20431
  -OEChem-05082413052D

 62 64  0     0  0  0  0  0  0999 V2000
    6.3913    4.0345    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3913   -4.0345    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5080    5.5244    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    5.5080   -5.5244    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.6660    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5196    4.5244    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.5196   -4.5244    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.8813    4.9062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9014    3.1627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8813   -4.9062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9014   -3.1627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4144    2.0346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4144   -2.0346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4260    1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4260   -1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3321    0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3321   -0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   -2.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2631    3.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2631   -3.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1464    2.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1464   -2.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1232    4.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1232   -4.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9950    3.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9950   -3.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0066    2.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0066   -2.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8552    4.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8552   -4.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8678    0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8678   -0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8740    2.3384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8740   -2.3384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1535    1.4347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1535   -1.4347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1161    4.6744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1161   -4.6744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5470    2.2608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5470   -2.2608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1714    3.5412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3885    4.3907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5390    4.6078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5390   -4.6078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3885   -4.3907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1714   -3.5412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  2  0  0  0  0
  1 10  2  0  0  0  0
  1 29  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  2  0  0  0  0
  2 12  2  0  0  0  0
  2 30  1  0  0  0  0
  5 21  2  0  0  0  0
  6 22  2  0  0  0  0
 13 17  1  0  0  0  0
 13 25  1  0  0  0  0
 13 45  1  0  0  0  0
 14 18  1  0  0  0  0
 14 26  1  0  0  0  0
 14 46  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 21  1  0  0  0  0
 16 18  2  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 27  2  0  0  0  0
 20 22  1  0  0  0  0
 20 28  2  0  0  0  0
 23 24  2  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 29  2  0  0  0  0
 25 33  1  0  0  0  0
 26 30  2  0  0  0  0
 26 34  1  0  0  0  0
 27 31  1  0  0  0  0
 27 47  1  0  0  0  0
 28 32  1  0  0  0  0
 28 48  1  0  0  0  0
 29 35  1  0  0  0  0
 30 36  1  0  0  0  0
 31 32  2  0  0  0  0
 31 49  1  0  0  0  0
 32 50  1  0  0  0  0
 33 39  2  0  0  0  0
 33 51  1  0  0  0  0
 34 40  2  0  0  0  0
 34 52  1  0  0  0  0
 35 37  2  0  0  0  0
 35 53  1  0  0  0  0
 36 38  2  0  0  0  0
 36 54  1  0  0  0  0
 37 39  1  0  0  0  0
 37 41  1  0  0  0  0
 38 40  1  0  0  0  0
 38 42  1  0  0  0  0
 39 55  1  0  0  0  0
 40 56  1  0  0  0  0
 41 57  1  0  0  0  0
 41 58  1  0  0  0  0
 41 59  1  0  0  0  0
 42 60  1  0  0  0  0
 42 61  1  0  0  0  0
 42 62  1  0  0  0  0
M  CHG  4   3   1   4   1   7  -1   8  -1
M  END
> <PUBCHEM_COMPOUND_CID>
20431

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1060

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7PDBgAAAAAAAAAAAAAAAAAAAAAAAwYMGDAAAAAADBVAAAHgQQAAAADAyB2AAywYLAAAKIAqRSQHDCAEAlAgAIiB0AZMgIIHrAlZGEIYhgkADIyccdiMCOiACAwAASAQCQAQWAACQCAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
disodium;5-methyl-2-[[4-(4-methyl-2-sulfonatoanilino)-9,10-dioxo-1-anthracenyl]amino]benzenesulfonate

> <PUBCHEM_IUPAC_NAME_MARKUP>
disodium;5-methyl-2-[[4-(4-methyl-2-sulfonatoanilino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonate

> <PUBCHEM_IUPAC_NAME>
disodium;5-methyl-2-[[4-(4-methyl-2-sulfonatoanilino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonate

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H22N2O8S2.2Na/c1-15-7-9-19(23(13-15)39(33,34)35)29-21-11-12-22(30-20-10-8-16(2)14-24(20)40(36,37)38)26-25(21)27(31)17-5-3-4-6-18(17)28(26)32;;/h3-14,29-30H,1-2H3,(H,33,34,35)(H,36,37,38);;/q;2*+1/p-2

> <PUBCHEM_IUPAC_INCHIKEY>
FPAYXBWMYIMERV-UHFFFAOYSA-L

> <PUBCHEM_EXACT_MASS>
622.04564651

> <PUBCHEM_MOLECULAR_FORMULA>
C28H20N2Na2O8S2

> <PUBCHEM_MOLECULAR_WEIGHT>
622.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=C(C=C1)NC2=C3C(=C(C=C2)NC4=C(C=C(C=C4)C)S(=O)(=O)[O-])C(=O)C5=CC=CC=C5C3=O)S(=O)(=O)[O-].[Na+].[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=C(C=C1)NC2=C3C(=C(C=C2)NC4=C(C=C(C=C4)C)S(=O)(=O)[O-])C(=O)C5=CC=CC=C5C3=O)S(=O)(=O)[O-].[Na+].[Na+]

> <PUBCHEM_CACTVS_TPSA>
189

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
622.04564651

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
42

> <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>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
15  16  8
15  17  8
16  18  8
17  23  8
18  24  8
19  20  8
19  27  8
20  28  8
23  24  8
25  29  8
25  33  8
26  30  8
26  34  8
27  31  8
28  32  8
29  35  8
30  36  8
31  32  8
33  39  8
34  40  8
35  37  8
36  38  8
37  39  8
38  40  8

$$$$