
 CHEMBL3719012

 62 67  0  0  0  0  0  0  0  0999 V2000
   -3.1341    0.9322    3.1401 C   0  0  0  0  0
   -2.5125   -0.3258    3.7360 C   0  0  0  0  0
   -3.0424   -1.5817    3.0426 C   0  0  0  0  0
   -2.8697   -1.5788    1.5811 N   0  0  0  0  0
   -3.4935   -0.3755    1.0026 C   0  0  0  0  0
   -3.0088    0.9424    1.6198 C   0  0  0  0  0
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   -0.7674   -2.9522    1.6516 C   0  0  0  0  0
   -1.2126   -4.2359    1.3137 C   0  0  0  0  0
   -0.5634   -5.3754    1.8182 C   0  0  0  0  0
    0.5692   -5.2480    2.6457 C   0  0  0  0  0
    0.9982   -3.9554    2.9844 C   0  0  0  0  0
    0.3438   -2.8247    2.4912 C   0  0  0  0  0
    1.2395   -6.4753    3.1559 C   0  0  0  0  0
    2.4833   -6.4387    3.6471 C   0  0  0  0  0
    2.9765   -7.7159    4.1398 C   0  0  0  0  0
    2.3795   -8.8467    4.1353 N   0  0  0  0  0
    1.1110   -8.8785    3.6090 C   0  0  0  0  0
    0.4720   -9.9281    3.6010 O   0  0  0  0  0
    0.5664   -7.6912    3.0966 N   0  0  0  0  0
   -0.8110   -7.7227    2.6025 C   0  0  0  0  0
   -1.0489   -6.7520    1.4490 C   0  0  0  0  0
    4.2140   -7.5212    4.6538 O   0  0  0  0  0
    4.8985   -8.6792    5.1698 C   0  0  0  0  0
    6.2387   -8.2469    5.7710 C   0  0  0  0  0
    6.0575   -7.1896    6.8593 C   0  0  0  0  0
    7.3148   -6.8884    7.4732 O   0  0  0  0  0
    8.2733   -6.6235    6.5261 C   0  0  0  0  0
    8.1330   -7.0226    5.1966 C   0  0  0  0  0
    7.0649   -7.7264    4.7105 O   0  0  0  0  0
    9.1321   -6.6784    4.2942 C   0  0  0  0  0
   10.2454   -5.9791    4.7500 C   0  0  0  0  0
   10.3094   -5.6494    6.0958 C   0  0  0  0  0
    9.3481   -5.9548    6.9944 N   0  0  0  0  0
   -4.1950    0.9768    3.4157 H   0  0  0  0  0
   -2.6565    1.8228    3.5635 H   0  0  0  0  0
   -2.7421   -0.3746    4.8067 H   0  0  0  0  0
   -1.4208   -0.2764    3.6512 H   0  0  0  0  0
   -2.5944   -2.4730    3.4955 H   0  0  0  0  0
   -4.1161   -1.6739    3.2562 H   0  0  0  0  0
   -3.3391   -0.3523   -0.0833 H   0  0  0  0  0
   -4.5801   -0.4508    1.1403 H   0  0  0  0  0
   -1.9655    1.1307    1.3406 H   0  0  0  0  0
   -3.5934    1.7750    1.2120 H   0  0  0  0  0
   -0.8794   -0.8295    1.4040 H   0  0  0  0  0
   -1.4454   -1.7699    0.0412 H   0  0  0  0  0
   -2.0849   -4.3426    0.6704 H   0  0  0  0  0
    1.8413   -3.7924    3.6497 H   0  0  0  0  0
    0.7052   -1.8396    2.7788 H   0  0  0  0  0
    3.1210   -5.5710    3.7096 H   0  0  0  0  0
   -1.0782   -8.7339    2.2756 H   0  0  0  0  0
   -1.4591   -7.4786    3.4544 H   0  0  0  0  0
   -0.5070   -7.0833    0.5549 H   0  0  0  0  0
   -2.1182   -6.7361    1.2091 H   0  0  0  0  0
    5.0708   -9.3763    4.3419 H   0  0  0  0  0
    4.2821   -9.1565    5.9404 H   0  0  0  0  0
    6.7478   -9.1307    6.1782 H   0  0  0  0  0
    5.3915   -7.5593    7.6462 H   0  0  0  0  0
    5.6321   -6.2559    6.4690 H   0  0  0  0  0
    9.0476   -6.9601    3.2492 H   0  0  0  0  0
   11.0467   -5.7022    4.0739 H   0  0  0  0  0
   11.1629   -5.1112    6.4992 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  2 38  1  0  0  0
  3  4  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  1  0  0  0
  5 41  1  0  0  0
  5 42  1  0  0  0
  6 43  1  0  0  0
  6 44  1  0  0  0
  7  8  1  0  0  0
  7 45  1  0  0  0
  7 46  1  0  0  0
  8 13  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 47  1  0  0  0
 10 11  2  0  0  0
 10 22  1  0  0  0
 11 12  1  0  0  0
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 16 23  1  0  0  0
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 23 24  1  0  0  0
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 24 56  1  0  0  0
 25 26  1  0  0  0
 25 30  1  0  0  0
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 26 27  1  0  0  0
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 27 28  1  0  0  0
 28 34  1  0  0  0
 28 29  2  0  0  0
 29 31  1  0  0  0
 29 30  1  0  0  0
 31 32  2  0  0  0
 31 60  1  0  0  0
 32 33  1  0  0  0
 32 61  1  0  0  0
 33 34  2  0  0  0
 33 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3719012

>  <PubChem CID>
90241703

>  <Formula>
C26H28N4O4

>  <Molecular Weight>
460.534000

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

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CCN(CC1)CC2=CC3=C(C=C2)C4=CC(=NC(=O)N4CC3)OCC5COC6=C(O5)C=CC=N6

>  <Isomeric SMILES>
C1CCN(CC1)CC2=CC3=C(C=C2)C4=CC(=NC(=O)N4CC3)OCC5COC6=C(O5)C=CC=N6

>  <InChI Std. ID>
InChI=1S/C26H28N4O4/c31-26-28-24(32-16-20-17-33-25-23(34-20)5-4-9-27-25)14-22-21-7-6-18(13-19(21)8-12-30(22)26)15-29-10-2-1-3-11-29/h4-7,9,13-14,20H,1-3,8,10-12,15-17H2

>  <InChI Key>
AKJPKCGFAYBANE-UHFFFAOYSA-N

