466102
  -OEChem-05102423402D

 30 30  0     0  0  0  0  0  0999 V2000
    6.2089    4.6200    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    5.6200    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.2089    4.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2089    4.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    1.8100    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.2089    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3429    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3429    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6118    3.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    3.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6118    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5889    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8289    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  6  1  0  0  0  0
  5 13  2  0  0  0  0
  5 14  1  0  0  0  0
  5 25  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
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  2  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 13 26  1  0  0  0  0
 14 16  2  0  0  0  0
 14 27  1  0  0  0  0
 15 17  2  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
M  CHG  2   2  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
466102

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
224

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMABAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHAQQAAAADADBWgQ+gZLJkAKgAjBnRHDCgGAxAiAI2bg4ZJgIIOLAkZGEIAhgkADIyAcQgAAOEAAAAAAAAAAgAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-methylbenzenesulfonate;pyridin-1-ium

> <PUBCHEM_IUPAC_CAS_NAME>
4-methylbenzenesulfonate;pyridin-1-ium

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-methylbenzenesulfonate;pyridin-1-ium

> <PUBCHEM_IUPAC_NAME>
4-methylbenzenesulfonate;pyridin-1-ium

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-methylbenzenesulfonate;pyridin-1-ium

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
pyridin-1-ium;tosylate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H8O3S.C5H5N/c1-6-2-4-7(5-3-6)11(8,9)10;1-2-4-6-5-3-1/h2-5H,1H3,(H,8,9,10);1-5H

> <PUBCHEM_IUPAC_INCHIKEY>
ZDYVRSLAEXCVBX-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
251.06161445

> <PUBCHEM_MOLECULAR_FORMULA>
C12H13NO3S

> <PUBCHEM_MOLECULAR_WEIGHT>
251.30

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)S(=O)(=O)[O-].C1=CC=[NH+]C=C1

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)S(=O)(=O)[O-].C1=CC=[NH+]C=C1

> <PUBCHEM_CACTVS_TPSA>
79.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
251.06161445

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  15  8
14  16  8
15  17  8
16  17  8
5  13  8
5  14  8
6  8  8
6  9  8
7  10  8
7  11  8
8  10  8
9  11  8

$$$$