5341680
  -OEChem-04262411022D

 31 33  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
    7.7619    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
    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
    6.7619   -0.8660    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
    8.2619    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
    9.2619    0.0000    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
    9.7619   -0.8660    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   -2.2690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719    0.5369    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
    8.0719    1.4030    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 17  1  0  0  0  0
  3 31  1  0  0  0  0
  4 21  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 15  1  0  0  0  0
  6 24  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 13  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  2  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 16  2  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 28  1  0  0  0  0
 19 21  1  0  0  0  0
 19 29  1  0  0  0  0
 20 21  1  0  0  0  0
 20 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5341680

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
579

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOAAAAAAAAAAAAAAAAAAAAWAAAAAwQAAAAAAAAFgBAAAAHgAYCAAADATBmAQwAIJiAgCIAqFWUACCAAAkIAAaqIEABMgIJDKAlRGEYQhgxCCImYcdiICOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H10N2O4/c18-10-6-5-9(13(19)7-10)8-16-17-14(20)11-3-1-2-4-12(11)15(17)21/h1-8,16,19H/b9-8-

> <PUBCHEM_IUPAC_INCHIKEY>
UMQFQBAMZMCJOL-HJWRWDBZSA-N

> <PUBCHEM_XLOGP3_AA>
1.1

> <PUBCHEM_EXACT_MASS>
282.06405680

> <PUBCHEM_MOLECULAR_FORMULA>
C15H10N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
282.25

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=O)N(C2=O)NC=C3C=CC(=O)C=C3O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=O)N(C2=O)N/C=C\3/C=CC(=O)C=C3O

> <PUBCHEM_CACTVS_TPSA>
86.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
282.06405680

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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  13  8
12  14  8
13  14  8
7  11  8
7  8  8
8  12  8

$$$$