70370949
  -OEChem-05102419282D

 33 35  0     1  0  0  0  0  0999 V2000
    2.8660    1.1550    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981   -1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6550    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8660    2.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    1.1792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.6758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    1.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580   -0.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000   -0.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602    1.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8680   -0.8142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    0.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7320   -0.3108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3509    1.8096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3509   -1.4996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998   -0.6779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1258    1.7992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4643   -0.6296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8578    1.8058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8703   -1.4342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2639    1.0012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2702   -0.6188    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 14  1  0  0  0  0
  2 12  1  0  0  0  0
  2 30  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 22  1  0  0  0  0
 10 13  2  0  0  0  0
 10 23  1  0  0  0  0
 11 14  1  0  0  0  0
 11 24  1  0  0  0  0
 12 15  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  2  0  0  0  0
 15 27  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 28  1  0  0  0  0
 18 20  2  0  0  0  0
 18 29  1  0  0  0  0
 19 21  2  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 33  1  0  0  0  0
M  CHG  1   3  -1
M  END
> <PUBCHEM_COMPOUND_CID>
70370949

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
367

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6MABAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAADBVAAAHgQQCAAADAyB2AAwx8LAAgKAAiRCQGDCAEAhIgAIiBgGbIgIJmLCkZOEcAhk0BHI2AeQ0LMOmAABxAAYAAAwAAOIADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-anilino-4-hydroxy-naphthalene-2-sulfinate

> <PUBCHEM_IUPAC_CAS_NAME>
7-anilino-4-hydroxy-2-naphthalenesulfinate

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-anilino-4-hydroxynaphthalene-2-sulfinate

> <PUBCHEM_IUPAC_NAME>
7-anilino-4-hydroxynaphthalene-2-sulfinate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-oxidanyl-7-phenylazanyl-naphthalene-2-sulfinate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-anilino-4-hydroxy-naphthalene-2-sulfinate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H13NO3S/c18-16-10-14(21(19)20)9-11-8-13(6-7-15(11)16)17-12-4-2-1-3-5-12/h1-10,17-18H,(H,19,20)/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
BMGQJDAGAWHKBO-UHFFFAOYSA-M

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
298.05378942

> <PUBCHEM_MOLECULAR_FORMULA>
C16H12NO3S-

> <PUBCHEM_MOLECULAR_WEIGHT>
298.3

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

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

> <PUBCHEM_CACTVS_TPSA>
91.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
298.05378942

> <PUBCHEM_TOTAL_CHARGE>
-1

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
10  13  8
11  14  8
12  15  8
14  15  8
16  17  8
16  18  8
17  19  8
18  20  8
19  21  8
20  21  8
6  11  8
6  7  8
6  9  8
7  10  8
7  12  8
8  13  8
8  9  8

$$$$