8896048
  -OEChem-04252407162D

 36 38  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
   10.7619   -0.4446    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
    7.7619   -0.4446    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
    6.7619   -0.4446    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
    9.2619   -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
    8.2619   -1.3106    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
    2.0000   -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
    9.7619    1.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -2.1767    0.0000 C   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
    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
    6.4519   -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
    7.9519   -1.8476    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
   10.2988    0.9774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0719    1.8244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2249    1.5974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2249   -2.4867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0719   -2.7136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2988   -1.8667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  9  2  0  0  0  0
  3 18  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 13  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  2  0  0  0  0
  7  9  1  0  0  0  0
  7 12  2  0  0  0  0
 10 13  2  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 19  1  0  0  0  0
 11 24  1  0  0  0  0
 12 20  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 16  2  0  0  0  0
 14 18  1  0  0  0  0
 14 21  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 15 22  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 19 20  2  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8896048

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
594

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MAAAAAAAAAAAAAAAAAAAAWAAAAAwQAAAAAAAAFgBAAAAHgAYAAAADATBmAQyAIJiAACIAqFWUACCAAAkAAAaqIEABMgIIDKAlRGEIQhghCCIiYcdiICOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H14N2O3/c1-10-7-12(8-11(2)15(10)20)9-18-19-16(21)13-5-3-4-6-14(13)17(19)22/h3-9,18H,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
BOINCWBJQJJQBC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
294.10044231

> <PUBCHEM_MOLECULAR_FORMULA>
C17H14N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
294.30

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=CNN2C(=O)C3=CC=CC=C3C2=O)C=C(C1=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=CNN2C(=O)C3=CC=CC=C3C2=O)C=C(C1=O)C

> <PUBCHEM_CACTVS_TPSA>
66.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
294.10044231

> <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>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  19  8
12  20  8
19  20  8
6  11  8
6  7  8
7  12  8

$$$$