
 CHEMBL3290579

 38 40  0  0  0  0  0  0  0  0999 V2000
    0.0598   -0.3382   -1.3070 C   0  0  0  0  0
    1.3333   -0.2367   -0.5984 N   0  0  0  0  0
    2.1473   -1.4607   -0.7577 C   0  0  0  0  0
    2.7510   -1.6801   -2.1643 C   0  0  0  0  0
    3.4681   -0.4829   -2.6267 N   0  0  0  0  0
    2.7420    0.7878   -2.4776 C   0  0  0  0  0
    2.1283    0.9205   -1.0635 C   0  0  0  0  0
    4.1055   -0.6296   -3.8628 C   0  0  0  0  0
    4.5017    0.4620   -4.5107 N   0  0  0  0  0
    5.1181    0.2744   -5.6658 C   0  0  0  0  0
    5.3842   -0.8985   -6.2062 N   0  0  0  0  0
    4.9569   -1.9414   -5.5001 C   0  0  0  0  0
    4.3234   -1.8545   -4.3299 N   0  0  0  0  0
    5.1964   -3.2936   -6.0505 C   0  0  0  0  0
    5.8276   -3.4817   -7.2964 C   0  0  0  0  0
    6.0519   -4.7603   -7.8219 C   0  0  0  0  0
    5.6457   -5.8826   -7.1063 C   0  0  0  0  0
    5.0194   -5.7350   -5.8725 C   0  0  0  0  0
    4.7994   -4.4531   -5.3539 C   0  0  0  0  0
    5.9739   -7.7813   -7.8812 I   0  0  0  0  0
    5.5556    1.3980   -6.3409 N   0  0  0  0  0
   -0.5416    0.5618   -1.1373 H   0  0  0  0  0
   -0.5243   -1.1801   -0.9187 H   0  0  0  0  0
    0.1710   -0.4726   -2.3876 H   0  0  0  0  0
    1.5600   -2.3414   -0.4699 H   0  0  0  0  0
    2.9710   -1.4078   -0.0330 H   0  0  0  0  0
    3.4341   -2.5362   -2.0944 H   0  0  0  0  0
    1.9531   -1.9423   -2.8709 H   0  0  0  0  0
    3.4162    1.6419   -2.6188 H   0  0  0  0  0
    1.9471    0.8586   -3.2313 H   0  0  0  0  0
    2.9468    1.0685   -0.3462 H   0  0  0  0  0
    1.5244    1.8349   -1.0113 H   0  0  0  0  0
    6.1527   -2.6196   -7.8778 H   0  0  0  0  0
    6.5419   -4.8573   -8.7873 H   0  0  0  0  0
    4.6958   -6.6005   -5.3002 H   0  0  0  0  0
    4.3081   -4.3648   -4.3856 H   0  0  0  0  0
    6.3392    1.1607   -6.9335 H   0  0  0  0  0
    5.6914    2.1570   -5.6870 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
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M  END

>  <Chemical Name>
CHEMBL3290579

>  <PubChem CID>
90645152

>  <Formula>
C14H17IN6

>  <Molecular Weight>
396.236000

>  <IUPAC Name>
4-(4-iodophenyl)-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)I)N

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

>  <InChI Std. ID>
InChI=1S/C14H17IN6/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>
AIOXPEONIJLZQJ-UHFFFAOYSA-N

