19890180
  -OEChem-05112419562D

 39 41  0     0  0  0  0  0  0999 V2000
    3.4030    1.2220    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1369    1.1845    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.7780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.7220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    0.3560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030    2.0880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0049    1.6811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6336    0.3165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6403    2.0524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6651   -0.8022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -0.2988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8950   -0.8127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8950    1.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    0.7428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331   -0.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5369    0.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3972   -0.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2690    0.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4049    1.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2651   -0.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8878   -1.4326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.8420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8878    1.8766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3368    1.0549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6628   -1.4222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0012    1.0066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3948   -1.4288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4073    1.8111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8009   -0.6242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5406    1.3691    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 15  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 24  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 16  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 20  2  0  0  0  0
 16 28  1  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 23  1  0  0  0  0
 22 25  1  0  0  0  0
 22 33  1  0  0  0  0
 23 26  2  0  0  0  0
 23 34  1  0  0  0  0
 24 25  2  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>
19890180

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
689

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6OABgAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAADBVAAAHgQQCAAADAyB2AAwx8LAAoKAAiRCQHDCAEAhIgAIiBgGbIgIJmLCkZOEcAhk0BHI2AewwLAOmAQBxAAYAAAwCAOIADAAAAAAAAAAAA==

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

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
FJXDLBKKOLWLDP-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=C1NC2=CC3=C(C=C(C=C3C=C2)S(=O)(=O)O)O)S(=O)(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1NC2=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  16  8
12  18  8
13  14  8
13  19  8
15  16  8
15  20  8
17  20  8
18  19  8
21  22  8
21  23  8
22  25  8
23  26  8
24  25  8
24  26  8

$$$$