
 CHEMBL3618327

 54 58  0  0  0  0  0  0  0  0999 V2000
    1.3618    0.1112   -1.1895 C   0  0  0  0  0
    2.6907    0.0662   -0.6858 O   0  0  0  0  0
    3.2970    1.2751   -0.4493 C   0  0  0  0  0
    2.6858    2.4246    0.0689 C   0  0  0  0  0
    3.4801    3.5553    0.2678 C   0  0  0  0  0
    4.8540    3.5369   -0.0155 C   0  0  0  0  0
    5.4930    2.3890   -0.5100 C   0  0  0  0  0
    4.6808    1.2649   -0.7172 C   0  0  0  0  0
    6.9187    2.3824   -0.7646 N   0  0  0  0  0
    7.5842    3.5772   -1.0025 C   0  0  0  0  0
    8.8572    3.7625   -1.1623 N   0  0  0  0  0
    9.5834    2.6370   -1.0994 N   0  0  0  0  0
   10.9460    2.5670   -1.2030 C   0  0  0  0  0
   11.3297    1.2420   -1.1034 C   0  0  0  0  0
   10.1291    0.4930   -0.9462 C   0  0  0  0  0
    9.0767    1.3886   -0.9268 C   0  0  0  0  0
    7.6653    1.1930   -0.7390 C   0  0  0  0  0
    7.2200    0.0670   -0.5331 O   0  0  0  0  0
   12.7104    0.7832   -1.1615 C   0  0  0  0  0
   13.0103   -0.4763   -1.7013 C   0  0  0  0  0
   14.3318   -0.9326   -1.7516 C   0  0  0  0  0
   15.3601   -0.1344   -1.2588 C   0  0  0  0  0
   15.0800    1.1172   -0.7155 C   0  0  0  0  0
   13.7587    1.5731   -0.6675 C   0  0  0  0  0
   16.9848   -0.6965   -1.3182 Cl  0  0  0  0  0
    1.3580    2.3627    0.3966 O   0  0  0  0  0
    0.7343    3.5643    0.8708 C   0  0  0  0  0
   -0.7570    3.2996    1.1289 C   0  0  0  0  0
   -1.4971    2.8834   -0.1113 C   0  0  0  0  0
   -2.8742    3.4327   -0.3923 C   0  0  0  0  0
   -1.7133    3.8470   -1.2522 C   0  0  0  0  0
   -0.9090    2.2732    2.1086 O   0  0  0  0  0
    1.1789   -0.8284   -1.7210 H   0  0  0  0  0
    1.2136    0.9288   -1.9034 H   0  0  0  0  0
    0.6419    0.1616   -0.3681 H   0  0  0  0  0
    3.0752    4.4753    0.6785 H   0  0  0  0  0
    5.4040    4.4408    0.2328 H   0  0  0  0  0
    5.0851    0.3405   -1.1229 H   0  0  0  0  0
    6.9458    4.4663   -1.0903 H   0  0  0  0  0
   11.5168    3.4738   -1.3438 H   0  0  0  0  0
   10.0338   -0.5795   -0.8277 H   0  0  0  0  0
   12.2222   -1.1116   -2.0978 H   0  0  0  0  0
   14.5476   -1.9096   -2.1766 H   0  0  0  0  0
   15.8800    1.7404   -0.3251 H   0  0  0  0  0
   13.5597    2.5467   -0.2249 H   0  0  0  0  0
    0.8421    4.3645    0.1294 H   0  0  0  0  0
    1.2015    3.8537    1.8198 H   0  0  0  0  0
   -1.2018    4.2098    1.5474 H   0  0  0  0  0
   -1.3108    1.8469   -0.3710 H   0  0  0  0  0
   -3.2918    4.1689    0.2855 H   0  0  0  0  0
   -3.6108    2.7597   -0.8162 H   0  0  0  0  0
   -1.6628    3.4510   -2.2606 H   0  0  0  0  0
   -1.3527    4.8642   -1.1589 H   0  0  0  0  0
   -0.3080    1.5522    1.8444 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  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 36  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 38  1  0  0  0
  9 10  1  0  0  0
  9 17  1  0  0  0
 10 11  2  0  0  0
 10 39  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 16  1  0  0  0
 13 14  2  0  0  0
 13 40  1  0  0  0
 14 15  1  0  0  0
 14 19  1  0  0  0
 15 16  2  0  0  0
 15 41  1  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 42  1  0  0  0
 21 22  2  0  0  0
 21 43  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
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 26 27  1  0  0  0
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 27 47  1  0  0  0
 28 32  1  0  0  0
 28 29  1  0  0  0
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 29 30  1  0  0  0
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 32 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3618327

>  <PubChem CID>
45279489

>  <Formula>
C24H22ClN3O4

>  <Molecular Weight>
451.907000

>  <IUPAC Name>
6-(4-chlorophenyl)-3-[4-(2-cyclopropyl-2-hydroxyethoxy)-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=C(C=CC(=C1)N2C=NN3C=C(C=C3C2=O)C4=CC=C(C=C4)Cl)OCC(C5CC5)O

>  <Isomeric SMILES>
COC1=C(C=CC(=C1)N2C=NN3C=C(C=C3C2=O)C4=CC=C(C=C4)Cl)OCC(C5CC5)O

>  <InChI Std. ID>
InChI=1S/C24H22ClN3O4/c1-31-23-11-19(8-9-22(23)32-13-21(29)16-2-3-16)27-14-26-28-12-17(10-20(28)24(27)30)15-4-6-18(25)7-5-15/h4-12,14,16,21,29H,2-3,13H2,1H3

>  <InChI Key>
HJNTUQUTZWHBEL-UHFFFAOYSA-N

