
 CHEMBL3717155

 57 63  0  0  0  0  0  0  0  0999 V2000
   -0.9604    3.4494    1.1087 C   0  0  0  0  0
    0.4553    3.5217    0.5405 C   0  0  0  0  0
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    3.1352    3.0573    0.8917 O   0  0  0  0  0
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    4.3401   -2.3755   -2.3007 C   0  0  0  0  0
    5.0319   -2.1419   -3.5302 O   0  0  0  0  0
    6.3911   -2.1282   -3.3426 C   0  0  0  0  0
    6.9669   -1.9515   -2.0845 C   0  0  0  0  0
    6.2573   -1.7661   -0.9294 O   0  0  0  0  0
    8.3524   -1.9816   -1.9817 C   0  0  0  0  0
    9.1136   -2.1637   -3.1321 C   0  0  0  0  0
    8.4520   -2.3125   -4.3419 C   0  0  0  0  0
    7.1077   -2.2987   -4.4735 N   0  0  0  0  0
   -1.1756    1.3528   -0.2569 C   0  0  0  0  0
   -1.7939    2.4794    0.3119 C   0  0  0  0  0
   -3.1836    2.6705    0.1922 C   0  0  0  0  0
   -3.9951    1.7645   -0.5117 C   0  0  0  0  0
   -3.3526    0.6792   -1.1264 C   0  0  0  0  0
   -1.9706    0.4811   -1.0116 C   0  0  0  0  0
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   -6.1855    1.5789   -1.7458 C   0  0  0  0  0
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   -8.2580    2.1217   -0.6389 C   0  0  0  0  0
   -7.5977    2.4953    0.5308 C   0  0  0  0  0
   -6.1997    2.3753    0.5365 C   0  0  0  0  0
   -9.5877    2.0930   -0.9689 N   0  0  0  0  0
   -9.8350    1.6493   -2.2148 N   0  0  0  0  0
   -8.6167    1.3933   -2.6984 C   0  0  0  0  0
   -1.4060    4.4505    1.0909 H   0  0  0  0  0
   -0.9346    3.1085    2.1511 H   0  0  0  0  0
    0.4526    3.9885   -0.4528 H   0  0  0  0  0
    1.0662    4.1554    1.1932 H   0  0  0  0  0
    0.3215   -0.9811   -0.4577 H   0  0  0  0  0
    4.1807   -2.7031    0.4394 H   0  0  0  0  0
    4.5185   -1.0622    0.9212 H   0  0  0  0  0
    4.8096   -0.4172   -1.5153 H   0  0  0  0  0
    3.2794   -2.1813   -2.4896 H   0  0  0  0  0
    4.4450   -3.4367   -2.0392 H   0  0  0  0  0
    8.8335   -1.8548   -1.0167 H   0  0  0  0  0
   10.1967   -2.1850   -3.0878 H   0  0  0  0  0
    9.0038   -2.4532   -5.2673 H   0  0  0  0  0
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   -1.5436   -0.3792   -1.5196 H   0  0  0  0  0
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  -10.3748    2.3567   -0.3879 H   0  0  0  0  0
   -8.5228    1.0111   -3.7066 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  2 40  1  0  0  0
  3  4  1  0  0  0
  3  8  1  0  0  0
  4  5  2  0  0  0
  4 22  1  0  0  0
  5  6  1  0  0  0
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  6  7  2  0  0  0
  6 10  1  0  0  0
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  8  9  2  0  0  0
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 15 21  1  0  0  0
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 36 57  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3717155

>  <PubChem CID>
76685021

>  <Formula>
C27H21N5O4

>  <Molecular Weight>
479.496000

>  <IUPAC Name>
2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-(1H-indazol-5-yl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CN2C(=CC(=NC2=O)OCC3COC4=C(O3)C=CC=N4)C5=C1C=C(C=C5)C6=CC7=C(C=C6)NN=C7

>  <Isomeric SMILES>
C1CN2C(=CC(=NC2=O)OCC3COC4=C(O3)C=CC=N4)C5=C1C=C(C=C5)C6=CC7=C(C=C6)NN=C7

>  <InChI Std. ID>
InChI=1S/C27H21N5O4/c33-27-30-25(34-14-20-15-35-26-24(36-20)2-1-8-28-26)12-23-21-5-3-16(10-18(21)7-9-32(23)27)17-4-6-22-19(11-17)13-29-31-22/h1-6,8,10-13,20H,7,9,14-15H2,(H,29,31)

>  <InChI Key>
HEXYFVGJHCTQST-UHFFFAOYSA-N

