.3378 N   0  0  0  0  0
    5.6412   -3.7015    1.4193 C   0  0  0  0  0
    5.3321   -3.2188   -0.0126 C   0  0  0  0  0
    6.4218   -2.4208   -0.6079 N   0  0  0  0  0
    7.3225    6.6111    0.6492 C   0  0  0  0  0
    8.7203    6.8247    1.2337 C   0  0  0  0  0
    8.8738    8.1889    1.8338 C   0  0  0  0  0
    8.6185    8.5421    3.1447 C   0  0  0  0  0
    8.8827    9.8778    3.2907 N   0  0  0  0  0
    9.3059   10.4128    2.0969 C   0  0  0  0  0
    9.6837   11.7232    1.7785 C   0  0  0  0  0
   10.0774   11.9829    0.4625 C   0  0  0  0  0
   10.0898   10.9716   -0.4947 C   0  0  0  0  0
    9.7086    9.6671   -0.1593 C   0  0  0  0  0
    9.3097    9.3770    1.1619 C   0  0  0  0  0
    3.8297    3.3836    3.6207 O   0  0  0  0  0
    2.9831    2.4733    4.3190 C   0  0  0  0  0
    8.9705    3.6165    6.7652 H   0  0  0  0  0
    9.5626    1.9865    6.2614 H   0  0  0  0  0
    8.9271    2.2517    7.8886 H   0  0  0  0  0
    5.0754    2.4350    5.8579 H   0  0  0  0  0
    8.1194    3.7887    2.2002 H   0  0  0  0  0
    9.0216    2.9317    4.2632 H   0  0  0  0  0
    5.1295    5.3007    1.7756 H   0  0  0  0  0
    4.4961    3.7512    1.2608 H   0  0  0  0  0
    4.6739    2.1201   -0.0228 H   0  0  0  0  0
    5.6985    2.2312   -2.9100 H   0  0  0  0  0
    4.3163    3.1023   -2.2811 H   0  0  0  0  0
    2.3473    1.0354   -1.0010 H   0  0  0  0  0
    1.4870   -0.9491   -2.2528 H   0  0  0  0  0
    2.1189   -2.4921   -4.5159 H   0  0  0  0  0
    3.8156   -2.6654   -6.3278 H   0  0  0  0  0
    5.7015   -1.0727   -6.4378 H   0  0  0  0  0
    5.9382    0.7163   -4.7465 H   0  0  0  0  0
    7.0974    0.7864   -1.1312 H   0  0  0  0  0
    7.8123   -0.9663   -0.0512 H   0  0  0  0  0
    7.1695   -0.8974    2.4221 H   0  0  0  0  0
    7.9639   -2.3582    1.8535 H   0  0  0  0  0
    5.1127   -1.9828    2.3537 H   0  0  0  0  0
    6.4874   -4.3993    1.4075 H   0  0  0  0  0
    4.7822   -4.2574    1.8098 H   0  0  0  0  0
    5.1576   -4.0950   -0.6503 H   0  0  0  0  0
    4.3999   -2.6415   -0.0240 H   0  0  0  0  0
    7.2205   -3.0469   -0.7186 H   0  0  0  0  0
    6.5703    6.7848    1.4239 H   0  0  0  0  0
    7.1310    7.3630   -0.1281 H   0  0  0  0  0
    9.4843    6.6779    0.4597 H   0  0  0  0  0
    8.9233    6.0718    2.0047 H   0  0  0  0  0
    8.2742    7.9558    3.9865 H   0  0  0  0  0
    8.7854   10.4002    4.1487 H   0  0  0  0  0
    9.6754   12.5135    2.5218 H   0  0  0  0  0
   10.3787   12.9898    0.1832 H   0  0  0  0  0
   10.3997   11.1937   -1.5128 H   0  0  0  0  0
    9.7242    8.8860   -0.9141 H   0  0  0  0  0
    2.9014    2.7493    5.3746 H   0  0  0  0  0
    3.3240    1.4382    4.2054 H   0  0  0  0  0
    1.9840    2.5463    3.8796 H   0  0  0  0  0
  1  2  1  0  0  0
  1 48  1  0  0  0
  1 49  1  0  0  0
  1 50  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 51  1  0  0  0
  5  6  2  0  0  0
  5 46  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 35  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 34  1  0  0  0
 29 30  1  0  0  0
 29 66  1  0  0  0
 30 31  1  0  0  0
 30 67  1  0  0  0
 30 68  1  0  0  0
 31 32  1  0  0  0
 31 69  1  0  0  0
 32 33  1  0  0  0
 32 70  1  0  0  0
 32 71  1  0  0  0
 33 34  1  0  0  0
 33 72  1  0  0  0
 33 73  1  0  0  0
 34 74  1  0  0  0
 35 36  1  0  0  0
 35 75  1  0  0  0
 35 76  1  0  0  0
 36 37  1  0  0  0
 36 77  1  0  0  0
 36 78  1  0  0  0
 37 45  1  0  0  0
 37 38  2  0  0  0
 38 39  1  0  0  0
 38 79  1  0  0  0
 39 40  1  0  0  0
 39 80  1  0  0  0
 40 45  1  0  0  0
 40 41  2  0  0  0
 41 42  1  0  0  0
 41 81  1  0  0  0
 42 43  2  0  0  0
 42 82  1  0  0  0
 43 44  1  0  0  0
 43 83  1  0  0  0
 44 45  2  0  0  0
 44 84  1  0  0  0
 46 47  1  0  0  0
 47 85  1  0  0  0
 47 86  1  0  0  0
 47 87  1  0  0  0
M  END

>  <Chemical Name>
SCHEMBL13018947

>  <PubChem CID>
23644737

>  <Formula>
C36H40N8O3

>  <Molecular Weight>
632.769000

>  <IUPAC Name>
N-[(1R)-1-[4-[(2,4-dimethoxyphenyl)methyl]-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperazine-2-carboxamide

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
COC1=CC(=C(C=C1)CN2C(=NN=C2C(CC3=CNC4=CC=CC=C43)NC(=O)C5CNCCN5)CCC6=CNC7=CC=CC=C76)OC

>  <Isomeric SMILES>
COC1=CC(=C(C=C1)CN2C(=NN=C2[C@@H](CC3=CNC4=CC=CC=C43)NC(=O)C5CNCCN5)CCC6=CNC7=CC=CC=C76)OC

>  <InChI Std. ID>
InChI=1S/C36H40N8O3/c1-46-26-13-11-24(33(18-26)47-2)22-44-34(14-12-23-19-39-29-9-5-3-7-27(23)29)42-43-35(44)31(41-36(45)32-21-37-15-16-38-32)17-25-20-40-30-10-6-4-8-28(25)30/h3-11,13,18-20,31-32,37-40H,12,14-17,21-22H2,1-2H3,(H,41,45)/t31-,32?/m1/s1

>  <InChI Key>
BEAVQQJSWGACGL-XGDNGBMYSA-N

