
 CHEMBL3628052

 46 49  0  0  0  0  0  0  0  0999 V2000
    0.1936    0.5610   -1.3687 C   0  0  0  0  0
    1.4382    0.5066   -0.6049 N   0  0  0  0  0
    2.1523   -0.7711   -0.8145 C   0  0  0  0  0
    2.7857   -0.9557   -2.2126 C   0  0  0  0  0
    3.6163    0.2012   -2.5792 N   0  0  0  0  0
    3.0023    1.5206   -2.3622 C   0  0  0  0  0
    2.3490    1.6154   -0.9631 C   0  0  0  0  0
    4.2575    0.0781   -3.8170 C   0  0  0  0  0
    4.7765    1.1674   -4.3797 N   0  0  0  0  0
    5.3848    1.0023   -5.5430 C   0  0  0  0  0
    5.5328   -0.1482   -6.1699 N   0  0  0  0  0
    4.9874   -1.1804   -5.5398 C   0  0  0  0  0
    4.3518   -1.1248   -4.3731 N   0  0  0  0  0
    5.1102   -2.4787   -6.2076 C   0  0  0  0  0
    4.6157   -3.6337   -5.7285 C   0  0  0  0  0
    4.7198   -4.9182   -6.3499 C   0  0  0  0  0
    5.3722   -5.2008   -7.5311 C   0  0  0  0  0
    5.2473   -6.5436   -7.7736 N   0  0  0  0  0
    4.5227   -7.1457   -6.7714 C   0  0  0  0  0
    4.1566   -8.4874   -6.6076 C   0  0  0  0  0
    3.4066   -8.8221   -5.4770 C   0  0  0  0  0
    3.0382   -7.8521   -4.5488 C   0  0  0  0  0
    3.4137   -6.5151   -4.7271 C   0  0  0  0  0
    4.1729   -6.1472   -5.8595 C   0  0  0  0  0
    5.9474    2.1208   -6.1292 N   0  0  0  0  0
   -0.3370    1.4972   -1.1632 H   0  0  0  0  0
   -0.4759   -0.2502   -1.0615 H   0  0  0  0  0
    0.3413    0.4863   -2.4507 H   0  0  0  0  0
    1.4826   -1.6136   -0.6018 H   0  0  0  0  0
    2.9502   -0.8334   -0.0621 H   0  0  0  0  0
    3.3937   -1.8688   -2.1763 H   0  0  0  0  0
    1.9933   -1.1076   -2.9568 H   0  0  0  0  0
    3.7569    2.3151   -2.4218 H   0  0  0  0  0
    2.2462    1.7166   -3.1335 H   0  0  0  0  0
    3.1487    1.6427   -0.2108 H   0  0  0  0  0
    1.8254    2.5748   -0.8685 H   0  0  0  0  0
    5.6448   -2.4448   -7.1501 H   0  0  0  0  0
    4.0851   -3.6076   -4.7782 H   0  0  0  0  0
    5.9181   -4.5752   -8.2236 H   0  0  0  0  0
    5.6319   -7.0290   -8.5719 H   0  0  0  0  0
    4.4422   -9.2459   -7.3290 H   0  0  0  0  0
    3.1073   -9.8560   -5.3209 H   0  0  0  0  0
    2.4541   -8.1333   -3.6761 H   0  0  0  0  0
    3.1198   -5.7699   -3.9944 H   0  0  0  0  0
    6.7045    1.8446   -6.7392 H   0  0  0  0  0
    6.1602    2.8073   -5.4183 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  1  0  0  0
  6 33  1  0  0  0
  6 34  1  0  0  0
  7 35  1  0  0  0
  7 36  1  0  0  0
  8 13  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 25  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 14  1  0  0  0
 14 15  2  0  0  0
 14 37  1  0  0  0
 15 16  1  0  0  0
 15 38  1  0  0  0
 16 24  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 39  1  0  0  0
 18 19  1  0  0  0
 18 40  1  0  0  0
 19 24  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 20 41  1  0  0  0
 21 22  2  0  0  0
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 22 23  1  0  0  0
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 25 46  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3628052

>  <PubChem CID>
122193106

>  <Formula>
C18H21N7

>  <Molecular Weight>
335.415000

>  <IUPAC Name>
4-[(E)-2-(1H-indol-3-yl)ethenyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CN1CCN(CC1)C2=NC(=NC(=N2)C=CC3=CNC4=CC=CC=C43)N

>  <Isomeric SMILES>
CN1CCN(CC1)C2=NC(=NC(=N2)/C=C/C3=CNC4=CC=CC=C43)N

>  <InChI Std. ID>
InChI=1S/C18H21N7/c1-24-8-10-25(11-9-24)18-22-16(21-17(19)23-18)7-6-13-12-20-15-5-3-2-4-14(13)15/h2-7,12,20H,8-11H2,1H3,(H2,19,21,22,23)/b7-6+

>  <InChI Key>
BDKRIPLJWHZQFE-VOTSOKGWSA-N

