526618
 OpenBabel05082101102D

 16 16  0  0  0  0  0  0  0  0999 V2000
    2.6723    0.7172    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -1.6307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -1.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601   -0.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601   -0.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -1.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6245    0.4097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084   -0.7623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -1.5435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916   -1.9416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1588   -1.2345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6454    1.3785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3312    2.1971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5126    1.8829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
526618

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
74.9

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgIABAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAABgAAAGgQAAAAACASg0AKyBYAABEiIAKhSgAACCAAkKBAIiBsGCMgMJjKkNBqCGSCkwBEIqYaIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-methyl-3-methylsulfanyl-furan

>  <PUBCHEM_IUPAC_CAS_NAME>
2-methyl-3-(methylthio)furan

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-methyl-3-methylsulfanylfuran

>  <PUBCHEM_IUPAC_NAME>
2-methyl-3-methylsulfanylfuran

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methyl-3-methylsulfanyl-furan

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methyl-3-(methylthio)furan

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H8OS/c1-5-6(8-2)3-4-7-5/h3-4H,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
OQVAOEIMSKZGAL-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.9

>  <PUBCHEM_EXACT_MASS>
128.029586

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H8OS

>  <PUBCHEM_MOLECULAR_WEIGHT>
128.19

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=CO1)SC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=CO1)SC

>  <PUBCHEM_CACTVS_TPSA>
38.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
128.029586

>  <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  7  8
3  4  8
4  5  8
5  7  8

$$$$
