
 CHEMBL3628042

 42 44  0  0  0  0  0  0  0  0999 V2000
   -0.5296   -0.1361   -2.3389 C   0  0  0  0  0
    0.5591   -0.0704   -1.3663 N   0  0  0  0  0
    1.3767   -1.3021   -1.3772 C   0  0  0  0  0
    2.2622   -1.5009   -2.6286 C   0  0  0  0  0
    3.0684   -0.3029   -2.9110 N   0  0  0  0  0
    2.3434    0.9767   -2.8755 C   0  0  0  0  0
    1.4491    1.0835   -1.6180 C   0  0  0  0  0
    3.9242   -0.4360   -4.0103 C   0  0  0  0  0
    4.4279    0.6630   -4.5688 N   0  0  0  0  0
    5.2400    0.4873   -5.5987 C   0  0  0  0  0
    5.6037   -0.6791   -6.0931 N   0  0  0  0  0
    5.0586   -1.7194   -5.4751 C   0  0  0  0  0
    4.2273   -1.6557   -4.4402 N   0  0  0  0  0
    5.3810   -3.0701   -5.9453 C   0  0  0  0  0
    6.1989   -3.3507   -6.9739 C   0  0  0  0  0
    6.5053   -4.7133   -7.4334 C   0  0  0  0  0
    6.6119   -5.7972   -6.5513 C   0  0  0  0  0
    6.9314   -7.0674   -7.0339 C   0  0  0  0  0
    7.1609   -7.2740   -8.3919 C   0  0  0  0  0
    7.0751   -6.1997   -9.2752 C   0  0  0  0  0
    6.7541   -4.9262   -8.7968 C   0  0  0  0  0
    7.0487   -8.3907   -5.9389 Cl  0  0  0  0  0
    5.7829    1.6192   -6.1782 N   0  0  0  0  0
   -1.1435    0.7697   -2.2831 H   0  0  0  0  0
   -1.1935   -0.9768   -2.1088 H   0  0  0  0  0
   -0.1863   -0.2490   -3.3721 H   0  0  0  0  0
    0.7331   -2.1800   -1.2414 H   0  0  0  0  0
    2.0280   -1.2764   -0.4932 H   0  0  0  0  0
    2.9116   -2.3640   -2.4333 H   0  0  0  0  0
    1.6282   -1.7443   -3.4911 H   0  0  0  0  0
    3.0459    1.8192   -2.8462 H   0  0  0  0  0
    1.7245    1.0857   -3.7755 H   0  0  0  0  0
    2.1000    1.1970   -0.7407 H   0  0  0  0  0
    0.8592    2.0072   -1.6663 H   0  0  0  0  0
    4.8836   -3.8587   -5.3897 H   0  0  0  0  0
    6.6653   -2.5439   -7.5367 H   0  0  0  0  0
    6.4589   -5.6597   -5.4842 H   0  0  0  0  0
    7.4108   -8.2633   -8.7649 H   0  0  0  0  0
    7.2584   -6.3512  -10.3360 H   0  0  0  0  0
    6.6912   -4.1002   -9.5031 H   0  0  0  0  0
    6.6580    1.3887   -6.6282 H   0  0  0  0  0
    5.7999    2.3725   -5.5043 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 27  1  0  0  0
  3 28  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  4 30  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  1  0  0  0
  6 31  1  0  0  0
  6 32  1  0  0  0
  7 33  1  0  0  0
  7 34  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 23  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 14  1  0  0  0
 14 15  2  0  0  0
 14 35  1  0  0  0
 15 16  1  0  0  0
 15 36  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 37  1  0  0  0
 18 19  2  0  0  0
 18 22  1  0  0  0
 19 20  1  0  0  0
 19 38  1  0  0  0
 20 21  2  0  0  0
 20 39  1  0  0  0
 21 40  1  0  0  0
 23 41  1  0  0  0
 23 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3628042

>  <PubChem CID>
122193095

>  <Formula>
C16H19ClN6

>  <Molecular Weight>
330.820000

>  <IUPAC Name>
4-[(E)-2-(3-chlorophenyl)ethenyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CN1CCN(CC1)C2=NC(=NC(=N2)C=CC3=CC(=CC=C3)Cl)N

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

>  <InChI Std. ID>
InChI=1S/C16H19ClN6/c1-22-7-9-23(10-8-22)16-20-14(19-15(18)21-16)6-5-12-3-2-4-13(17)11-12/h2-6,11H,7-10H2,1H3,(H2,18,19,20,21)/b6-5+

>  <InChI Key>
PATVLDHTCBKUPZ-AATRIKPKSA-N

