23524189
  -OEChem-04252402112D

 39 41  0     0  0  0  0  0  0999 V2000
   12.1408    1.4856    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.5165    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.4835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1446    2.4856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408    1.4818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1408    1.4895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.0165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.5165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.0165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3972   -1.5077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.9835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331   -1.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6270   -1.5182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6270    0.5511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2651   -1.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331    0.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.5165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2690   -0.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1369    0.4856    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
    6.0010   -0.9835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1292   -1.5144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0010   -0.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9972   -1.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6199   -2.1382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6199    1.1711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3948   -2.1277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0688    0.3493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.1365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7333    0.3010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.2935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1268   -2.1344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5392    0.2902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5329   -1.3298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.7935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6828    2.7935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3265    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 21  1  0  0  0  0
  2  7  1  0  0  0  0
  2 22  1  0  0  0  0
  3 18  1  0  0  0  0
  3 37  1  0  0  0  0
  4 38  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 39  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 18  2  0  0  0  0
 12 15  1  0  0  0  0
 12 19  2  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 27  1  0  0  0  0
 15 17  2  0  0  0  0
 15 28  1  0  0  0  0
 16 20  2  0  0  0  0
 16 24  1  0  0  0  0
 17 30  1  0  0  0  0
 18 23  1  0  0  0  0
 19 22  1  0  0  0  0
 19 31  1  0  0  0  0
 20 21  1  0  0  0  0
 20 32  1  0  0  0  0
 21 25  2  0  0  0  0
 22 23  2  0  0  0  0
 23 33  1  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>
23524189

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
555

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6OABgAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAADBVAAAHgQQDAAADAyB2AAwx8LAAoKAAiRCQHDCAEAhIgAIiBgGbIgIJmLCkZOEcAxk0BHI2AewwLAOmAABxCAYAAAwAAOIQDAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[[8-hydroxy-6-(trioxidanylsulfanyl)-2-naphthyl]amino]benzenesulfonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-[[8-hydroxy-6-(trioxidanylthio)-2-naphthalenyl]amino]benzenesulfonic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[[8-hydroxy-6-(trioxidanylsulfanyl)naphthalen-2-yl]amino]benzenesulfonic acid

> <PUBCHEM_IUPAC_NAME>
3-[[8-hydroxy-6-(trioxidanylsulfanyl)naphthalen-2-yl]amino]benzenesulfonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[[8-oxidanyl-6-(trioxidanylsulfanyl)naphthalen-2-yl]amino]benzenesulfonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[[8-hydroxy-6-(trioxidanylthio)-2-naphthyl]amino]besylic acid

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

> <PUBCHEM_IUPAC_INCHIKEY>
POHWOSSLABCOSX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <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)SOOO)O

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

> <PUBCHEM_CACTVS_TPSA>
159

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

$$$$