57180640
  -OEChem-04232407132D

 17 17  0     1  0  0  0  0  0999 V2000
    2.8660   -1.9050    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320   -1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.9050    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  2  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  CHG  1   3  -1
M  END
> <PUBCHEM_COMPOUND_CID>
57180640

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
139

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBiMABAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQAAAACAyBkAAwxoBAAACAACRCQCCCAAAgIgAIiAAGbIgIJiKAkZOAMABk0BEIyAewQAAAAEAAAAAAAAAAgAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4-aminophenyl) sulfite

> <PUBCHEM_IUPAC_CAS_NAME>
(4-aminophenyl) sulfite

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4-aminophenyl) sulfite

> <PUBCHEM_IUPAC_NAME>
(4-aminophenyl) sulfite

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4-aminophenyl) sulfite

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4-aminophenyl) sulfite

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)10-11(8)9/h1-4H,7H2,(H,8,9)/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
BKLRTMUUHACFPD-UHFFFAOYSA-M

> <PUBCHEM_XLOGP3_AA>
0.2

> <PUBCHEM_EXACT_MASS>
172.00683923

> <PUBCHEM_MOLECULAR_FORMULA>
C6H6NO3S-

> <PUBCHEM_MOLECULAR_WEIGHT>
172.18

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1N)OS(=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1N)OS(=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
94.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
172.00683923

> <PUBCHEM_TOTAL_CHARGE>
-1

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
6  8  8
6  9  8
7  10  8
7  11  8
8  10  8
9  11  8

$$$$