
 CHEMBL3618335

 50 54  0  0  0  0  0  0  0  0999 V2000
   -0.0056    2.7839   -1.8479 C   0  0  0  0  0
   -1.2784    3.4531   -1.3341 C   0  0  0  0  0
   -2.1179    2.4769   -0.6294 N   0  0  0  0  0
   -1.4524    1.8616    0.5302 C   0  0  0  0  0
   -0.1527    1.1670    0.1152 C   0  0  0  0  0
    0.7496    2.0750   -0.7231 C   0  0  0  0  0
    1.4098    3.0365    0.1030 O   0  0  0  0  0
   -2.9259    1.6238   -1.3861 C   0  0  0  0  0
   -3.0532    0.3342   -1.0193 N   0  0  0  0  0
   -3.8476   -0.5005   -1.7480 C   0  0  0  0  0
   -4.5812   -0.1318   -2.8720 C   0  0  0  0  0
   -4.4500    1.2120   -3.2303 C   0  0  0  0  0
   -3.6404    2.0828   -2.4869 C   0  0  0  0  0
   -5.4238   -1.0449   -3.6096 N   0  0  0  0  0
   -6.4479   -0.5555   -4.4077 C   0  0  0  0  0
   -7.2651   -1.2302   -5.1536 N   0  0  0  0  0
   -7.0789   -2.5572   -5.1080 N   0  0  0  0  0
   -7.8097   -3.4814   -5.8012 C   0  0  0  0  0
   -7.3509   -4.7453   -5.4761 C   0  0  0  0  0
   -6.2798   -4.5508   -4.5570 C   0  0  0  0  0
   -6.1406   -3.1895   -4.3551 C   0  0  0  0  0
   -5.2229   -2.4340   -3.5515 C   0  0  0  0  0
   -4.3328   -2.9953   -2.9188 O   0  0  0  0  0
   -7.8955   -5.9787   -6.0299 C   0  0  0  0  0
   -7.0805   -7.1126   -6.1608 C   0  0  0  0  0
   -7.5921   -8.3017   -6.6918 C   0  0  0  0  0
   -8.9239   -8.3653   -7.0931 C   0  0  0  0  0
   -9.7491   -7.2515   -6.9666 C   0  0  0  0  0
   -9.2364   -6.0633   -6.4358 C   0  0  0  0  0
   -9.5531   -9.8264   -7.7471 Cl  0  0  0  0  0
   -0.2650    2.0537   -2.6241 H   0  0  0  0  0
    0.6339    3.5453   -2.3094 H   0  0  0  0  0
   -1.7972    3.9562   -2.1553 H   0  0  0  0  0
   -1.0154    4.2547   -0.6320 H   0  0  0  0  0
   -1.2220    2.6564    1.2511 H   0  0  0  0  0
   -2.1097    1.1707    1.0727 H   0  0  0  0  0
    0.3772    0.8394    1.0171 H   0  0  0  0  0
   -0.3888    0.2702   -0.4695 H   0  0  0  0  0
    1.5476    1.4682   -1.1651 H   0  0  0  0  0
    0.7471    3.5143    0.6277 H   0  0  0  0  0
   -3.8814   -1.4996   -1.3247 H   0  0  0  0  0
   -4.9324    1.6357   -4.1055 H   0  0  0  0  0
   -3.6023    3.1245   -2.7840 H   0  0  0  0  0
   -6.5976    0.5311   -4.3804 H   0  0  0  0  0
   -8.5899   -3.1477   -6.4704 H   0  0  0  0  0
   -5.6728   -5.3132   -4.0840 H   0  0  0  0  0
   -6.0348   -7.0825   -5.8639 H   0  0  0  0  0
   -6.9453   -9.1694   -6.7905 H   0  0  0  0  0
  -10.7901   -7.2981   -7.2749 H   0  0  0  0  0
   -9.9035   -5.2106   -6.3345 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  7 40  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 41  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 12 42  1  0  0  0
 13 43  1  0  0  0
 14 15  1  0  0  0
 14 22  1  0  0  0
 15 16  2  0  0  0
 15 44  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 21  1  0  0  0
 18 19  2  0  0  0
 18 45  1  0  0  0
 19 20  1  0  0  0
 19 24  1  0  0  0
 20 21  2  0  0  0
 20 46  1  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 47  1  0  0  0
 26 27  2  0  0  0
 26 48  1  0  0  0
 27 28  1  0  0  0
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 28 29  2  0  0  0
 28 49  1  0  0  0
 29 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3618335

>  <PubChem CID>
45279680

>  <Formula>
C22H20ClN5O2

>  <Molecular Weight>
421.885000

>  <IUPAC Name>
6-(4-chlorophenyl)-3-[6-(4-hydroxypiperidin-1-yl)pyridin-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CN(CCC1O)C2=NC=C(C=C2)N3C=NN4C=C(C=C4C3=O)C5=CC=C(C=C5)Cl

>  <Isomeric SMILES>
C1CN(CCC1O)C2=NC=C(C=C2)N3C=NN4C=C(C=C4C3=O)C5=CC=C(C=C5)Cl

>  <InChI Std. ID>
InChI=1S/C22H20ClN5O2/c23-17-3-1-15(2-4-17)16-11-20-22(30)27(14-25-28(20)13-16)18-5-6-21(24-12-18)26-9-7-19(29)8-10-26/h1-6,11-14,19,29H,7-10H2

>  <InChI Key>
GFGHQEWOLXQMRD-UHFFFAOYSA-N

