888706
  -OEChem-05042400402D

 31 32  0     0  0  0  0  0  0999 V2000
    4.5981   -0.0600    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2 18  1  0  0  0  0
  2 31  1  0  0  0  0
  3 18  2  0  0  0  0
  4 10  1  0  0  0  0
  4 17  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 12  1  0  0  0  0
  8 23  1  0  0  0  0
  9 13  2  0  0  0  0
  9 24  1  0  0  0  0
 10 11  2  0  0  0  0
 11 15  1  0  0  0  0
 11 18  1  0  0  0  0
 12 14  2  0  0  0  0
 12 25  1  0  0  0  0
 13 14  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 16  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  END
> <PUBCHEM_COMPOUND_CID>
888706

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
267

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMABAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHgQACAAADADF2gS8iZIIEgioAjD3TACC0CB1CjAI2DE4bNgIJvrglZGEcYhmwAHo2ceYkYIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(2-phenylethylsulfanyl)pyridine-3-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-(2-phenylethylthio)-3-pyridinecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(2-phenylethylsulfanyl)pyridine-3-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
2-(2-phenylethylsulfanyl)pyridine-3-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(2-phenylethylsulfanyl)pyridine-3-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(phenethylthio)nicotinic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H13NO2S/c16-14(17)12-7-4-9-15-13(12)18-10-8-11-5-2-1-3-6-11/h1-7,9H,8,10H2,(H,16,17)

> <PUBCHEM_IUPAC_INCHIKEY>
UZERZZRWECLIKE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
259.06669983

> <PUBCHEM_MOLECULAR_FORMULA>
C14H13NO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
259.33

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)CCSC2=C(C=CC=N2)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)CCSC2=C(C=CC=N2)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
75.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
259.06669983

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
10  11  8
11  15  8
12  14  8
13  14  8
15  16  8
16  17  8
4  10  8
4  17  8
6  8  8
6  9  8
8  12  8
9  13  8

$$$$