1068
 OpenBabel05082101102D

  9  8  0  0  0  0  0  0  0  0999 V2000
    2.8660   -0.2500    0.0000 S   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
    2.0000    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220    0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.7869    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
    1.6900   -0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1068

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
2.8

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAQAAAAAAAAAAACCAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
methylsulfanylmethane

>  <PUBCHEM_IUPAC_CAS_NAME>
(methylthio)methane

>  <PUBCHEM_IUPAC_NAME_MARKUP>
methylsulfanylmethane

>  <PUBCHEM_IUPAC_NAME>
methylsulfanylmethane

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methylsulfanylmethane

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(methylthio)methane

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C2H6S/c1-3-2/h1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
QMMFVYPAHWMCMS-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
0.9

>  <PUBCHEM_EXACT_MASS>
62.019021

>  <PUBCHEM_MOLECULAR_FORMULA>
C2H6S

>  <PUBCHEM_MOLECULAR_WEIGHT>
62.14

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CSC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CSC

>  <PUBCHEM_CACTVS_TPSA>
25.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
62.019021

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
3

>  <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

$$$$
