
 CHEMBL442773

 59 60  0  0  0  0  0  0  0  0999 V2000
    7.7135    8.9087    3.4438 C   0  0  0  0  0
    6.9845    8.3481    2.2325 C   0  0  0  0  0
    7.7637    7.1970    1.5988 C   0  0  0  0  0
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    7.9155    5.5101   -1.7036 C   0  0  0  0  0
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    9.6348    7.2420   -2.7160 N   0  0  0  0  0
    7.7465    4.3173    0.3503 C   0  0  0  0  0
    6.7776    4.0707    1.2200 N   0  0  0  0  0
    6.7612    2.8434    1.7322 C   0  0  0  0  0
    7.6528    1.8964    1.4607 N   0  0  0  0  0
    8.6179    2.2175    0.6014 C   0  0  0  0  0
    8.6648    3.4165    0.0164 N   0  0  0  0  0
    9.6239    1.2574    0.3104 N   0  0  0  0  0
   10.7860    1.8237   -0.3936 C   0  0  0  0  0
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    9.4353   -0.1490    0.2953 C   0  0  0  0  0
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    8.8230   -2.9791    0.3157 C   0  0  0  0  0
    7.8538   -2.0321    0.0036 C   0  0  0  0  0
    8.1543   -0.6615   -0.0056 C   0  0  0  0  0
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    8.8336   -4.9156    1.7202 C   0  0  0  0  0
    7.3592   -4.8664   -0.2464 C   0  0  0  0  0
   11.8545   -0.7786    0.9577 C   0  0  0  0  0
    5.6569    2.5085    2.6845 C   0  0  0  0  0
    7.1344    9.7211    3.8934 H   0  0  0  0  0
    8.6936    9.3065    3.1612 H   0  0  0  0  0
    7.8635    8.1360    4.2047 H   0  0  0  0  0
    6.8368    9.1496    1.4996 H   0  0  0  0  0
    5.9915    7.9993    2.5386 H   0  0  0  0  0
    7.8962    6.3987    2.3388 H   0  0  0  0  0
    8.7703    7.5394    1.3258 H   0  0  0  0  0
    6.9714    7.4819   -0.3695 H   0  0  0  0  0
    6.0296    6.3458    0.5703 H   0  0  0  0  0
    6.9216    5.7178   -2.1222 H   0  0  0  0  0
    8.1898    4.5166   -2.0810 H   0  0  0  0  0
   10.4740    2.4233   -1.2595 H   0  0  0  0  0
   11.4126    1.0469   -0.8392 H   0  0  0  0  0
   11.1499    3.6226    0.7963 H   0  0  0  0  0
   12.5953    2.9296    0.0606 H   0  0  0  0  0
   11.8611    2.1716    1.4839 H   0  0  0  0  0
   10.9028   -3.2098    0.7639 H   0  0  0  0  0
    6.8306   -2.3214   -0.2117 H   0  0  0  0  0
    7.3415    0.0158   -0.2583 H   0  0  0  0  0
    9.8747   -4.7813    2.0316 H   0  0  0  0  0
    8.6453   -5.9953    1.7263 H   0  0  0  0  0
    8.1773   -4.4563    2.4691 H   0  0  0  0  0
    7.2808   -4.5255   -1.2848 H   0  0  0  0  0
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    7.3815   -5.9617   -0.2758 H   0  0  0  0  0
   12.3416   -1.6248    1.4564 H   0  0  0  0  0
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   12.4472   -0.5549    0.0664 H   0  0  0  0  0
    5.6340    1.4354    2.8983 H   0  0  0  0  0
    4.6916    2.7917    2.2532 H   0  0  0  0  0
    5.7985    3.0505    3.6237 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
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  4 37  1  0  0  0
  5  9  1  0  0  0
  5  6  1  0  0  0
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  6 38  1  0  0  0
  6 39  1  0  0  0
  7  8  3  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
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 28 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL442773

>  <PubChem CID>
10571912

>  <Formula>
C21H31N7

>  <Molecular Weight>
381.528000

>  <IUPAC Name>
2-[butyl-[4-[4-(dimethylamino)-N-ethyl-2-methylanilino]-6-methyl-1,3,5-triazin-2-yl]amino]acetonitrile

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCCCN(CC#N)C1=NC(=NC(=N1)N(CC)C2=C(C=C(C=C2)N(C)C)C)C

>  <Isomeric SMILES>
CCCCN(CC#N)C1=NC(=NC(=N1)N(CC)C2=C(C=C(C=C2)N(C)C)C)C

>  <InChI Std. ID>
InChI=1S/C21H31N7/c1-7-9-13-27(14-12-22)20-23-17(4)24-21(25-20)28(8-2)19-11-10-18(26(5)6)15-16(19)3/h10-11,15H,7-9,13-14H2,1-6H3

>  <InChI Key>
AZAKRKXETQZRBN-UHFFFAOYSA-N

