
 CHEMBL136596

 54 56  0  0  0  0  0  0  0  0999 V2000
    0.9271    1.7998   -1.3642 C   0  0  0  0  0
    2.4426    1.7584   -1.4857 C   0  0  0  0  0
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    6.6811   -0.1477   -4.4848 C   0  0  0  0  0
    5.4690   -0.6982   -4.0739 C   0  0  0  0  0
    5.0514   -0.5656   -2.7475 C   0  0  0  0  0
    5.1291    2.7157   -0.0329 C   0  0  0  0  0
    4.3428    3.7854    0.0389 N   0  0  0  0  0
    4.9525    4.9620    0.1339 C   0  0  0  0  0
    6.2689    5.1320    0.1841 N   0  0  0  0  0
    6.9847    4.0189    0.1747 C   0  0  0  0  0
    6.4530    2.8043    0.0620 N   0  0  0  0  0
    8.3783    4.0315    0.2433 N   0  0  0  0  0
    9.3485    5.0481    0.2748 C   0  0  0  0  0
   10.5025    4.8972   -0.5460 C   0  0  0  0  0
   11.4868    5.8996   -0.5841 C   0  0  0  0  0
   11.3418    7.0605    0.1616 C   0  0  0  0  0
   10.2188    7.2239    0.9629 C   0  0  0  0  0
    9.2273    6.2260    1.0463 C   0  0  0  0  0
    8.0973    6.4855    2.0063 C   0  0  0  0  0
   10.7067    3.6775   -1.4097 C   0  0  0  0  0
    4.0854    6.1796    0.1968 C   0  0  0  0  0
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    0.6148    2.5415   -0.6218 H   0  0  0  0  0
    0.5290    0.8248   -1.0663 H   0  0  0  0  0
    2.7954    2.7401   -1.8193 H   0  0  0  0  0
    2.7172    1.0469   -2.2705 H   0  0  0  0  0
    2.8117    0.3220    0.0711 H   0  0  0  0  0
    2.6898    1.9544    0.6656 H   0  0  0  0  0
    4.8278   -0.6064   -0.0871 H   0  0  0  0  0
    6.2469    0.3068    0.2936 H   0  0  0  0  0
    7.7007    1.1945   -1.5427 H   0  0  0  0  0
    8.4250    0.9653   -3.8857 H   0  0  0  0  0
    7.0007   -0.2418   -5.5188 H   0  0  0  0  0
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    4.0992   -0.9946   -2.4467 H   0  0  0  0  0
    8.7086    3.1056    0.0210 H   0  0  0  0  0
   12.3708    5.7823   -1.2069 H   0  0  0  0  0
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    7.6990    5.5585    2.4277 H   0  0  0  0  0
    7.3027    7.0526    1.5131 H   0  0  0  0  0
    8.4468    7.0753    2.8615 H   0  0  0  0  0
    9.8860    3.5769   -2.1271 H   0  0  0  0  0
   10.7680    2.7773   -0.7897 H   0  0  0  0  0
   11.6377    3.7399   -1.9839 H   0  0  0  0  0
    4.6869    7.0888    0.2887 H   0  0  0  0  0
    3.4189    6.1173    1.0625 H   0  0  0  0  0
    3.4797    6.2537   -0.7115 H   0  0  0  0  0
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  3 34  1  0  0  0
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  4  5  1  0  0  0
  5  6  1  0  0  0
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  5 36  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 37  1  0  0  0
  8  9  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL136596

>  <PubChem CID>
10546541

>  <Formula>
C22H27N5

>  <Molecular Weight>
361.493000

>  <IUPAC Name>
2-N-benzyl-4-N-(2,6-dimethylphenyl)-6-methyl-2-N-propyl-1,3,5-triazine-2,4-diamine

>  <XlogP>
5.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCN(CC1=CC=CC=C1)C2=NC(=NC(=N2)NC3=C(C=CC=C3C)C)C

>  <Isomeric SMILES>
CCCN(CC1=CC=CC=C1)C2=NC(=NC(=N2)NC3=C(C=CC=C3C)C)C

>  <InChI Std. ID>
InChI=1S/C22H27N5/c1-5-14-27(15-19-12-7-6-8-13-19)22-24-18(4)23-21(26-22)25-20-16(2)10-9-11-17(20)3/h6-13H,5,14-15H2,1-4H3,(H,23,24,25,26)

>  <InChI Key>
BELAWFDFLREXKL-UHFFFAOYSA-N

