1550464
  -OEChem-05112406382D

 34 36  0     0  0  0  0  0  0999 V2000
    2.8660    1.2220    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7220    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3660    0.3560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    2.0880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -0.8022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.2988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580   -0.8127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    1.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.7428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000    0.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602   -0.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8680    1.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -0.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7320    0.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3509   -1.4326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.8420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3509    1.8766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998    1.0549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.5880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1258   -1.4222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4643    1.0066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8578   -1.4288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -2.0880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8703    1.8111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2639   -0.6242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2702    0.9957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1 13  1  0  0  0  0
  2 12  1  0  0  0  0
  2 31  1  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  2  0  0  0  0
  8 11  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  2  0  0  0  0
  9 15  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 12 16  1  0  0  0  0
 13 16  2  0  0  0  0
 14 15  2  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 29  1  0  0  0  0
 19 21  2  0  0  0  0
 19 30  1  0  0  0  0
 20 22  2  0  0  0  0
 20 32  1  0  0  0  0
 21 22  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
M  CHG  1   3  -1
M  END
> <PUBCHEM_COMPOUND_CID>
1550464

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
456

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6OABAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAADBVAAAHgQQCAAADAyB2AAwx8LAAgKAAiRCQHDCAEAhIgAIiBgGbIgIJmLCkZOEcAhk0BHI2AewwLAOmAABxAAYAAAwAAOIADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-anilino-4-hydroxy-naphthalene-2-sulfonate

> <PUBCHEM_IUPAC_CAS_NAME>
6-anilino-4-hydroxy-2-naphthalenesulfonate

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-anilino-4-hydroxynaphthalene-2-sulfonate

> <PUBCHEM_IUPAC_NAME>
6-anilino-4-hydroxynaphthalene-2-sulfonate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-oxidanyl-6-phenylazanyl-naphthalene-2-sulfonate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-anilino-4-hydroxy-naphthalene-2-sulfonate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H13NO4S/c18-16-10-14(22(19,20)21)8-11-6-7-13(9-15(11)16)17-12-4-2-1-3-5-12/h1-10,17-18H,(H,19,20,21)/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
QEAYLNJEDDOYNQ-UHFFFAOYSA-M

> <PUBCHEM_XLOGP3>
1.3

> <PUBCHEM_EXACT_MASS>
314.04870404

> <PUBCHEM_MOLECULAR_FORMULA>
C16H12NO4S-

> <PUBCHEM_MOLECULAR_WEIGHT>
314.3

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

> <PUBCHEM_CACTVS_TPSA>
97.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
314.04870404

> <PUBCHEM_TOTAL_CHARGE>
-1

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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  13  8
12  16  8
13  16  8
14  15  8
17  18  8
17  19  8
18  20  8
19  21  8
20  22  8
21  22  8
7  10  8
7  12  8
7  8  8
8  11  8
8  14  8
9  10  8
9  15  8

$$$$