11798
  -OEChem-05132419372D

 28 30  0     0  0  0  0  0  0999 V2000
    6.0682    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5984    1.0241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381    1.0241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8282    1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083    1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8282   -1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7343    0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022    0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7343   -0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8210    1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154    1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8210   -1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154   -1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2700   -0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665   -0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1365    0.7162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5960    1.6442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5405    1.6442    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 15  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 16  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  2  0  0  0  0
 11 19  1  0  0  0  0
 12 16  2  0  0  0  0
 12 20  1  0  0  0  0
 13 17  2  0  0  0  0
 13 21  1  0  0  0  0
 14 18  2  0  0  0  0
 14 22  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11798

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
350

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAADBQAAAHgAQAAAADAyBmAAwwIBAAACIAqRSQACCAAAkAgAIiAEAZMgIIDKAlZGAIQBgkAAIyYcdicCeiAAAQAAQAACQAASAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,7-diaminoanthracene-9,10-dione

> <PUBCHEM_IUPAC_CAS_NAME>
2,7-diaminoanthracene-9,10-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
2,7-diaminoanthracene-9,10-dione

> <PUBCHEM_IUPAC_NAME>
2,7-diaminoanthracene-9,10-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,7-bis(azanyl)anthracene-9,10-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,7-diamino-9,10-anthraquinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H10N2O2/c15-7-1-3-9-11(5-7)14(18)12-6-8(16)2-4-10(12)13(9)17/h1-6H,15-16H2

> <PUBCHEM_IUPAC_INCHIKEY>
KJNHYKBXQOSFJR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.5

> <PUBCHEM_EXACT_MASS>
238.074227566

> <PUBCHEM_MOLECULAR_FORMULA>
C14H10N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
238.24

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC2=C(C=C1N)C(=O)C3=C(C2=O)C=CC(=C3)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC2=C(C=C1N)C(=O)C3=C(C2=O)C=CC(=C3)N

> <PUBCHEM_CACTVS_TPSA>
86.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
238.074227566

> <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>
11  15  8
12  16  8
13  17  8
14  18  8
15  17  8
16  18  8
5  11  8
5  7  8
6  12  8
6  8  8
7  13  8
8  14  8

$$$$