62145
 OpenBabel05082101102D

 14 14  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
    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
    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
    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  5  1  0  0  0  0
  1 14  1  0  0  0  0
  2  4  2  0  0  0  0
  2  7  1  0  0  0  0
  3  6  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
62145

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
67.4

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBjAABAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHAQAAAAACAjFVgSsgBIIEASgARRnRAAAgCQREiAIUAA4cAAAQEBAAQAUAAAAAADAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
pyrazin-2-ylmethanethiol

>  <PUBCHEM_IUPAC_CAS_NAME>
2-pyrazinylmethanethiol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
pyrazin-2-ylmethanethiol

>  <PUBCHEM_IUPAC_NAME>
pyrazin-2-ylmethanethiol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
pyrazin-2-ylmethanethiol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
pyrazin-2-ylmethanethiol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H6N2S/c8-4-5-3-6-1-2-7-5/h1-3,8H,4H2

>  <PUBCHEM_IUPAC_INCHIKEY>
VQFGDOHENLRPFB-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
0

>  <PUBCHEM_EXACT_MASS>
126.025169

>  <PUBCHEM_MOLECULAR_FORMULA>
C5H6N2S

>  <PUBCHEM_MOLECULAR_WEIGHT>
126.18

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CN=C(C=N1)CS

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CN=C(C=N1)CS

>  <PUBCHEM_CACTVS_TPSA>
26.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
126.025169

>  <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  4  8
2  7  8
3  6  8
3  8  8
4  6  8
7  8  8

$$$$
