67895525
  -OEChem-05042402242D

 34 37  0     0  0  0  0  0  0999 V2000
    4.6660    1.7327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.2673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.7673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.7327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0241    0.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0241    2.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9301    0.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9301    1.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -1.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612    2.0427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.8527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.9220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0169   -0.4220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0169    2.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.5656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.1002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4659    0.3998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4659    2.0656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 13  2  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 24  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  2  3  0  0  0
  5  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  2  0  0  0  0
  8 13  1  0  0  0  0
  8 16  2  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  2  0  0  0  0
 12 18  1  0  0  0  0
 14 26  1  0  0  0  0
 15 19  1  0  0  0  0
 15 27  1  0  0  0  0
 16 20  1  0  0  0  0
 16 28  1  0  0  0  0
 17 21  2  0  0  0  0
 17 29  1  0  0  0  0
 18 22  2  0  0  0  0
 18 30  1  0  0  0  0
 19 20  2  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
 21 22  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67895525

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
707

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8QIEAAAAAAACxAAAAHgAQAAAADAzBmAQwAILAAACIAqVWUACCAAAkAAAIiIGIBMgIIDKAlTGEIQhglACIiccdiYCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(2H-isoquinolin-3-ylidene)isoquinoline-1,4-dione

> <PUBCHEM_IUPAC_CAS_NAME>
3-(2H-isoquinolin-3-ylidene)isoquinoline-1,4-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(2<I>H</I>-isoquinolin-3-ylidene)isoquinoline-1,4-dione

> <PUBCHEM_IUPAC_NAME>
3-(2H-isoquinolin-3-ylidene)isoquinoline-1,4-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(2H-isoquinolin-3-ylidene)isoquinoline-1,4-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(2H-isoquinolin-3-ylidene)isoquinoline-1,4-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H12N2O2/c21-17-13-7-3-4-8-14(13)18(22)20-16(17)15-9-11-5-1-2-6-12(11)10-19-15/h1-10,19H,(H,20,22)

> <PUBCHEM_IUPAC_INCHIKEY>
QAOVSAGOSGTMTM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
288.089877630

> <PUBCHEM_MOLECULAR_FORMULA>
C18H12N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
288.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=O)C(=C3C=C4C=CC=CC4=CN3)NC2=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=O)C(=C3C=C4C=CC=CC4=CN3)NC2=O

> <PUBCHEM_CACTVS_TPSA>
58.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
288.089877630

> <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>
10  12  8
10  17  8
12  18  8
15  19  8
16  20  8
17  21  8
18  22  8
19  20  8
21  22  8
5  6  1
7  15  8
7  8  8
8  16  8

$$$$