
 CHEMBL3618323

 42 45  0  0  0  0  0  0  0  0999 V2000
    1.8413    1.4796    2.9861 C   0  0  0  0  0
    2.7288    1.2665    1.8953 O   0  0  0  0  0
    3.3807    2.3652    1.3994 C   0  0  0  0  0
    3.7879    3.5083    2.1004 C   0  0  0  0  0
    4.4757    4.5226    1.4061 C   0  0  0  0  0
    4.7658    4.4358    0.0306 C   0  0  0  0  0
    4.3598    3.2716   -0.6365 C   0  0  0  0  0
    3.6880    2.2508    0.0418 C   0  0  0  0  0
    5.4684    5.4911   -0.6676 N   0  0  0  0  0
    6.2271    5.1873   -1.7931 C   0  0  0  0  0
    6.8965    6.0088   -2.5426 N   0  0  0  0  0
    6.8300    7.2880   -2.1332 N   0  0  0  0  0
    7.4399    8.3600   -2.7180 C   0  0  0  0  0
    7.1000    9.4456   -1.9371 C   0  0  0  0  0
    6.2890    9.0465   -0.8937 N   0  0  0  0  0
    6.1472    7.7439   -1.0480 C   0  0  0  0  0
    5.3747    6.8350   -0.2410 C   0  0  0  0  0
    4.6754    7.2250    0.6921 O   0  0  0  0  0
    7.5062   10.8293   -2.1404 C   0  0  0  0  0
    8.3412   11.2159   -3.1996 C   0  0  0  0  0
    8.7102   12.5561   -3.3652 C   0  0  0  0  0
    8.2471   13.5197   -2.4727 C   0  0  0  0  0
    7.4190   13.1559   -1.4153 C   0  0  0  0  0
    7.0515   11.8165   -1.2515 C   0  0  0  0  0
    8.7013   15.1658   -2.6796 Cl  0  0  0  0  0
    3.5283    3.5586    3.4446 O   0  0  0  0  0
    3.8754    4.7404    4.1565 C   0  0  0  0  0
    1.1494    0.6318    3.0168 H   0  0  0  0  0
    1.2414    2.3872    2.8599 H   0  0  0  0  0
    2.3868    1.4832    3.9341 H   0  0  0  0  0
    4.8318    5.3822    1.9631 H   0  0  0  0  0
    4.5051    3.1309   -1.7037 H   0  0  0  0  0
    3.3800    1.3581   -0.4999 H   0  0  0  0  0
    6.2861    4.1208   -2.0516 H   0  0  0  0  0
    8.0400    8.2421   -3.6072 H   0  0  0  0  0
    8.7189   10.4876   -3.9118 H   0  0  0  0  0
    9.3573   12.8380   -4.1915 H   0  0  0  0  0
    7.0542   13.9026   -0.7154 H   0  0  0  0  0
    6.4022   11.5453   -0.4199 H   0  0  0  0  0
    3.5154    4.6277    5.1839 H   0  0  0  0  0
    3.3878    5.6237    3.7307 H   0  0  0  0  0
    4.9625    4.8643    4.1974 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 26  1  0  0  0
  5  6  2  0  0  0
  5 31  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 32  1  0  0  0
  8 33  1  0  0  0
  9 10  1  0  0  0
  9 17  1  0  0  0
 10 11  2  0  0  0
 10 34  1  0  0  0
 11 12  1  0  0  0
 12 16  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 35  1  0  0  0
 14 15  1  0  0  0
 14 19  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 36  1  0  0  0
 21 22  2  0  0  0
 21 37  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 23 38  1  0  0  0
 24 39  1  0  0  0
 26 27  1  0  0  0
 27 40  1  0  0  0
 27 41  1  0  0  0
 27 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3618323

>  <PubChem CID>
45278657

>  <Formula>
C19H15ClN4O3

>  <Molecular Weight>
382.804000

>  <IUPAC Name>
6-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)imidazo[2,1-f][1,2,4]triazin-4-one

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=C(C=C(C=C1)N2C=NN3C=C(N=C3C2=O)C4=CC=C(C=C4)Cl)OC

>  <Isomeric SMILES>
COC1=C(C=C(C=C1)N2C=NN3C=C(N=C3C2=O)C4=CC=C(C=C4)Cl)OC

>  <InChI Std. ID>
InChI=1S/C19H15ClN4O3/c1-26-16-8-7-14(9-17(16)27-2)23-11-21-24-10-15(22-18(24)19(23)25)12-3-5-13(20)6-4-12/h3-11H,1-2H3

>  <InChI Key>
HEIDFIAUBSMMDH-UHFFFAOYSA-N

