3109741
  -OEChem-05132420262D

 30 32  0     0  0  0  0  0  0999 V2000
    2.0747    1.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5388    1.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8067    1.9879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8816   -2.5158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8067   -0.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7907   -1.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9407    0.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6728    0.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9136   -1.5164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9407    1.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6728    1.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0812   -0.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6887   -1.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5828   -0.0189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0678   -0.9985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5908   -1.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8067    2.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5466    0.3071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6863   -2.2014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1161    0.2972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.2978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1289   -1.3685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4083   -2.8429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4267    2.9879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8067    3.6079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1867    2.9879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7073   -2.4413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4534   -3.2806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2927   -3.5345    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 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 17  1  0  0  0  0
  4  9  1  0  0  0  0
  4 18  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 13  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
 12 15  2  0  0  0  0
 12 19  1  0  0  0  0
 13 16  2  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
 16 23  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3109741

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
382

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAADxUAAAHgAQAAAADAiBmAQywMPAAACIAiVSUACCAAAlAgAIiIEIZMgIIDLAlZGEIQhgliDIyYcYi8CeiAACQAASAAAQAASAACQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-methyl-6-(methylamino)benzo[de]isoquinoline-1,3-dione

> <PUBCHEM_IUPAC_CAS_NAME>
2-methyl-6-(methylamino)benzo[de]isoquinoline-1,3-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-methyl-6-(methylamino)benzo[de]isoquinoline-1,3-dione

> <PUBCHEM_IUPAC_NAME>
2-methyl-6-(methylamino)benzo[de]isoquinoline-1,3-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methyl-6-(methylamino)benzo[de]isoquinoline-1,3-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methyl-6-(methylamino)benzo[de]isoquinoline-1,3-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H12N2O2/c1-15-11-7-6-10-12-8(11)4-3-5-9(12)13(17)16(2)14(10)18/h3-7,15H,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
NIHBGKWUSHKFSP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
240.089877630

> <PUBCHEM_MOLECULAR_FORMULA>
C14H12N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
240.26

> <PUBCHEM_OPENEYE_CAN_SMILES>
CNC1=C2C=CC=C3C2=C(C=C1)C(=O)N(C3=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CNC1=C2C=CC=C3C2=C(C=C1)C(=O)N(C3=O)C

> <PUBCHEM_CACTVS_TPSA>
49.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
240.089877630

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
12  15  8
13  16  8
14  16  8
5  6  8
5  7  8
5  8  8
6  13  8
6  9  8
7  12  8
8  14  8
9  15  8

$$$$