70702450
  -OEChem-04262417152D

 33 34  0     0  0  0  0  0  0999 V2000
    5.4641    0.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728   -1.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742   -0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4422   -2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6822   -2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  9  2  0  0  0  0
  3  6  1  0  0  0  0
  3 17  2  0  0  0  0
  4  7  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
 10 14  2  0  0  0  0
 10 23  1  0  0  0  0
 11 15  1  0  0  0  0
 11 24  1  0  0  0  0
 12 16  2  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 17  1  0  0  0  0
 14 29  1  0  0  0  0
 15 18  2  0  0  0  0
 15 30  1  0  0  0  0
 16 18  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70702450

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
263

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByIABAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHgQAAAAADAzF3gS+gZIIEAioA7R3RACCgCA3CjAI2D24ZNgIIPLglbGEIQhggADoyQcYiIAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(3-benzylsulfanyl-2-pyridyl)propan-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
1-[3-(phenylmethylthio)-2-pyridinyl]-1-propanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(3-benzylsulfanylpyridin-2-yl)propan-1-one

> <PUBCHEM_IUPAC_NAME>
1-(3-benzylsulfanylpyridin-2-yl)propan-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[3-(phenylmethylsulfanyl)pyridin-2-yl]propan-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[3-(benzylthio)-2-pyridyl]propan-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H15NOS/c1-2-13(17)15-14(9-6-10-16-15)18-11-12-7-4-3-5-8-12/h3-10H,2,11H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
XALYCQYQXYQSLX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
257.08743528

> <PUBCHEM_MOLECULAR_FORMULA>
C15H15NOS

> <PUBCHEM_MOLECULAR_WEIGHT>
257.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(=O)C1=C(C=CC=N1)SCC2=CC=CC=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(=O)C1=C(C=CC=N1)SCC2=CC=CC=C2

> <PUBCHEM_CACTVS_TPSA>
55.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
257.08743528

> <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  14  8
11  15  8
12  16  8
14  17  8
15  18  8
16  18  8
3  17  8
3  6  8
5  10  8
5  6  8
7  11  8
7  12  8

$$$$