67209
  -OEChem-05211304372D

 30 32  0     0  0  0  0  0  0999 V2000
    6.4144    1.3592    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.3246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.6754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4029    2.3592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4144    1.3708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4145    1.3477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0574    1.8692    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7894    1.8492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9176    1.3592    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4260    0.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4260   -1.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3321   -0.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3321   -1.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4188   -2.3300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8678    0.1575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -2.3300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8678   -1.5082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.1575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.5082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9362    2.6754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1 15  1  0  0  0  0
  2 14  2  0  0  0  0
  3 16  2  0  0  0  0
  4 30  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  9 17  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 17  1  0  0  0  0
 13 16  1  0  0  0  0
 13 20  1  0  0  0  0
 15 19  2  0  0  0  0
 17 22  2  0  0  0  0
 18 21  2  0  0  0  0
 18 24  1  0  0  0  0
 19 21  1  0  0  0  0
 19 25  1  0  0  0  0
 20 23  2  0  0  0  0
 20 26  1  0  0  0  0
 21 27  1  0  0  0  0
 22 23  1  0  0  0  0
 22 28  1  0  0  0  0
 23 29  1  0  0  0  0
M  CHG  2   7  -1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
67209

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
647

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYByOABAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAADBQAAAHgQECAAADAyB2AAwwYAQQIKJAqRSQ3DCAEAkAgAoiBkAZMoIIDqAlZGAIYBggAAIyccdiMCOgAAAwAAWAACAAAWAACwAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
8-nitro-9,10-dioxo-anthracene-1-sulfonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
8-nitro-9,10-dioxo-1-anthracenesulfonic acid

> <PUBCHEM_IUPAC_NAME>
8-nitro-9,10-dioxoanthracene-1-sulfonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
8-nitro-9,10-bis(oxidanylidene)anthracene-1-sulfonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
9,10-diketo-8-nitro-anthracene-1-sulfonic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H7NO7S/c16-13-7-3-1-5-9(15(18)19)11(7)14(17)12-8(13)4-2-6-10(12)23(20,21)22/h1-6H,(H,20,21,22)

> <PUBCHEM_IUPAC_INCHIKEY>
VGIVZECXTZAEHI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.4

> <PUBCHEM_EXACT_MASS>
332.994323

> <PUBCHEM_MOLECULAR_FORMULA>
C14H7NO7S

> <PUBCHEM_MOLECULAR_WEIGHT>
333.27288

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC2=C(C(=C1)[N+](=O)[O-])C(=O)C3=C(C2=O)C=CC=C3S(=O)(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC2=C(C(=C1)[N+](=O)[O-])C(=O)C3=C(C2=O)C=CC=C3S(=O)(=O)O

> <PUBCHEM_CACTVS_TPSA>
143

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
332.994323

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
10  11  8
10  15  8
11  18  8
12  13  8
12  17  8
13  20  8
15  19  8
17  22  8
18  21  8
19  21  8
20  23  8
22  23  8

$$$$