
 CHEMBL3718482

 51 56  0  0  0  0  0  0  0  0999 V2000
   -0.8158    2.3373    0.4772 C   0  0  0  0  0
    0.4721    2.1521   -0.3215 C   0  0  0  0  0
    1.1750    0.9211    0.0410 N   0  0  0  0  0
    0.4376   -0.2282    0.3073 C   0  0  0  0  0
    1.0767   -1.3529    0.6494 C   0  0  0  0  0
    2.5292   -1.2360    0.6778 C   0  0  0  0  0
    3.2410   -0.2168    0.3763 N   0  0  0  0  0
    2.5761    0.9272    0.0129 C   0  0  0  0  0
    3.2035    1.9318   -0.3143 O   0  0  0  0  0
    3.0526   -2.4179    1.0874 O   0  0  0  0  0
    4.4831   -2.5017    1.2357 C   0  0  0  0  0
    5.1534   -2.9753   -0.0547 C   0  0  0  0  0
    4.6403   -4.3571   -0.4621 C   0  0  0  0  0
    5.2235   -4.7711   -1.7002 O   0  0  0  0  0
    6.5840   -4.5930   -1.6947 C   0  0  0  0  0
    7.2205   -3.7510   -0.7828 C   0  0  0  0  0
    6.5727   -3.0212    0.1764 O   0  0  0  0  0
    8.6060   -3.6530   -0.8300 C   0  0  0  0  0
    9.3045   -4.3763   -1.7919 C   0  0  0  0  0
    8.5831   -5.1738   -2.6676 C   0  0  0  0  0
    7.2384   -5.2986   -2.6411 N   0  0  0  0  0
   -1.0491   -0.1556    0.2619 C   0  0  0  0  0
   -1.6719    1.1031    0.3601 C   0  0  0  0  0
   -3.0733    1.2098    0.3900 C   0  0  0  0  0
   -3.8822    0.0732    0.2784 C   0  0  0  0  0
   -3.2638   -1.1714    0.1199 C   0  0  0  0  0
   -1.8672   -1.2844    0.1104 C   0  0  0  0  0
   -5.3295    0.1965    0.3216 C   0  0  0  0  0
   -6.1998   -0.7728    0.7761 C   0  0  0  0  0
   -7.4549   -0.2452    0.6737 N   0  0  0  0  0
   -7.4708    1.0041    0.1846 N   0  0  0  0  0
   -6.1797    1.2729   -0.0269 C   0  0  0  0  0
   -1.3489    3.2174    0.1001 H   0  0  0  0  0
   -0.5888    2.5055    1.5370 H   0  0  0  0  0
    0.2609    2.0965   -1.3974 H   0  0  0  0  0
    1.1159    3.0243   -0.1629 H   0  0  0  0  0
    0.6148   -2.2904    0.9175 H   0  0  0  0  0
    4.6805   -3.2164    2.0438 H   0  0  0  0  0
    4.9116   -1.5529    1.5819 H   0  0  0  0  0
    4.9610   -2.2564   -0.8622 H   0  0  0  0  0
    3.5553   -4.3453   -0.6074 H   0  0  0  0  0
    4.8681   -5.1145    0.2996 H   0  0  0  0  0
    9.1347   -3.0125   -0.1307 H   0  0  0  0  0
   10.3851   -4.3169   -1.8605 H   0  0  0  0  0
    9.0843   -5.7540   -3.4375 H   0  0  0  0  0
   -3.5252    2.1921    0.5126 H   0  0  0  0  0
   -3.8581   -2.0735   -0.0063 H   0  0  0  0  0
   -1.4424   -2.2754   -0.0265 H   0  0  0  0  0
   -6.0483   -1.7668    1.1713 H   0  0  0  0  0
   -8.3395   -0.6755    0.9233 H   0  0  0  0  0
   -5.9119    2.2414   -0.4292 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  2 36  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
  5 37  1  0  0  0
  6  7  2  0  0  0
  6 10  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 38  1  0  0  0
 11 39  1  0  0  0
 12 13  1  0  0  0
 12 17  1  0  0  0
 12 40  1  0  0  0
 13 14  1  0  0  0
 13 41  1  0  0  0
 13 42  1  0  0  0
 14 15  1  0  0  0
 15 21  1  0  0  0
 15 16  2  0  0  0
 16 18  1  0  0  0
 16 17  1  0  0  0
 18 19  2  0  0  0
 18 43  1  0  0  0
 19 20  1  0  0  0
 19 44  1  0  0  0
 20 21  2  0  0  0
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 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 24 25  2  0  0  0
 24 46  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  2  0  0  0
 26 47  1  0  0  0
 27 48  1  0  0  0
 28 29  2  0  0  0
 28 32  1  0  0  0
 29 30  1  0  0  0
 29 49  1  0  0  0
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 31 32  2  0  0  0
 32 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3718482

>  <PubChem CID>
90242259

>  <Formula>
C23H19N5O4

>  <Molecular Weight>
429.436000

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

>  <XlogP>
2.2

>  <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=CNN=C6

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

>  <InChI Std. ID>
InChI=1S/C23H19N5O4/c29-23-27-21(30-12-17-13-31-22-20(32-17)2-1-6-24-22)9-19-18-4-3-14(16-10-25-26-11-16)8-15(18)5-7-28(19)23/h1-4,6,8-11,17H,5,7,12-13H2,(H,25,26)

>  <InChI Key>
FTLBTSGOJLLTEL-UHFFFAOYSA-N

