
 MLS000034919

 46 49  0  0  0  0  0  0  0  0999 V2000
    4.9744   -1.3118    1.2550 C   0  0  0  0  0
    5.5061   -0.9446   -0.1177 C   0  0  0  0  0
    5.7866    0.4619   -0.1722 O   0  0  0  0  0
    4.7486    1.2673   -0.5142 C   0  0  0  0  0
    3.6220    0.8851   -0.8029 O   0  0  0  0  0
    5.1279    2.7005   -0.4679 C   0  0  0  0  0
    6.3941    3.0964   -0.2499 C   0  0  0  0  0
    6.7882    4.4949   -0.1832 C   0  0  0  0  0
    5.8793    5.4914   -0.2807 C   0  0  0  0  0
    6.2612    6.8131   -0.2079 N   0  0  0  0  0
    7.5072    7.1124   -0.0298 C   0  0  0  0  0
    7.8897    8.5510    0.0516 C   0  0  0  0  0
    9.1707    8.8919    0.2370 C   0  0  0  0  0
   10.1832    7.8770    0.3571 C   0  0  0  0  0
    9.8425    6.5847    0.2831 C   0  0  0  0  0
    8.5241    6.1850    0.0923 N   0  0  0  0  0
    8.2246    4.8372    0.0201 C   0  0  0  0  0
    9.0623    3.9369    0.1111 O   0  0  0  0  0
    4.5198    5.1431   -0.4709 N   0  0  0  0  0
    4.1184    3.8094   -0.6424 C   0  0  0  0  0
    2.8825    3.5316   -0.9558 N   0  0  0  0  0
    3.4812    6.1846   -0.3812 C   0  0  0  0  0
    3.0094    6.3641    1.0508 C   0  0  0  0  0
    3.6269    7.2945    1.8998 C   0  0  0  0  0
    3.2100    7.4345    3.2249 C   0  0  0  0  0
    2.1727    6.6452    3.7175 C   0  0  0  0  0
    1.5517    5.7155    2.8863 C   0  0  0  0  0
    1.9680    5.5749    1.5614 C   0  0  0  0  0
    4.8180   -2.3911    1.3354 H   0  0  0  0  0
    4.0255   -0.8046    1.4566 H   0  0  0  0  0
    5.6750   -0.9968    2.0355 H   0  0  0  0  0
    4.8137   -1.2459   -0.9118 H   0  0  0  0  0
    6.4517   -1.4661   -0.2982 H   0  0  0  0  0
    7.1909    2.3697   -0.1080 H   0  0  0  0  0
    7.0983    9.2837   -0.0447 H   0  0  0  0  0
    9.4701    9.9332    0.2991 H   0  0  0  0  0
   11.2148    8.1794    0.5060 H   0  0  0  0  0
   10.5904    5.8001    0.3704 H   0  0  0  0  0
    2.7432    2.5106   -1.0463 H   0  0  0  0  0
    2.6217    5.9568   -1.0248 H   0  0  0  0  0
    3.8465    7.1448   -0.7687 H   0  0  0  0  0
    4.4435    7.9111    1.5319 H   0  0  0  0  0
    3.6985    8.1564    3.8737 H   0  0  0  0  0
    1.8505    6.7513    4.7497 H   0  0  0  0  0
    0.7458    5.0944    3.2681 H   0  0  0  0  0
    1.4805    4.8376    0.9254 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3  4  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6 20  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 34  1  0  0  0
  8  9  2  0  0  0
  8 17  1  0  0  0
  9 19  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 16  1  0  0  0
 12 13  2  0  0  0
 12 35  1  0  0  0
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 14 15  2  0  0  0
 14 37  1  0  0  0
 15 16  1  0  0  0
 15 38  1  0  0  0
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 17 18  2  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
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 22 23  1  0  0  0
 22 40  1  0  0  0
 22 41  1  0  0  0
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 24 25  1  0  0  0
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 26 27  1  0  0  0
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 27 45  1  0  0  0
 28 46  1  0  0  0
M  END

>  <Chemical Name>
MLS000034919

>  <PubChem CID>
651615

>  <Formula>
C21H18N4O3

>  <Molecular Weight>
374.400000

>  <IUPAC Name>
ethyl 1-benzyl-2-imino-5-oxodipyrido[1,2-d:3',4'-f]pyrimidine-3-carboxylate

>  <XlogP>
1.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCOC(=O)C1=CC2=C(N=C3C=CC=CN3C2=O)N(C1=N)CC4=CC=CC=C4

>  <Isomeric SMILES>
CCOC(=O)C1=CC2=C(N=C3C=CC=CN3C2=O)N(C1=N)CC4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C21H18N4O3/c1-2-28-21(27)15-12-16-19(23-17-10-6-7-11-24(17)20(16)26)25(18(15)22)13-14-8-4-3-5-9-14/h3-12,22H,2,13H2,1H3

>  <InChI Key>
FCFRRERPZXNRCF-UHFFFAOYSA-N

