54695552
  -OEChem-05082407152D

 32 34  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
    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
    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
    6.5719    0.5369    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
    2.8660    1.6200    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   -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
   10.3819    0.8660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 11  2  0  0  0  0
  3 18  1  0  0  0  0
  3 31  1  0  0  0  0
  4 20  1  0  0  0  0
  4 32  1  0  0  0  0
  5 22  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 15  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  0  0  0  0
 12 16  1  0  0  0  0
 12 24  1  0  0  0  0
 13 17  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  2  3  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 26  1  0  0  0  0
 16 17  2  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 29  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
 21 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54695552

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
622

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOAAAAAAAAAAAAAAAAAAAAWAAAAAwQAAAAAAAAFgBAAAAHgAYCAAADATBmAQwAIJiAgCIAqFWUAKCAAAkIAAaqIFABMgIJDKAlRGEYQhgxCCImYcdiICOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(2,3-dihydroxy-4-oxo-cyclohexa-2,5-dien-1-ylidene)methylamino]isoindoline-1,3-dione

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(2,3-dihydroxy-4-oxo-1-cyclohexa-2,5-dienylidene)methylamino]isoindole-1,3-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(2,3-dihydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)methylamino]isoindole-1,3-dione

> <PUBCHEM_IUPAC_NAME>
2-[(2,3-dihydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)methylamino]isoindole-1,3-dione

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(2,3-dihydroxy-4-keto-cyclohexa-2,5-dien-1-ylidene)methylamino]isoindoline-1,3-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H10N2O5/c18-11-6-5-8(12(19)13(11)20)7-16-17-14(21)9-3-1-2-4-10(9)15(17)22/h1-7,16,19-20H

> <PUBCHEM_IUPAC_INCHIKEY>
ZUHKUXCOBGQKTA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.9

> <PUBCHEM_EXACT_MASS>
298.05897142

> <PUBCHEM_MOLECULAR_FORMULA>
C15H10N2O5

> <PUBCHEM_MOLECULAR_WEIGHT>
298.25

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

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

> <PUBCHEM_CACTVS_TPSA>
107

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
298.05897142

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  16  8
13  17  8
14  15  1
16  17  8
8  12  8
8  9  8
9  13  8

$$$$