
 CHEMBL3290578

 38 40  0  0  0  0  0  0  0  0999 V2000
    0.2569   -0.3385   -1.2382 C   0  0  0  0  0
    1.5209   -0.4047   -0.5077 N   0  0  0  0  0
    2.2374   -1.6710   -0.7687 C   0  0  0  0  0
    2.8350   -1.8160   -2.1871 C   0  0  0  0  0
    3.6413   -0.6417   -2.5537 N   0  0  0  0  0
    3.0256    0.6666   -2.2799 C   0  0  0  0  0
    2.4156    0.7185   -0.8596 C   0  0  0  0  0
    4.2312   -0.7305   -3.8204 C   0  0  0  0  0
    4.6453    0.3842   -4.4161 N   0  0  0  0  0
    5.1950    0.2487   -5.6109 C   0  0  0  0  0
    5.3868   -0.8966   -6.2367 N   0  0  0  0  0
    4.9522   -1.9655   -5.5758 C   0  0  0  0  0
    4.3773   -1.9302   -4.3737 N   0  0  0  0  0
    5.1042   -3.2881   -6.2218 C   0  0  0  0  0
    4.6878   -4.4726   -5.5799 C   0  0  0  0  0
    4.8212   -5.7254   -6.1899 C   0  0  0  0  0
    5.3784   -5.8172   -7.4607 C   0  0  0  0  0
    5.8026   -4.6707   -8.1240 C   0  0  0  0  0
    5.6653   -3.4209   -7.5081 C   0  0  0  0  0
    5.5586   -7.5057   -8.2891 Br  0  0  0  0  0
    5.6356    1.3969   -6.2406 N   0  0  0  0  0
   -0.2729    0.5898   -0.9968 H   0  0  0  0  0
   -0.4009   -1.1606   -0.9344 H   0  0  0  0  0
    0.3772   -0.3861   -2.3253 H   0  0  0  0  0
    1.5791   -2.5236   -0.5603 H   0  0  0  0  0
    3.0551   -1.7470   -0.0392 H   0  0  0  0  0
    3.4539   -2.7224   -2.1874 H   0  0  0  0  0
    2.0239   -1.9619   -2.9121 H   0  0  0  0  0
    3.7749    1.4663   -2.3406 H   0  0  0  0  0
    2.2444    0.8802   -3.0211 H   0  0  0  0  0
    3.2375    0.7285   -0.1311 H   0  0  0  0  0
    1.8908    1.6720   -0.7218 H   0  0  0  0  0
    4.2488   -4.4268   -4.5840 H   0  0  0  0  0
    4.4868   -6.6152   -5.6631 H   0  0  0  0  0
    6.2388   -4.7321   -9.1175 H   0  0  0  0  0
    6.0018   -2.5374   -8.0494 H   0  0  0  0  0
    6.3753    1.1734   -6.8917 H   0  0  0  0  0
    5.8313    2.1111   -5.5525 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 25  1  0  0  0
  3 26  1  0  0  0
  4  5  1  0  0  0
  4 27  1  0  0  0
  4 28  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  1  0  0  0
  6 29  1  0  0  0
  6 30  1  0  0  0
  7 31  1  0  0  0
  7 32  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 21  1  0  0  0
 11 12  1  0  0  0
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 12 14  1  0  0  0
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 14 19  1  0  0  0
 15 16  1  0  0  0
 15 33  1  0  0  0
 16 17  2  0  0  0
 16 34  1  0  0  0
 17 18  1  0  0  0
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 21 38  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3290578

>  <PubChem CID>
90645145

>  <Formula>
C14H17BrN6

>  <Molecular Weight>
349.236000

>  <IUPAC Name>
4-(4-bromophenyl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine

>  <XlogP>
2.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CN1CCN(CC1)C2=NC(=NC(=N2)C3=CC=C(C=C3)Br)N

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

>  <InChI Std. ID>
InChI=1S/C14H17BrN6/c1-20-6-8-21(9-7-20)14-18-12(17-13(16)19-14)10-2-4-11(15)5-3-10/h2-5H,6-9H2,1H3,(H2,16,17,18,19)

>  <InChI Key>
AOUFPRQIPFCXPL-UHFFFAOYSA-N

