2819654
  -OEChem-05231309222D

 32 34  0     0  0  0  0  0  0999 V2000
    2.8660   -4.7852    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2852    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    1.3026    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4131    3.9762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    2.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198    3.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    2.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9230    1.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8144    2.9581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4021    3.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9954    4.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0009    4.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -0.2026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.8929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8676    2.7552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3334    1.1110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.9752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.9752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.5952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.5952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0665    2.3917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0188    3.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3598    5.1823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7487    5.3516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 20  2  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 16  2  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 13 15  2  0  0  0  0
 13 26  1  0  0  0  0
 14 17  2  0  0  0  0
 14 27  1  0  0  0  0
 15 17  1  0  0  0  0
 15 28  1  0  0  0  0
 16 18  1  0  0  0  0
 16 29  1  0  0  0  0
 18 19  2  0  0  0  0
 18 30  1  0  0  0  0
 19 20  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2819654

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
294

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6AABkAAAAAAAAAAAAAAAAASAAAAA8QAAAAAAAAAAB8AAAHAYAAAAADArFXiS8gZIIEAikAzRnRACDgaAxDzBI2Dg4ZpgIIOLhk5GEIAhggADoyAcQgIAOBAAAAAAAAAAIAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[5-[(4-chlorophenyl)methylsulfanyl]-2-thienyl]pyridine

> <PUBCHEM_IUPAC_CAS_NAME>
2-[5-[(4-chlorophenyl)methylthio]-2-thiophenyl]pyridine

> <PUBCHEM_IUPAC_NAME>
2-[5-[(4-chlorophenyl)methylsulfanyl]thiophen-2-yl]pyridine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[5-[(4-chlorophenyl)methylsulfanyl]thiophen-2-yl]pyridine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[5-[(4-chlorobenzyl)thio]-2-thienyl]pyridine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H12ClNS2/c17-13-6-4-12(5-7-13)11-19-16-9-8-15(20-16)14-3-1-2-10-18-14/h1-10H,11H2

> <PUBCHEM_IUPAC_INCHIKEY>
WMHCSZMYYUPGOZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.2

> <PUBCHEM_EXACT_MASS>
317.009969

> <PUBCHEM_MOLECULAR_FORMULA>
C16H12ClNS2

> <PUBCHEM_MOLECULAR_WEIGHT>
317.85618

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=NC(=C1)C2=CC=C(S2)SCC3=CC=C(C=C3)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=NC(=C1)C2=CC=C(S2)SCC3=CC=C(C=C3)Cl

> <PUBCHEM_CACTVS_TPSA>
66.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
317.009969

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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
12  14  8
13  15  8
14  17  8
15  17  8
16  18  8
18  19  8
19  20  8
3  7  8
3  8  8
4  20  8
4  9  8
6  12  8
6  13  8
7  10  8
8  11  8
9  16  8

$$$$