
 CHEMBL3235704

 55 56  0  0  0  0  0  0  0  0999 V2000
    1.9044    2.8342   -2.8305 C   0  0  0  0  0
    1.8194    2.2849   -1.4163 C   0  0  0  0  0
    2.5903    1.0280   -1.2896 N   0  0  0  0  0
    1.8245   -0.0661   -0.6693 C   0  0  0  0  0
    1.0330   -0.8014   -1.7472 C   0  0  0  0  0
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    5.6647    2.6575   -0.4182 C   0  0  0  0  0
    6.5639    1.6962   -0.1909 N   0  0  0  0  0
    6.1658    0.4315   -0.3839 C   0  0  0  0  0
    4.8722    0.1220   -0.8568 C   0  0  0  0  0
    4.5896   -1.5666   -1.4569 S   0  0  0  0  0
    4.6178   -1.2209   -3.2462 C   0  0  0  0  0
    4.3058   -2.4928   -4.0150 C   0  0  0  0  0
    7.0362   -0.6504   -0.0627 N   0  0  0  0  0
    8.3705   -0.6907    0.4058 C   0  0  0  0  0
    8.8637    0.1291    1.4452 C   0  0  0  0  0
   10.2274    0.0644    1.8056 C   0  0  0  0  0
   11.1072   -0.8285    1.1937 C   0  0  0  0  0
   10.6093   -1.6899    0.2196 C   0  0  0  0  0
    9.2623   -1.6316   -0.1829 C   0  0  0  0  0
    8.8101   -2.6028   -1.2453 C   0  0  0  0  0
   12.5368   -0.9176    1.6367 C   0  0  0  0  0
    8.0080    1.0683    2.2528 C   0  0  0  0  0
    6.0996    4.0761   -0.2259 C   0  0  0  0  0
    1.3177    3.7549   -2.9095 H   0  0  0  0  0
    1.4990    2.1136   -3.5476 H   0  0  0  0  0
    2.9346    3.0583   -3.1197 H   0  0  0  0  0
    0.7568    2.0980   -1.2124 H   0  0  0  0  0
    2.1123    3.0400   -0.6760 H   0  0  0  0  0
    1.1245    0.3382    0.0740 H   0  0  0  0  0
    2.4348   -0.7731   -0.1028 H   0  0  0  0  0
    0.3116   -0.1351   -2.2320 H   0  0  0  0  0
    0.4813   -1.6396   -1.3136 H   0  0  0  0  0
    1.6866   -1.1939   -2.5307 H   0  0  0  0  0
    5.6102   -0.8519   -3.5250 H   0  0  0  0  0
    3.8824   -0.4507   -3.4961 H   0  0  0  0  0
    5.0463   -3.2754   -3.8171 H   0  0  0  0  0
    4.3174   -2.2907   -5.0909 H   0  0  0  0  0
    3.3131   -2.8817   -3.7632 H   0  0  0  0  0
    6.7980   -1.4297   -0.6655 H   0  0  0  0  0
   10.5986    0.7132    2.5980 H   0  0  0  0  0
   11.2779   -2.4174   -0.2369 H   0  0  0  0  0
    8.0108   -3.2435   -0.8576 H   0  0  0  0  0
    9.6234   -3.2633   -1.5649 H   0  0  0  0  0
    8.4571   -2.0634   -2.1299 H   0  0  0  0  0
   13.1767   -1.2815    0.8259 H   0  0  0  0  0
   12.6234   -1.6013    2.4869 H   0  0  0  0  0
   12.9153    0.0663    1.9320 H   0  0  0  0  0
    6.9665    0.7390    2.2990 H   0  0  0  0  0
    8.0690    2.0832    1.8493 H   0  0  0  0  0
    8.3544    1.1014    3.2928 H   0  0  0  0  0
    7.1846    4.1690   -0.3331 H   0  0  0  0  0
    5.8134    4.4189    0.7722 H   0  0  0  0  0
    5.6265    4.7226   -0.9713 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  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  6  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  5 33  1  0  0  0
  5 34  1  0  0  0
  5 35  1  0  0  0
  6 11  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 25  1  0  0  0
  9 10  1  0  0  0
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 11 12  1  0  0  0
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 15 16  1  0  0  0
 15 41  1  0  0  0
 16 21  1  0  0  0
 16 17  2  0  0  0
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 17 24  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3235704

>  <PubChem CID>
90670801

>  <Formula>
C20H30N4S

>  <Molecular Weight>
358.548000

>  <IUPAC Name>
4-N,4-N-diethyl-5-ethylsulfanyl-2-methyl-6-N-(2,4,6-trimethylphenyl)pyrimidine-4,6-diamine

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCN(CC)C1=NC(=NC(=C1SCC)NC2=C(C=C(C=C2C)C)C)C

>  <Isomeric SMILES>
CCN(CC)C1=NC(=NC(=C1SCC)NC2=C(C=C(C=C2C)C)C)C

>  <InChI Std. ID>
InChI=1S/C20H30N4S/c1-8-24(9-2)20-18(25-10-3)19(21-16(7)22-20)23-17-14(5)11-13(4)12-15(17)6/h11-12H,8-10H2,1-7H3,(H,21,22,23)

>  <InChI Key>
AVRJQTACPAMPAK-UHFFFAOYSA-N

