5715131
  -OEChem-05122401422D

 37 39  0     0  0  0  0  0  0999 V2000
    4.9889   -1.7552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    1.7552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619    0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719    0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519    0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -2.2690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719   -2.2690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6542    0.2554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3445    0.6540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7988    1.4220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5719    2.2690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7249    2.0420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 10  2  0  0  0  0
  3 18  1  0  0  0  0
  3 22  1  0  0  0  0
  4 20  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
 11 15  1  0  0  0  0
 11 24  1  0  0  0  0
 12 16  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 13 19  1  0  0  0  0
 14 27  1  0  0  0  0
 15 16  2  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  2  0  0  0  0
 17 30  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 31  1  0  0  0  0
 20 21  1  0  0  0  0
 21 32  1  0  0  0  0
 22 23  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5715131

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
609

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7OAAAAAAAAAAAAAAAAAAAAWAAAAAwQAAAAAAAAFgBAAAAHgAYAAAADAThmAYyAIJiBACIAqFWUAKCCAAkIAAaqIFABMgIIDKAlRWGIQhgxCCIiYcdiICOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[[(Z)-(3-ethoxy-4-oxo-cyclohexa-2,5-dien-1-ylidene)methyl]amino]isoindoline-1,3-dione

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[(Z)-(3-ethoxy-4-oxo-1-cyclohexa-2,5-dienylidene)methyl]amino]isoindole-1,3-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[[(<I>Z</I>)-(3-ethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]amino]isoindole-1,3-dione

> <PUBCHEM_IUPAC_NAME>
2-[[(Z)-(3-ethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]amino]isoindole-1,3-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[[(Z)-(3-ethoxy-4-oxidanylidene-cyclohexa-2,5-dien-1-ylidene)methyl]amino]isoindole-1,3-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[(Z)-(3-ethoxy-4-keto-cyclohexa-2,5-dien-1-ylidene)methyl]amino]isoindoline-1,3-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H14N2O4/c1-2-23-15-9-11(7-8-14(15)20)10-18-19-16(21)12-5-3-4-6-13(12)17(19)22/h3-10,18H,2H2,1H3/b11-10-

> <PUBCHEM_IUPAC_INCHIKEY>
WOKUXQGBQYVAFT-KHPPLWFESA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
310.09535693

> <PUBCHEM_MOLECULAR_FORMULA>
C17H14N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
310.30

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=CC(=CNN2C(=O)C3=CC=CC=C3C2=O)C=CC1=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=C/C(=C\NN2C(=O)C3=CC=CC=C3C2=O)/C=CC1=O

> <PUBCHEM_CACTVS_TPSA>
75.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
310.09535693

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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>
11  15  8
12  16  8
15  16  8
7  11  8
7  8  8
8  12  8

$$$$