4167268
  -OEChem-05032421322D

 22 23  0     0  0  0  0  0  0999 V2000
    4.2690    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0290    1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0290   -1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0218    1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0218   -1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4708    0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4708   -0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  8  2  0  0  0  0
  3  9  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4 10  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4167268

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
301

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAHgAQAAAADAyBmAAwAIBAAACIAqRSQAACAAAkAAAIiAGAAMgIIDKAlRGAIQAggAAIiccZiYCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,3-diaminonaphthalene-1,4-dione

> <PUBCHEM_IUPAC_CAS_NAME>
2,3-diaminonaphthalene-1,4-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
2,3-diaminonaphthalene-1,4-dione

> <PUBCHEM_IUPAC_NAME>
2,3-diaminonaphthalene-1,4-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,3-bis(azanyl)naphthalene-1,4-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,3-diamino-1,4-naphthoquinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H8N2O2/c11-7-8(12)10(14)6-4-2-1-3-5(6)9(7)13/h1-4H,11-12H2

> <PUBCHEM_IUPAC_INCHIKEY>
YGFBBXYYCLHOOW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
0.8

> <PUBCHEM_EXACT_MASS>
188.058577502

> <PUBCHEM_MOLECULAR_FORMULA>
C10H8N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
188.18

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=O)C(=C(C2=O)N)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=O)C(=C(C2=O)N)N

> <PUBCHEM_CACTVS_TPSA>
86.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
188.058577502

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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  13  8
12  14  8
13  14  8
5  11  8
5  6  8
6  12  8

$$$$