14381365
  -OEChem-06191303152D

 48 59  0     1  0  0  0  0  0999 V2000
    3.7320    0.0217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3151    0.4099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0940   -2.1646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8696   -1.4804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3907   -1.4297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8495    2.1646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9602   -0.6854    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.2531    0.0217    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.6673    0.0217    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.9602    0.7288    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.4138   -1.5700    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.3685    0.4753    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.4368   -2.1054    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8331    0.4983    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.5519   -0.4319    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5066    1.6134    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.3955   -1.4136    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.5249    1.4570    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.0872   -0.4549    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.4836    2.1488    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.9259   -1.9440    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9945    1.9874    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5993   -0.4762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2555   -0.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6648    0.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3211    0.5196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3655   -1.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2572    1.3590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8672   -0.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3216   -2.1831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7543    0.5594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3096   -2.7122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2223    0.6043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1661   -0.5160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5988    2.2265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8339   -1.8520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0865    1.8954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6981   -0.5609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6108    2.7556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3643   -2.3824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5561    2.4258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6355   -0.5094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2420    0.3267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8979   -1.8060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3087    0.5552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4623    0.3263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6913   -0.5201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 29  1  0  0  0  0
  2 26  2  0  0  0  0
  3 27  2  0  0  0  0
  4 29  2  0  0  0  0
  5 23  1  0  0  0  0
  5 27  1  0  0  0  0
  5 45  1  0  0  0  0
  6 28  3  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
  9 19  1  0  0  0  0
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 11 24  1  0  0  0  0
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 13 21  1  0  0  0  0
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 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
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 15 25  1  0  0  0  0
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 16 18  1  0  0  0  0
 16 25  1  0  0  0  0
 16 36  1  0  0  0  0
 17 18  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 21  1  0  0  0  0
 19 26  1  0  0  0  0
 19 39  1  0  0  0  0
 20 22  1  0  0  0  0
 20 26  1  0  0  0  0
 20 40  1  0  0  0  0
 21 22  1  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 24 27  1  0  0  0  0
 24 43  1  0  0  0  0
 25 28  1  0  0  0  0
 25 44  1  0  0  0  0
 29 30  1  0  0  0  0
 30 46  1  0  0  0  0
 30 47  1  0  0  0  0
 30 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14381365

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1240

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAABgAYMGDBgAAAAABYsYMAAAAAAAHgAQAAAADwyBgAACCALABAAYBIGQGAAAAAAAAAAAAAEAAAEAgBIAgAAOAAAEFACAAAmYzfDfgAAAAAAAAACAAAQAACAAAaAADQAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H18N2O4/c1-3(27)30-24-17-7-8-15-16(28)14(7)20-10-4(2-25)11-6-5(10)12-9(19(29)26-24)13(6)23(18(8)24,21(11,15)20)22(12,17)20/h4-15,17-18H,1H3,(H,26,29)

> <PUBCHEM_IUPAC_INCHIKEY>
PBFLCNYMGYAURF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.8

> <PUBCHEM_EXACT_MASS>
398.126657

> <PUBCHEM_MOLECULAR_FORMULA>
C24H18N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
398.41072

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)OC12C3C4C5C1C67C38C9C1C(C6C9C(=O)N2)C2C73C5C(=O)C4C38C1C2C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)OC12C3C4C5C1C67C38C9C1C(C6C9C(=O)N2)C2C73C5C(=O)C4C38C1C2C#N

> <PUBCHEM_CACTVS_TPSA>
96.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
398.126657

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
16

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
17  11  3
11  24  3
18  12  3
12  24  3
21  13  3
13  23  3
22  14  3
14  23  3
15  25  3
16  25  3
19  26  3
20  26  3
7  13  3
8  7  3
9  7  3
10  8  3

$$$$