17781175
  -OEChem-05082409182D

 39 41  0     0  0  0  0  0  0999 V2000
    3.4030    1.7384    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3933   -1.2924    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.2616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    2.2384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3895   -2.2924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    0.8724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030    2.6044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3933   -1.2962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3933   -1.2885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6651   -0.2857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    0.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8950   -0.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.2616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8950    1.7731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    1.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331    0.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3972   -0.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5369    1.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2651    0.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4049    1.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2690    1.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8878   -0.9162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.3584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8878    2.3930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3368    1.5713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6628   -0.9057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0012    1.5230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8009   -0.1078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4073    2.3276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8071    1.5122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.9284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9252   -2.6044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  1 16  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  2  0  0  0  0
  2  9  2  0  0  0  0
  2 22  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
  5 39  1  0  0  0  0
 10 13  1  0  0  0  0
 10 20  1  0  0  0  0
 10 31  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 21  2  0  0  0  0
 17 21  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 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 32  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 33  1  0  0  0  0
 24 26  1  0  0  0  0
 24 34  1  0  0  0  0
 25 26  2  0  0  0  0
 25 35  1  0  0  0  0
 26 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17781175

> <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>
AAADccB6OABgAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAADBVAAAHgQQCAAADAyB2AAwx8LAAoKAAiRCQHDCAEAhIgAIiBwGbIgIJmLCkZOEcAhk0BHI2AewwLAOmAABxAAYAQAwAAOIADACAAAAAAAAAA==

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

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
KXEBPTVATPSWMJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
395.01334410

> <PUBCHEM_MOLECULAR_FORMULA>
C16H13NO7S2

> <PUBCHEM_MOLECULAR_WEIGHT>
395.4

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C(=C1)NC2=CC3=C(C=C(C=C3C=C2)S(=O)(=O)O)O)S(=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  21  8
17  21  8
18  19  8
20  22  8
20  23  8
22  24  8
23  25  8
24  26  8
25  26  8

$$$$