91355
  -OEChem-05072406402D

 39 41  0     0  0  0  0  0  0999 V2000
    3.4030    0.5165    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.4087    1.4856    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.4835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.0165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030   -0.3496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030    1.3825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4126    2.4856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4087    1.4818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4088    1.4895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6651   -1.5077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.9835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -1.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8950   -1.5182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.5165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8950    0.5511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    0.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.9835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331   -1.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5369   -0.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4049    0.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3972   -1.5144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2690   -0.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2651   -1.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8878   -2.1382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.1365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8878    1.1711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3368    0.3493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6628   -2.1277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0012    0.3010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3948   -2.1344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8071    0.2902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8009   -1.3298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.7935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9507    2.7935    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 16  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  2  0  0  0  0
  2  9  2  0  0  0  0
  2 23  1  0  0  0  0
  3 17  1  0  0  0  0
  3 37  1  0  0  0  0
  4 38  1  0  0  0  0
  7 39  1  0  0  0  0
 10 13  1  0  0  0  0
 10 21  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 17  2  0  0  0  0
 12 15  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  2  0  0  0  0
 13 19  1  0  0  0  0
 14 27  1  0  0  0  0
 15 16  1  0  0  0  0
 15 28  1  0  0  0  0
 16 20  2  0  0  0  0
 17 20  1  0  0  0  0
 18 19  2  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
 21 22  2  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 22 33  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 24 34  1  0  0  0  0
 25 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>
91355

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
697

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6OABgAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAADBVAAAHgQQCAAADAyB2AAwx8LAAoKAAiRCQHDCAEAhIgAIiBgGbIgIJmLCkZOEcAxk0BHI2AewwLAOmAABxCAYAAAwAAOIQDAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-hydroxy-6-(3-sulfoanilino)naphthalene-2-sulfonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-hydroxy-6-(3-sulfoanilino)-2-naphthalenesulfonic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-hydroxy-6-(3-sulfoanilino)naphthalene-2-sulfonic acid

> <PUBCHEM_IUPAC_NAME>
4-hydroxy-6-(3-sulfoanilino)naphthalene-2-sulfonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-oxidanyl-6-[(3-sulfophenyl)amino]naphthalene-2-sulfonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-hydroxy-6-(3-sulfoanilino)naphthalene-2-sulfonic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H13NO7S2/c18-16-9-14(26(22,23)24)6-10-4-5-12(8-15(10)16)17-11-2-1-3-13(7-11)25(19,20)21/h1-9,17-18H,(H,19,20,21)(H,22,23,24)

> <PUBCHEM_IUPAC_INCHIKEY>
LSDXXYNYKPLONE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
0.1

> <PUBCHEM_EXACT_MASS>
395.01334410

> <PUBCHEM_MOLECULAR_FORMULA>
C16H13NO7S2

> <PUBCHEM_MOLECULAR_WEIGHT>
395.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC(=C1)S(=O)(=O)O)NC2=CC3=C(C=C(C=C3C=C2)S(=O)(=O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC(=C1)S(=O)(=O)O)NC2=CC3=C(C=C(C=C3C=C2)S(=O)(=O)O)O

> <PUBCHEM_CACTVS_TPSA>
158

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
395.01334410

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
11  12  8
11  14  8
11  17  8
12  15  8
12  18  8
13  14  8
13  19  8
15  16  8
16  20  8
17  20  8
18  19  8
21  22  8
21  24  8
22  23  8
23  25  8
24  26  8
25  26  8

$$$$