4136521
  -OEChem-05072403432D

 39 39  0     0  0  0  0  0  0999 V2000
    2.8771    2.4347    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3198    2.5025    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8771   -2.5359    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.9282    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.1374    4.0294    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.0294    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    6.3198   -2.6037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0074    2.9283    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.1694    3.0299    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0074   -3.0295    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.3707    3.3044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3835    1.5650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7924    3.3521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8472    1.6529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3707   -3.4056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3835   -1.6662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6141    0.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6141   -0.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7480    0.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5080    0.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7480   -1.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5080   -1.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7468    1.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4702    1.9751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7468   -2.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8820    0.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4141    0.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8820   -0.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5988    2.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4141   -0.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4702   -2.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5988   -2.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3451    0.7594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9498    0.7823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3451   -0.8606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5866    3.0684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9498   -0.8835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5866   -3.1696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000   -3.2234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  2  0  0  0  0
  1 12  2  0  0  0  0
  1 23  1  0  0  0  0
  2  9  1  0  0  0  0
  2 13  2  0  0  0  0
  2 14  2  0  0  0  0
  2 24  1  0  0  0  0
  3 10  1  0  0  0  0
  3 15  2  0  0  0  0
  3 16  2  0  0  0  0
  3 25  1  0  0  0  0
  7 31  1  0  0  0  0
  7 39  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 23  2  0  0  0  0
 19 26  1  0  0  0  0
 20 24  1  0  0  0  0
 20 27  1  0  0  0  0
 21 25  2  0  0  0  0
 21 28  1  0  0  0  0
 22 30  1  0  0  0  0
 22 31  1  0  0  0  0
 23 29  1  0  0  0  0
 24 29  2  0  0  0  0
 25 32  1  0  0  0  0
 26 28  2  0  0  0  0
 26 33  1  0  0  0  0
 27 30  2  0  0  0  0
 27 34  1  0  0  0  0
 28 35  1  0  0  0  0
 29 36  1  0  0  0  0
 30 37  1  0  0  0  0
 31 32  2  0  0  0  0
 32 38  1  0  0  0  0
M  CHG  6   4   1   5   1   6   1   8  -1   9  -1  10  -1
M  END
> <PUBCHEM_COMPOUND_CID>
4136521

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
986

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYB4PDBgAAAAAAAAAAAAAAAAAAAAAAAwYMGAAAAAAADBVAAAGgQACAAADASA2AAwB8AAAgKAAiBCAHBCAEAgIAAIiBgGCIgIJiKCEBKAcAAkwBEImAeAwPAO8AADhEAcAADgAAcIgDgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
trisodium;8-hydroxypyrene-1,3,6-trisulfonate

> <PUBCHEM_IUPAC_CAS_NAME>
trisodium;8-hydroxypyrene-1,3,6-trisulfonate

> <PUBCHEM_IUPAC_NAME_MARKUP>
trisodium;8-hydroxypyrene-1,3,6-trisulfonate

> <PUBCHEM_IUPAC_NAME>
trisodium;8-hydroxypyrene-1,3,6-trisulfonate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
trisodium;8-oxidanylpyrene-1,3,6-trisulfonate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
trisodium;8-hydroxypyrene-1,3,6-trisulfonate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H10O10S3.3Na/c17-11-5-12(27(18,19)20)8-3-4-10-14(29(24,25)26)6-13(28(21,22)23)9-2-1-7(11)15(8)16(9)10;;;/h1-6,17H,(H,18,19,20)(H,21,22,23)(H,24,25,26);;;/q;3*+1/p-3

> <PUBCHEM_IUPAC_INCHIKEY>
KXXXUIKPSVVSAW-UHFFFAOYSA-K

> <PUBCHEM_EXACT_MASS>
523.88944278

> <PUBCHEM_MOLECULAR_FORMULA>
C16H7Na3O10S3

> <PUBCHEM_MOLECULAR_WEIGHT>
524.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC2=C3C(=C(C=C2S(=O)(=O)[O-])S(=O)(=O)[O-])C=CC4=C(C=C(C1=C43)O)S(=O)(=O)[O-].[Na+].[Na+].[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC2=C3C(=C(C=C2S(=O)(=O)[O-])S(=O)(=O)[O-])C=CC4=C(C=C(C1=C43)O)S(=O)(=O)[O-].[Na+].[Na+].[Na+]

> <PUBCHEM_CACTVS_TPSA>
217

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
523.88944278

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
4

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_NONSTANDARDBOND>
4  8  7
5  9  7
6  10  7

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
17  18  8
17  19  8
17  20  8
18  21  8
18  22  8
19  23  8
19  26  8
20  24  8
20  27  8
21  25  8
21  28  8
22  30  8
22  31  8
23  29  8
24  29  8
25  32  8
26  28  8
27  30  8
31  32  8

$$$$