
 CHEMBL1939583

 53 55  0  0  0  0  0  0  0  0999 V2000
    0.8336    1.3160   -1.4041 C   0  0  0  0  0
    2.3115    0.9905   -1.2460 C   0  0  0  0  0
    2.8798    1.2972    0.1594 C   0  0  0  0  0
    2.1565    0.5286    1.2817 C   0  0  0  0  0
    2.6728    0.8333    2.6813 C   0  0  0  0  0
    4.3923    1.1588    0.1308 C   0  0  0  0  0
    5.2074    0.0292    0.0754 C   0  0  0  0  0
    4.9298   -1.3796    0.0965 C   0  0  0  0  0
    3.7945   -1.8486    0.1258 O   0  0  0  0  0
    6.0646   -2.1988    0.0700 N   0  0  0  0  0
    7.3336   -1.6427   -0.0926 C   0  0  0  0  0
    7.5763   -0.3700   -0.1619 N   0  0  0  0  0
    6.5088    0.4394   -0.0369 N   0  0  0  0  0
    6.5663    1.8106   -0.0382 C   0  0  0  0  0
    5.2761    2.2792    0.0809 C   0  0  0  0  0
    7.8364    2.5706   -0.1725 C   0  0  0  0  0
    8.4982   -2.5498   -0.2372 C   0  0  0  0  0
    9.5011   -2.6218    0.7331 C   0  0  0  0  0
   10.5872   -3.4797    0.5368 C   0  0  0  0  0
   10.6844   -4.2590   -0.6211 C   0  0  0  0  0
    9.6921   -4.1667   -1.5978 C   0  0  0  0  0
    8.6105   -3.3001   -1.4160 C   0  0  0  0  0
   11.7864   -5.0666   -0.6736 O   0  0  0  0  0
   11.9893   -5.8075   -1.8712 C   0  0  0  0  0
    9.4393   -1.7162    2.2016 Cl  0  0  0  0  0
    5.8289   -3.6325    0.2979 C   0  0  0  0  0
    5.9485   -3.9939    1.7723 C   0  0  0  0  0
    0.5486    1.2544   -2.4594 H   0  0  0  0  0
    0.6102    2.3281   -1.0526 H   0  0  0  0  0
    0.2089    0.6074   -0.8529 H   0  0  0  0  0
    2.8656    1.5807   -1.9887 H   0  0  0  0  0
    2.4768   -0.0615   -1.5066 H   0  0  0  0  0
    2.6731    2.3618    0.3502 H   0  0  0  0  0
    2.1918   -0.5490    1.1157 H   0  0  0  0  0
    1.0913    0.7898    1.2676 H   0  0  0  0  0
    3.7394    0.6159    2.7832 H   0  0  0  0  0
    2.1389    0.2189    3.4145 H   0  0  0  0  0
    2.5038    1.8838    2.9376 H   0  0  0  0  0
    4.9909    3.3241    0.0944 H   0  0  0  0  0
    8.7223    1.9310   -0.1238 H   0  0  0  0  0
    7.9189    3.3137    0.6275 H   0  0  0  0  0
    7.8554    3.0997   -1.1313 H   0  0  0  0  0
   11.3709   -3.5479    1.2884 H   0  0  0  0  0
    9.7306   -4.7525   -2.5110 H   0  0  0  0  0
    7.8518   -3.2200   -2.1919 H   0  0  0  0  0
   12.9247   -6.3653   -1.7653 H   0  0  0  0  0
   12.0938   -5.1411   -2.7339 H   0  0  0  0  0
   11.1844   -6.5334   -2.0270 H   0  0  0  0  0
    6.5284   -4.2406   -0.2771 H   0  0  0  0  0
    4.8300   -3.9100   -0.0560 H   0  0  0  0  0
    6.9546   -3.7930    2.1517 H   0  0  0  0  0
    5.7398   -5.0583    1.9182 H   0  0  0  0  0
    5.2415   -3.4192    2.3791 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
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  6  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  4 35  1  0  0  0
  5 36  1  0  0  0
  5 37  1  0  0  0
  5 38  1  0  0  0
  6 15  1  0  0  0
  6  7  2  0  0  0
  7 13  1  0  0  0
  7  8  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 26  1  0  0  0
 11 12  2  0  0  0
 11 17  1  0  0  0
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 14 16  1  0  0  0
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 17 18  2  0  0  0
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 18 25  1  0  0  0
 19 20  2  0  0  0
 19 43  1  0  0  0
 20 21  1  0  0  0
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 21 22  2  0  0  0
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 27 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1939583

>  <PubChem CID>
57395433

>  <Formula>
C21H26ClN3O2

>  <Molecular Weight>
387.908000

>  <IUPAC Name>
2-(2-chloro-4-methoxyphenyl)-3-ethyl-7-methyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCC(CC)C1=C2C(=O)N(C(=NN2C(=C1)C)C3=C(C=C(C=C3)OC)Cl)CC

>  <Isomeric SMILES>
CCC(CC)C1=C2C(=O)N(C(=NN2C(=C1)C)C3=C(C=C(C=C3)OC)Cl)CC

>  <InChI Std. ID>
InChI=1S/C21H26ClN3O2/c1-6-14(7-2)17-11-13(4)25-19(17)21(26)24(8-3)20(23-25)16-10-9-15(27-5)12-18(16)22/h9-12,14H,6-8H2,1-5H3

>  <InChI Key>
AWACGSLWQMLZLF-UHFFFAOYSA-N

