9548709
  -OEChem-04242423392D

 38 39  0     0  0  0  0  0  0999 V2000
    3.4030    0.0950    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.5950    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.9050    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.4050    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030   -0.7710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030    0.9610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7331    2.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7331    2.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.9050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    3.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1 15  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  2  0  0  0  0
  2 10  2  0  0  0  0
  2 16  1  0  0  0  0
  3 27  2  0  0  0  0
  4 28  2  0  0  0  0
  5 37  1  0  0  0  0
  6 38  1  0  0  0  0
 11 23  1  0  0  0  0
 11 27  2  0  0  0  0
 12 24  1  0  0  0  0
 12 28  2  0  0  0  0
 13 15  2  0  0  0  0
 13 17  1  0  0  0  0
 13 19  1  0  0  0  0
 14 16  2  0  0  0  0
 14 18  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 17 18  2  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 25  2  0  0  0  0
 19 31  1  0  0  0  0
 20 26  2  0  0  0  0
 20 32  1  0  0  0  0
 21 23  2  0  0  0  0
 21 33  1  0  0  0  0
 22 24  2  0  0  0  0
 22 34  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 35  1  0  0  0  0
 26 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9548709

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
818

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7OABwAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHAQACAAADAiBWAAwwYIAAIKkAiRCRHDCAEAgAgAIiBgAZIgIICKAkZGAIARggAAIyAcQgAAOCAAAACAEAAAQAAAAQAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-isothiocyanato-2-[(Z)-2-(4-isothiocyanato-2-sulfo-phenyl)vinyl]benzenesulfonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
5-isothiocyanato-2-[(Z)-2-(4-isothiocyanato-2-sulfophenyl)ethenyl]benzenesulfonic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-isothiocyanato-2-[(<I>Z</I>)-2-(4-isothiocyanato-2-sulfophenyl)ethenyl]benzenesulfonic acid

> <PUBCHEM_IUPAC_NAME>
5-isothiocyanato-2-[(Z)-2-(4-isothiocyanato-2-sulfophenyl)ethenyl]benzenesulfonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-isothiocyanato-2-[(Z)-2-(4-isothiocyanato-2-sulfo-phenyl)ethenyl]benzenesulfonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-isothiocyanato-2-[(Z)-2-(4-isothiocyanato-2-sulfo-phenyl)vinyl]besylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H10N2O6S4/c19-27(20,21)15-7-13(17-9-25)5-3-11(15)1-2-12-4-6-14(18-10-26)8-16(12)28(22,23)24/h1-8H,(H,19,20,21)(H,22,23,24)/b2-1-

> <PUBCHEM_IUPAC_INCHIKEY>
YSCNMFDFYJUPEF-UPHRSURJSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
453.94217074

> <PUBCHEM_MOLECULAR_FORMULA>
C16H10N2O6S4

> <PUBCHEM_MOLECULAR_WEIGHT>
454.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C=C1N=C=S)S(=O)(=O)O)C=CC2=C(C=C(C=C2)N=C=S)S(=O)(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C=C1N=C=S)S(=O)(=O)O)/C=C\C2=C(C=C(C=C2)N=C=S)S(=O)(=O)O

> <PUBCHEM_CACTVS_TPSA>
214

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
453.94217074

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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>
13  15  8
13  19  8
14  16  8
14  20  8
15  21  8
16  22  8
19  25  8
20  26  8
21  23  8
22  24  8
23  25  8
24  26  8

$$$$