23669622
  -OEChem-04262402442D

 44 46  0     0  0  0  0  0  0999 V2000
    6.3913    2.4477    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5080    3.9376    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    6.4144   -3.6214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.4132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.5868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5196    2.9376    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.8813    3.3194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9014    1.5759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4144    0.4478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4260   -0.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4260   -2.6214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3321   -1.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2631    1.9577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3321   -2.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -2.6214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1464    0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1232    2.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9950    1.9778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0066    0.9778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8552    2.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8740    0.7516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8678   -0.7539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8678   -2.4197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    0.0678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -3.2414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1535   -0.1521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1161    3.0877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5470    0.6741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.7539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.4197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1714    1.9544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3885    2.8039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5390    3.0210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9478   -3.9376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1 20  1  0  0  0  0
  3 18  1  0  0  0  0
  3 44  1  0  0  0  0
  4 15  2  0  0  0  0
  5 16  2  0  0  0  0
  9 12  1  0  0  0  0
  9 17  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 18  2  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 22  2  0  0  0  0
 14 16  1  0  0  0  0
 14 23  2  0  0  0  0
 17 20  2  0  0  0  0
 17 24  1  0  0  0  0
 18 21  1  0  0  0  0
 19 21  2  0  0  0  0
 19 32  1  0  0  0  0
 20 25  1  0  0  0  0
 21 33  1  0  0  0  0
 22 28  1  0  0  0  0
 22 34  1  0  0  0  0
 23 29  1  0  0  0  0
 23 35  1  0  0  0  0
 24 27  2  0  0  0  0
 24 36  1  0  0  0  0
 25 26  2  0  0  0  0
 25 37  1  0  0  0  0
 26 27  1  0  0  0  0
 26 30  1  0  0  0  0
 27 38  1  0  0  0  0
 28 29  2  0  0  0  0
 28 39  1  0  0  0  0
 29 40  1  0  0  0  0
 30 41  1  0  0  0  0
 30 42  1  0  0  0  0
 30 43  1  0  0  0  0
M  CHG  2   2   1   6  -1
M  END
> <PUBCHEM_COMPOUND_CID>
23669622

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
768

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6OCBAAAAAAAAAAAAAAAAAAAAAAAAwYMGAAAAAAADBUAAAHgQQCAAADAyB2AAyx4LAAgKIAqRSQHDCAEAlIgAIiB0GbMgIJn7ClZOEcchk8BHI2ce/yPCOiEABwAAaAQCQgAeAADQCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
sodium;2-[(4-hydroxy-9,10-dioxo-1-anthryl)amino]-5-methyl-benzenesulfonate

> <PUBCHEM_IUPAC_CAS_NAME>
sodium;2-[(4-hydroxy-9,10-dioxo-1-anthracenyl)amino]-5-methylbenzenesulfonate

> <PUBCHEM_IUPAC_NAME_MARKUP>
sodium;2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-5-methylbenzenesulfonate

> <PUBCHEM_IUPAC_NAME>
sodium;2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-5-methylbenzenesulfonate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sodium;5-methyl-2-[[4-oxidanyl-9,10-bis(oxidanylidene)anthracen-1-yl]amino]benzenesulfonate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sodium;2-[(4-hydroxy-9,10-diketo-1-anthryl)amino]-5-methyl-besylate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H15NO6S.Na/c1-11-6-7-14(17(10-11)29(26,27)28)22-15-8-9-16(23)19-18(15)20(24)12-4-2-3-5-13(12)21(19)25;/h2-10,22-23H,1H3,(H,26,27,28);/q;+1/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
GTKIEPUIFBBXJQ-UHFFFAOYSA-M

> <PUBCHEM_EXACT_MASS>
431.04395262

> <PUBCHEM_MOLECULAR_FORMULA>
C21H14NNaO6S

> <PUBCHEM_MOLECULAR_WEIGHT>
431.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=C(C=C1)NC2=C3C(=C(C=C2)O)C(=O)C4=CC=CC=C4C3=O)S(=O)(=O)[O-].[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=C(C=C1)NC2=C3C(=C(C=C2)O)C(=O)C4=CC=CC=C4C3=O)S(=O)(=O)[O-].[Na+]

> <PUBCHEM_CACTVS_TPSA>
132

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
431.04395262

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_NONSTANDARDBOND>
2  6  7

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  11  8
10  12  8
11  18  8
12  19  8
13  14  8
13  22  8
14  23  8
17  20  8
17  24  8
18  21  8
19  21  8
20  25  8
22  28  8
23  29  8
24  27  8
25  26  8
26  27  8
28  29  8

$$$$