23663726
  -OEChem-05092409032D

 27 27  0     0  0  0  0  0  0999 V2000
    6.3981   -1.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -0.5000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    9.8622   -1.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.9962    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6626   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8656   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7316   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5287   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  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  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  2  0  0  0  0
 10 20  1  0  0  0  0
 11 17  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 24  1  0  0  0  0
 14 16  1  0  0  0  0
 14 25  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>
23663726

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
253

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMCBAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAACx8AAAHgQAAAAADAiF3gCwyfIIEAioAyTyTACC0CBhCjAImDkwZJgIIOLgkZGEIAhggADoyAcQgIAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
sodium;3-(2-quinolylsulfanyl)propanoate

> <PUBCHEM_IUPAC_CAS_NAME>
sodium;3-(2-quinolinylthio)propanoate

> <PUBCHEM_IUPAC_NAME_MARKUP>
sodium;3-quinolin-2-ylsulfanylpropanoate

> <PUBCHEM_IUPAC_NAME>
sodium;3-quinolin-2-ylsulfanylpropanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sodium;3-quinolin-2-ylsulfanylpropanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sodium;3-(2-quinolylthio)propionate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H11NO2S.Na/c14-12(15)7-8-16-11-6-5-9-3-1-2-4-10(9)13-11;/h1-6H,7-8H2,(H,14,15);/q;+1/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
QGHAZJDXNSDCTG-UHFFFAOYSA-M

> <PUBCHEM_EXACT_MASS>
255.03299402

> <PUBCHEM_MOLECULAR_FORMULA>
C12H10NNaO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
255.27

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C=CC(=N2)SCCC(=O)[O-].[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C=CC(=N2)SCCC(=O)[O-].[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>
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
13  15  8
14  16  8
15  16  8
5  7  8
5  8  8
6  10  8
6  13  8
6  7  8
7  14  8
8  12  8

$$$$