9072283
  -OEChem-04252404542D

 35 37  0     0  0  0  0  0  0999 V2000
    4.9889   -1.0654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    2.4451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619    1.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -1.9082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -0.1761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.6899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.6899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    1.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.1761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.1761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    0.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -1.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    0.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -1.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -0.1761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619    1.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719    1.2268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.3099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -0.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.1201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.4999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519    1.2268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -1.5791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4519   -2.4451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619    0.9359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3819    1.5559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619    2.1759    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 20  1  0  0  0  0
  3 23  1  0  0  0  0
  4 21  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 24  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 25  1  0  0  0  0
 13 17  1  0  0  0  0
 13 26  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 27  1  0  0  0  0
 16 17  2  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  2  0  0  0  0
 18 30  1  0  0  0  0
 19 21  2  0  0  0  0
 19 31  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
 23 33  1  0  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9072283

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
637

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7OAAAAAAAAAAAAAAAAAAAAWAAAAAwQAAAAAAAAFgBAAAAHgAYCAAADATBmAYyAIJiBgCIAqFWUAKCCAAkIAAaqIFABMgIIDKAlRWEYQhhxCCIiYcdiICOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H12N2O5/c1-23-13-7-9(6-12(19)14(13)20)8-17-18-15(21)10-4-2-3-5-11(10)16(18)22/h2-8,17,19H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
MXAYJTQWVCYHIW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.7

> <PUBCHEM_EXACT_MASS>
312.07462149

> <PUBCHEM_MOLECULAR_FORMULA>
C16H12N2O5

> <PUBCHEM_MOLECULAR_WEIGHT>
312.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=CNN2C(=O)C3=CC=CC=C3C2=O)C=C(C1=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=CNN2C(=O)C3=CC=CC=C3C2=O)C=C(C1=O)O

> <PUBCHEM_CACTVS_TPSA>
95.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
312.07462149

> <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>
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

$$$$