15945032
  -OEChem-04232420162D

 34 36  0     0  0  0  0  0  0999 V2000
    4.9889    2.6097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -0.9008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -1.7436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -0.0116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.8544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.8544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    1.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    0.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -0.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    0.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -0.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -2.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.4744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719    1.3914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -0.5485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.6644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.0444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -1.4146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519    1.3914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719    1.3914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7249   -2.2997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9519   -3.1466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7988   -2.9197    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 22  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 13  1  0  0  0  0
  6 25  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 23  1  0  0  0  0
 12 16  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  2  0  0  0  0
 13 26  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  2  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  1  0  0  0  0
 20 21  1  0  0  0  0
 20 31  1  0  0  0  0
 22 32  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15945032

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
594

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7OAAAAAAAAAAAAAAAAAAAAWAAAAAwQAAAAAAAAFgBAAAAHgAYAAAADATBmAYyAIJiBACIAqFWUAKCCAAkIAAaqIFABMgIIDKAlRWEIQhgxCCIiYcdiICOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H12N2O4/c1-22-14-8-10(6-7-13(14)19)9-17-18-15(20)11-4-2-3-5-12(11)16(18)21/h2-9,17H,1H3/b10-9+

> <PUBCHEM_IUPAC_INCHIKEY>
PTUKWZHACOBWDD-MDZDMXLPSA-N

> <PUBCHEM_XLOGP3_AA>
1.9

> <PUBCHEM_EXACT_MASS>
296.07970687

> <PUBCHEM_MOLECULAR_FORMULA>
C16H12N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
296.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=CNN2C(=O)C3=CC=CC=C3C2=O)C=CC1=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C/C(=C/NN2C(=O)C3=CC=CC=C3C2=O)/C=CC1=O

> <PUBCHEM_CACTVS_TPSA>
75.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
296.07970687

> <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>
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

$$$$