1720
  -OEChem-10101305022D

 24 26  0     0  0  0  0  0  0999 V2000
    2.0069    2.1054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4710    2.1054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7389    2.1054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8138   -2.3984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7389    0.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7229   -0.9361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8729    0.6054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6050    0.6054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8457   -1.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0134    0.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6209   -1.4639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8729    1.6054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6050    1.6054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5150    0.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5230   -0.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4788    0.4246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185   -2.0839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0483    0.4147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4571   -1.1804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7389    2.7254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0611   -1.2510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2672   -2.6910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3405   -2.7254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 13  2  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  3 21  1  0  0  0  0
  4  9  1  0  0  0  0
  4 23  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 11  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 15  2  0  0  0  0
 10 17  1  0  0  0  0
 11 16  2  0  0  0  0
 11 18  1  0  0  0  0
 14 16  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1720

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
342

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAADxUAAAHgAQAAAADAiBmAAwwMLAAACIAiVSUACCAAAkAgAIiAEAZMgIIDKAlZGEIQhglCCIyYcYi8CeiAACQAASAAAQAASAACQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-aminobenzo[de]isoquinoline-1,3-dione

> <PUBCHEM_IUPAC_CAS_NAME>
6-aminobenzo[de]isoquinoline-1,3-dione

> <PUBCHEM_IUPAC_NAME>
6-aminobenzo[de]isoquinoline-1,3-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-azanylbenzo[de]isoquinoline-1,3-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-aminobenzo[de]isoquinoline-1,3-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H8N2O2/c13-9-5-4-8-10-6(9)2-1-3-7(10)11(15)14-12(8)16/h1-5H,13H2,(H,14,15,16)

> <PUBCHEM_IUPAC_INCHIKEY>
SSMIFVHARFVINF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.3

> <PUBCHEM_EXACT_MASS>
212.058578

> <PUBCHEM_MOLECULAR_FORMULA>
C12H8N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
212.20412

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC2=C(C=CC3=C2C(=C1)C(=O)NC3=O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC2=C(C=CC3=C2C(=C1)C(=O)NC3=O)N

> <PUBCHEM_CACTVS_TPSA>
72.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
212.058578

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
18

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  15  8
11  16  8
14  16  8
5  6  8
5  7  8
5  8  8
6  11  8
6  9  8
7  10  8
8  14  8
9  15  8

$$$$