23665756
  -OEChem-04262417282D

 24 24  0     0  0  0  0  0  0999 V2000
    3.7320   -0.0173    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0173    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0173    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920    0.9480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920    3.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.4619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.6027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.1727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4848    3.6373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.7927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9338    2.8156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    0.0653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.6250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9338    1.1498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 14  1  0  0  0  0
  3 16  1  0  0  0  0
  4 16  2  0  0  0  0
  5  6  1  0  0  0  0
  5 15  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  2  0  0  0  0
  9 12  2  0  0  0  0
  9 17  1  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  2  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 15  1  0  0  0  0
 13 21  1  0  0  0  0
 14 16  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
M  CHG  2   2   1   3  -1
M  END
> <PUBCHEM_COMPOUND_CID>
23665756

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
240

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMCBAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAACx8AAAHgQAAAAADAjF3gS8yfIIEAioAzT3TACCgCAxCjAI2Dw4ZJgIIOLgkZGEIAhggADoyAcQgIAOAAAAgAACAQAAAAEAAAQCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
sodium;2-(8-quinolylsulfanyl)acetate

> <PUBCHEM_IUPAC_CAS_NAME>
sodium;2-(8-quinolinylthio)acetate

> <PUBCHEM_IUPAC_NAME_MARKUP>
sodium;2-quinolin-8-ylsulfanylacetate

> <PUBCHEM_IUPAC_NAME>
sodium;2-quinolin-8-ylsulfanylacetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sodium;2-quinolin-8-ylsulfanylethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sodium;2-(8-quinolylthio)acetate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H9NO2S.Na/c13-10(14)7-15-9-5-1-3-8-4-2-6-12-11(8)9;/h1-6H,7H2,(H,13,14);/q;+1/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
BAEXGNJDQFRCIC-UHFFFAOYSA-M

> <PUBCHEM_EXACT_MASS>
241.01734395

> <PUBCHEM_MOLECULAR_FORMULA>
C11H8NNaO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
241.24

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC2=C(C(=C1)SCC(=O)[O-])N=CC=C2.[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC2=C(C(=C1)SCC(=O)[O-])N=CC=C2.[Na+]

> <PUBCHEM_CACTVS_TPSA>
78.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
241.01734395

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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_NONSTANDARDBOND>
2  3  7

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

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

$$$$