
 SMR000047376

 49 52  0  0  0  0  0  0  0  0999 V2000
    0.4327   -0.8007   -0.2531 C   0  0  0  0  0
    0.9973   -2.2454   -0.2128 C   0  0  0  0  0
    2.2578   -2.3614   -0.9757 N   0  0  0  0  0
    3.2454   -1.3315   -0.5809 C   0  0  0  0  0
    2.6351    0.0921   -0.6356 C   0  0  0  0  0
    1.3821    0.2668    0.1450 N   0  0  0  0  0
    1.6123    0.2569    1.6092 C   0  0  0  0  0
    2.4947    1.3855    2.1265 C   0  0  0  0  0
    1.9268    2.5705    2.3545 N   0  0  0  0  0
    2.7596    3.5176    2.7412 C   0  0  0  0  0
    4.0639    3.3724    2.8888 N   0  0  0  0  0
    4.5510    2.1591    2.6458 C   0  0  0  0  0
    3.8011    1.1316    2.2632 N   0  0  0  0  0
    5.9189    1.9029    2.7160 N   0  0  0  0  0
    7.0132    2.6902    3.0901 C   0  0  0  0  0
    8.2949    2.3168    2.6536 C   0  0  0  0  0
    9.4170    3.1024    2.9395 C   0  0  0  0  0
    9.2690    4.2768    3.6695 C   0  0  0  0  0
    8.0115    4.6674    4.1151 C   0  0  0  0  0
    6.8933    3.8799    3.8195 C   0  0  0  0  0
   10.6428    5.2517    4.0161 Cl  0  0  0  0  0
    2.2347    4.7789    2.9550 N   0  0  0  0  0
    2.1148   -2.5108   -2.3670 C   0  0  0  0  0
    1.2919   -3.5090   -2.8931 C   0  0  0  0  0
    1.1523   -3.6505   -4.2747 C   0  0  0  0  0
    1.8538   -2.8042   -5.1164 C   0  0  0  0  0
    2.6748   -1.8610   -4.5337 C   0  0  0  0  0
    2.8177   -1.7088   -3.1982 N   0  0  0  0  0
    0.0974   -0.5842   -1.2761 H   0  0  0  0  0
   -0.4704   -0.7471    0.3673 H   0  0  0  0  0
    0.2284   -2.9478   -0.5503 H   0  0  0  0  0
    1.2063   -2.5247    0.8273 H   0  0  0  0  0
    3.5681   -1.5490    0.4450 H   0  0  0  0  0
    4.1611   -1.3854   -1.1832 H   0  0  0  0  0
    3.3903    0.8260   -0.3357 H   0  0  0  0  0
    2.4029    0.3512   -1.6759 H   0  0  0  0  0
    2.0363   -0.6946    1.9510 H   0  0  0  0  0
    0.6443    0.3618    2.1162 H   0  0  0  0  0
    6.1112    0.9669    2.3920 H   0  0  0  0  0
    8.4308    1.4119    2.0659 H   0  0  0  0  0
   10.3955    2.7955    2.5818 H   0  0  0  0  0
    7.8857    5.5820    4.6877 H   0  0  0  0  0
    5.9262    4.2100    4.1895 H   0  0  0  0  0
    2.9561    5.4724    2.8070 H   0  0  0  0  0
    1.3868    4.8845    2.4139 H   0  0  0  0  0
    0.7734   -4.2016   -2.2400 H   0  0  0  0  0
    0.5079   -4.4235   -4.6823 H   0  0  0  0  0
    1.7744   -2.8840   -6.1940 H   0  0  0  0  0
    3.2622   -1.1772   -5.1391 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  3 23  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 37  1  0  0  0
  7 38  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 22  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 14  1  0  0  0
 14 15  1  0  0  0
 14 39  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 40  1  0  0  0
 17 18  2  0  0  0
 17 41  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  2  0  0  0
 19 42  1  0  0  0
 20 43  1  0  0  0
 22 44  1  0  0  0
 22 45  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 46  1  0  0  0
 25 26  2  0  0  0
 25 47  1  0  0  0
 26 27  1  0  0  0
 26 48  1  0  0  0
 27 28  2  0  0  0
 27 49  1  0  0  0
M  END

>  <Chemical Name>
SMR000047376

>  <PubChem CID>
666078

>  <Formula>
C19H21ClN8

>  <Molecular Weight>
396.883000

>  <IUPAC Name>
2-N-(4-chlorophenyl)-6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,3,5-triazine-2,4-diamine

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1CN(CCN1CC2=NC(=NC(=N2)NC3=CC=C(C=C3)Cl)N)C4=CC=CC=N4

>  <Isomeric SMILES>
C1CN(CCN1CC2=NC(=NC(=N2)NC3=CC=C(C=C3)Cl)N)C4=CC=CC=N4

>  <InChI Std. ID>
InChI=1S/C19H21ClN8/c20-14-4-6-15(7-5-14)23-19-25-16(24-18(21)26-19)13-27-9-11-28(12-10-27)17-3-1-2-8-22-17/h1-8H,9-13H2,(H3,21,23,24,25,26)

>  <InChI Key>
JBQYOMAORVUETK-UHFFFAOYSA-N

