5720116
  -OEChem-05042407122D

 31 33  0     0  0  0  0  0  0999 V2000
    4.9889   -1.3338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    2.1767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -2.1767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -2.1767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.4214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.4214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    1.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -1.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    0.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -1.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    0.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -0.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719    0.9583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.3886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.2314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -0.9815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519    0.9583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719    0.9583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3819   -0.4446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3819   -2.1767    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 19  1  0  0  0  0
  3 31  1  0  0  0  0
  4 17  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 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  2  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 28  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 29  1  0  0  0  0
 21 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5720116

> <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>
AAADccBzOAAAAAAAAAAAAAAAAAAAAWAAAAAwQAAAAAAAAFgBAAAAHgAYCAAADATBmAQwAIJiAgCIAqFWUAKCAAAkIAAaqIFABMgIIDKAlRGEYQhkxCCIiccdiICOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[[(E)-(5-hydroxy-6-oxo-cyclohexa-2,4-dien-1-ylidene)methyl]amino]isoindoline-1,3-dione

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[(E)-(5-hydroxy-6-oxo-1-cyclohexa-2,4-dienylidene)methyl]amino]isoindole-1,3-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[[(<I>E</I>)-(5-hydroxy-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]isoindole-1,3-dione

> <PUBCHEM_IUPAC_NAME>
2-[[(E)-(5-hydroxy-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]isoindole-1,3-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[[(E)-(5-oxidanyl-6-oxidanylidene-cyclohexa-2,4-dien-1-ylidene)methyl]amino]isoindole-1,3-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[(E)-(5-hydroxy-6-keto-cyclohexa-2,4-dien-1-ylidene)methyl]amino]isoindoline-1,3-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H10N2O4/c18-12-7-3-4-9(13(12)19)8-16-17-14(20)10-5-1-2-6-11(10)15(17)21/h1-8,16,18H/b9-8+

> <PUBCHEM_IUPAC_INCHIKEY>
NFFXIBCEXGWUNH-CMDGGOBGSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <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=C(C3=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=O)N(C2=O)N/C=C/3\C=CC=C(C3=O)O

> <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

$$$$