
 CHEMBL235012

 54 56  0  0  0  0  0  0  0  0999 V2000
    2.6575    1.1901    0.1613 C   0  0  0  0  0
    3.1877   -0.2457    0.2094 C   0  0  0  0  0
    2.4702   -1.0333    1.3102 C   0  0  0  0  0
    2.9785   -0.9499   -1.1661 C   0  0  0  0  0
    2.3057   -0.4741   -2.0779 O   0  0  0  0  0
    3.5897   -2.1801   -1.2769 N   0  0  0  0  0
    3.5172   -2.9896   -2.4861 C   0  0  0  0  0
    4.9193   -3.4142   -2.9744 C   0  0  0  0  0
    5.8318   -2.2642   -3.2907 C   0  0  0  0  0
    5.9159   -1.5857   -4.4920 C   0  0  0  0  0
    6.8841   -0.6222   -4.3731 N   0  0  0  0  0
    7.4360   -0.6505   -3.1153 C   0  0  0  0  0
    8.4467    0.1383   -2.5538 C   0  0  0  0  0
    8.8088   -0.1174   -1.2280 C   0  0  0  0  0
    8.1917   -1.1302   -0.4989 C   0  0  0  0  0
    7.1958   -1.9217   -1.0817 C   0  0  0  0  0
    6.7980   -1.6754   -2.4125 C   0  0  0  0  0
    2.7187   -4.2012   -2.1263 C   0  0  0  0  0
    3.0239   -5.0749   -1.1820 N   0  0  0  0  0
    2.0551   -6.0410   -1.2185 N   0  0  0  0  0
    1.1619   -5.7788   -2.1588 N   0  0  0  0  0
    1.5488   -4.6134   -2.7087 N   0  0  0  0  0
    0.7845   -4.0388   -3.7909 C   0  0  0  0  0
   -0.7245   -4.1478   -3.5982 C   0  0  0  0  0
   -1.4137   -3.4386   -4.7283 C   0  0  0  0  0
   -0.9790   -3.3779   -5.8693 O   0  0  0  0  0
   -2.5828   -2.8894   -4.3011 O   0  0  0  0  0
   -3.2783   -2.1466   -5.3041 C   0  0  0  0  0
    4.6313   -0.1834    0.5290 N   0  0  0  0  0
    3.1508    1.7728   -0.6260 H   0  0  0  0  0
    2.8195    1.7097    1.1133 H   0  0  0  0  0
    1.5818    1.2076   -0.0473 H   0  0  0  0  0
    2.5656   -0.5387    2.2838 H   0  0  0  0  0
    2.8670   -2.0493    1.4169 H   0  0  0  0  0
    1.4016   -1.1292    1.0854 H   0  0  0  0  0
    3.9726   -2.6191   -0.4508 H   0  0  0  0  0
    3.0334   -2.4120   -3.2790 H   0  0  0  0  0
    4.8149   -4.0379   -3.8727 H   0  0  0  0  0
    5.4063   -4.0512   -2.2239 H   0  0  0  0  0
    5.3792   -1.7061   -5.4223 H   0  0  0  0  0
    7.1622    0.0186   -5.1047 H   0  0  0  0  0
    8.9386    0.9212   -3.1221 H   0  0  0  0  0
    9.5890    0.4804   -0.7617 H   0  0  0  0  0
    8.4892   -1.3114    0.5312 H   0  0  0  0  0
    6.7346   -2.7177   -0.5062 H   0  0  0  0  0
    1.1027   -4.5569   -4.7032 H   0  0  0  0  0
    1.0642   -2.9860   -3.8894 H   0  0  0  0  0
   -1.0099   -3.6874   -2.6452 H   0  0  0  0  0
   -1.0625   -5.1900   -3.5919 H   0  0  0  0  0
   -4.1467   -1.6761   -4.8364 H   0  0  0  0  0
   -3.6268   -2.8147   -6.0979 H   0  0  0  0  0
   -2.6380   -1.3586   -5.7136 H   0  0  0  0  0
    5.1227    0.2805   -0.2404 H   0  0  0  0  0
    5.0295   -1.1172    0.5713 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2 29  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 36  1  0  0  0
  7 18  1  0  0  0
  7  8  1  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 38  1  0  0  0
  8 39  1  0  0  0
  9 17  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 40  1  0  0  0
 11 12  1  0  0  0
 11 41  1  0  0  0
 12 17  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 42  1  0  0  0
 14 15  2  0  0  0
 14 43  1  0  0  0
 15 16  1  0  0  0
 15 44  1  0  0  0
 16 17  2  0  0  0
 16 45  1  0  0  0
 18 22  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
 23 46  1  0  0  0
 23 47  1  0  0  0
 24 25  1  0  0  0
 24 48  1  0  0  0
 24 49  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 28  1  0  0  0
 28 50  1  0  0  0
 28 51  1  0  0  0
 28 52  1  0  0  0
 29 53  1  0  0  0
 29 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL235012

>  <PubChem CID>
44434018

>  <Formula>
C19H25N7O3

>  <Molecular Weight>
399.455000

>  <IUPAC Name>
methyl 3-[5-[(1R)-1-[(2-amino-2-methylpropanoyl)amino]-2-(1H-indol-3-yl)ethyl]tetrazol-1-yl]propanoate

>  <XlogP>
0.3

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)(C(=O)NC(CC1=CNC2=CC=CC=C21)C3=NN=NN3CCC(=O)OC)N

>  <Isomeric SMILES>
CC(C)(C(=O)N[C@H](CC1=CNC2=CC=CC=C21)C3=NN=NN3CCC(=O)OC)N

>  <InChI Std. ID>
InChI=1S/C19H25N7O3/c1-19(2,20)18(28)22-15(10-12-11-21-14-7-5-4-6-13(12)14)17-23-24-25-26(17)9-8-16(27)29-3/h4-7,11,15,21H,8-10,20H2,1-3H3,(H,22,28)/t15-/m1/s1

>  <InChI Key>
AWZYAFVOPINYSN-OAHLLOKOSA-N

