256071
 OpenBabel05082101102D

 15 15  0  0  0  0  0  0  0  0999 V2000
    2.5369   -0.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
256071

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
65.5

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBiAABAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHAQAAAAACAjFVgS8gJIIEASgATRnRACCgCAxAiAI2CA4ZJgIIOLAkZGEIAhggADIyAcQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-pyridylmethanethiol

>  <PUBCHEM_IUPAC_CAS_NAME>
2-pyridinylmethanethiol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
pyridin-2-ylmethanethiol

>  <PUBCHEM_IUPAC_NAME>
pyridin-2-ylmethanethiol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
pyridin-2-ylmethanethiol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-pyridylmethanethiol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H7NS/c8-5-6-3-1-2-4-7-6/h1-4,8H,5H2

>  <PUBCHEM_IUPAC_INCHIKEY>
SJIIDWBFRZACDQ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
1

>  <PUBCHEM_EXACT_MASS>
125.02992

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H7NS

>  <PUBCHEM_MOLECULAR_WEIGHT>
125.19

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=NC(=C1)CS

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=NC(=C1)CS

>  <PUBCHEM_CACTVS_TPSA>
13.9

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
125.02992

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <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>
2  3  8
2  8  8
3  5  8
5  6  8
6  7  8
7  8  8

$$$$
