998883
  -OEChem-04262421502D

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    5.4803    0.9828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4803   -3.0172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4870    2.9972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6143   -1.5172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3464   -0.5172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6143   -0.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7204   -2.0519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8143   -1.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4803   -2.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2124   -0.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7319    1.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0784   -0.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718    1.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6037    1.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9444   -0.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6152    2.5072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8833    2.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8105   -0.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9444    0.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7551    3.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6765   -0.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8105    1.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6765    0.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3268   -2.5309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250   -2.5217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2034   -1.4320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6052   -2.1217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6052    0.0873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2034   -0.6025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5584   -2.0998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9570   -1.4096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6109    0.4577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8139    0.4577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6799   -0.9922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4769   -0.9922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1370    1.1911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3500    2.8435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8105   -1.1372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4075    1.2928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7622    3.6372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2134   -0.3272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8105    2.1028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2134    1.2928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 14  2  0  0  0  0
  3 18  2  0  0  0  0
  4 21  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
  7 11  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
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 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 15 17  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
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 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 17 39  1  0  0  0  0
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 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 25  2  0  0  0  0
 22 42  1  0  0  0  0
 23 26  1  0  0  0  0
 23 43  1  0  0  0  0
 24 27  2  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
 26 28  2  0  0  0  0
 26 46  1  0  0  0  0
 27 28  1  0  0  0  0
 27 47  1  0  0  0  0
 28 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
998883

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
814

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAAAAAAA8QIEAAAAAAACBAAAAHgAAAAAADAzBmAQwAIMAAACIAqVSUACCAAAgAAAIiAGIAMgIYDKAkTGUIAAghgCIiYcYiIAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
9-(3,6-dioxocyclohexa-1,4-dien-1-yl)-2-(2-phenylethyl)-3,6,7,8-tetrahydropyrido[1,2-a]pyrazine-1,4-dione

> <PUBCHEM_IUPAC_CAS_NAME>
9-(3,6-dioxo-1-cyclohexa-1,4-dienyl)-2-(2-phenylethyl)-3,6,7,8-tetrahydropyrido[1,2-a]pyrazine-1,4-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
9-(3,6-dioxocyclohexa-1,4-dien-1-yl)-2-(2-phenylethyl)-3,6,7,8-tetrahydropyrido[1,2-a]pyrazine-1,4-dione

> <PUBCHEM_IUPAC_NAME>
9-(3,6-dioxocyclohexa-1,4-dien-1-yl)-2-(2-phenylethyl)-3,6,7,8-tetrahydropyrido[1,2-a]pyrazine-1,4-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
9-[3,6-bis(oxidanylidene)cyclohexa-1,4-dien-1-yl]-2-(2-phenylethyl)-3,6,7,8-tetrahydropyrido[1,2-a]pyrazine-1,4-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
9-(3,6-diketocyclohexa-1,4-dien-1-yl)-2-phenethyl-3,6,7,8-tetrahydropyrido[1,2-a]pyrazine-1,4-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H20N2O4/c25-16-8-9-19(26)18(13-16)17-7-4-11-24-20(27)14-23(22(28)21(17)24)12-10-15-5-2-1-3-6-15/h1-3,5-6,8-9,13H,4,7,10-12,14H2

> <PUBCHEM_IUPAC_INCHIKEY>
BUOLDNZXUBADKY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.3

> <PUBCHEM_EXACT_MASS>
376.14230712

> <PUBCHEM_MOLECULAR_FORMULA>
C22H20N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
376.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC(=C2C(=O)N(CC(=O)N2C1)CCC3=CC=CC=C3)C4=CC(=O)C=CC4=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC(=C2C(=O)N(CC(=O)N2C1)CCC3=CC=CC=C3)C4=CC(=O)C=CC4=O

> <PUBCHEM_CACTVS_TPSA>
74.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
376.14230712

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
20  23  8
20  24  8
23  26  8
24  27  8
26  28  8
27  28  8

$$$$