61945
 OpenBabel05082101102D

 17 17  0  0  0  0  0  0  0  0999 V2000
    2.5369   -1.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 17  1  0  0  0  0
  2  5  2  0  0  0  0
  2  8  1  0  0  0  0
  3  7  2  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61945

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
77.5

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjAABAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHAQAAAAACAjFVgSsgBIIEASgARRnRAAAgCQxEiAIUAA4cAgAYEBAgQAUAAAAAADAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-pyrazin-2-ylethanethiol

>  <PUBCHEM_IUPAC_CAS_NAME>
2-(2-pyrazinyl)ethanethiol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-pyrazin-2-ylethanethiol

>  <PUBCHEM_IUPAC_NAME>
2-pyrazin-2-ylethanethiol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-pyrazin-2-ylethanethiol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-pyrazin-2-ylethanethiol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H8N2S/c9-4-1-6-5-7-2-3-8-6/h2-3,5,9H,1,4H2

>  <PUBCHEM_IUPAC_INCHIKEY>
QKVWBAMZPUHCMO-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
0.4

>  <PUBCHEM_EXACT_MASS>
140.040819

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H8N2S

>  <PUBCHEM_MOLECULAR_WEIGHT>
140.21

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

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

>  <PUBCHEM_CACTVS_TPSA>
26.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
140.040819

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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  5  8
2  8  8
3  7  8
3  9  8
5  7  8
8  9  8

$$$$
