
 CHEMBL3717979

 62 67  0  0  0  0  0  0  0  0999 V2000
    2.3872   -0.6420   -0.1407 C   0  0  0  0  0
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    2.7464    1.0624   11.0983 N   0  0  0  0  0
    2.5179   -0.1105   10.4255 C   0  0  0  0  0
    2.1306   -1.1078   11.0294 O   0  0  0  0  0
    2.7510   -0.1436    9.0436 N   0  0  0  0  0
    2.5410   -1.4081    8.3404 C   0  0  0  0  0
    3.5319   -1.5961    7.1954 C   0  0  0  0  0
    3.3874    3.2848   10.9316 O   0  0  0  0  0
    3.2111    3.4229   12.3562 C   0  0  0  0  0
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    3.9506    6.3544   14.6203 O   0  0  0  0  0
    3.2675    7.2962   13.8909 C   0  0  0  0  0
    2.6192    6.9826   12.6967 C   0  0  0  0  0
    2.6006    5.7364   12.1346 O   0  0  0  0  0
    1.9243    7.9882   12.0359 C   0  0  0  0  0
    1.9115    9.2698   12.5765 C   0  0  0  0  0
    2.5990    9.4905   13.7608 C   0  0  0  0  0
    3.2803    8.5336   14.4285 N   0  0  0  0  0
    2.6163   -0.6709   -1.2138 H   0  0  0  0  0
    2.1199    0.3900    0.1108 H   0  0  0  0  0
    0.3658   -1.2865   -0.5182 H   0  0  0  0  0
    0.8647   -1.4992    1.1618 H   0  0  0  0  0
    2.3103   -3.4018    1.6801 H   0  0  0  0  0
    2.7928   -4.4532    0.3501 H   0  0  0  0  0
    4.6848   -2.9583    1.0500 H   0  0  0  0  0
    4.2045   -2.7362   -0.6380 H   0  0  0  0  0
    4.4979   -0.5387    0.2469 H   0  0  0  0  0
    2.9707   -1.4376    2.6148 H   0  0  0  0  0
    3.9545   -1.5340    4.5200 H   0  0  0  0  0
    2.9872    2.9812    6.3358 H   0  0  0  0  0
    3.3395    2.6913    3.9355 H   0  0  0  0  0
    3.5834    3.0853    8.5099 H   0  0  0  0  0
    2.6317   -2.2541    9.0304 H   0  0  0  0  0
    1.5082   -1.4021    7.9682 H   0  0  0  0  0
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    2.1635    3.2120   12.6022 H   0  0  0  0  0
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    4.2489    4.3365   14.7359 H   0  0  0  0  0
    2.5507    4.8419   14.6797 H   0  0  0  0  0
    1.4025    7.7752   11.1080 H   0  0  0  0  0
    1.3796   10.0776   12.0864 H   0  0  0  0  0
    2.6173   10.4747   14.2208 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
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  1 38  1  0  0  0
  2  3  1  0  0  0
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  6  7  1  0  0  0
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  7  8  1  0  0  0
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  8  9  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3717979

>  <PubChem CID>
90253148

>  <Formula>
C26H26N4O6

>  <Molecular Weight>
490.516000

>  <IUPAC Name>
2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-N-(oxan-4-yl)-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinoline-9-carboxamide

>  <XlogP>
2.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1COCCC1NC(=O)C2=CC3=C(C=C2)C4=CC(=NC(=O)N4CC3)OCC5COC6=C(O5)C=CC=N6

>  <Isomeric SMILES>
C1COCCC1NC(=O)C2=CC3=C(C=C2)C4=CC(=NC(=O)N4CC3)OCC5COC6=C(O5)C=CC=N6

>  <InChI Std. ID>
InChI=1S/C26H26N4O6/c31-24(28-18-6-10-33-11-7-18)17-3-4-20-16(12-17)5-9-30-21(20)13-23(29-26(30)32)34-14-19-15-35-25-22(36-19)2-1-8-27-25/h1-4,8,12-13,18-19H,5-7,9-11,14-15H2,(H,28,31)

>  <InChI Key>
DDSYRKBWRSZSLA-UHFFFAOYSA-N

