23663723
  -OEChem-04262400382D

 27 27  0     1  0  0  0  0  0999 V2000
    6.3981   -0.5173    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -0.5173    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.0173    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.5173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.5173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.0173    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8000   -0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7272    0.2927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690    1.2927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    2.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8841    0.9827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.6027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6441    0.9827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.1720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    1.3156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.3502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  3 17  1  0  0  0  0
  4 17  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  2  0  0  0  0
  7 14  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 13  2  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 15  1  0  0  0  0
 12 21  1  0  0  0  0
 13 16  1  0  0  0  0
 13 25  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 16  2  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
M  CHG  2   2   1   3  -1
M  END
> <PUBCHEM_COMPOUND_CID>
23663723

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
265

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMCBAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAACx8AAAHgQAAAAADAiF3gCyyfIIEAioAyTyTACC0CBhCjAImDkwZJgIIOLgkZGEIAhggADoyAcQgIAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
sodium;2-(2-quinolylsulfanyl)propanoate

> <PUBCHEM_IUPAC_CAS_NAME>
sodium;2-(2-quinolinylthio)propanoate

> <PUBCHEM_IUPAC_NAME_MARKUP>
sodium;2-quinolin-2-ylsulfanylpropanoate

> <PUBCHEM_IUPAC_NAME>
sodium;2-quinolin-2-ylsulfanylpropanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sodium;2-quinolin-2-ylsulfanylpropanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sodium;2-(2-quinolylthio)propionate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H11NO2S.Na/c1-8(12(14)15)16-11-7-6-9-4-2-3-5-10(9)13-11;/h2-8H,1H3,(H,14,15);/q;+1/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
GBXAGRYSAKJSIX-UHFFFAOYSA-M

> <PUBCHEM_EXACT_MASS>
255.03299402

> <PUBCHEM_MOLECULAR_FORMULA>
C12H10NNaO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
255.27

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(=O)[O-])SC1=NC2=CC=CC=C2C=C1.[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C(=O)[O-])SC1=NC2=CC=CC=C2C=C1.[Na+]

> <PUBCHEM_CACTVS_TPSA>
78.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
255.03299402

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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_NONSTANDARDBOND>
2  3  7

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  11  8
12  15  8
13  16  8
15  16  8
5  8  8
5  9  8
6  10  8
6  12  8
6  8  8
7  14  3
8  13  8
9  11  8

$$$$