43579
 OpenBabel05082101102D

 23 23  0  0  0  0  0  0  0  0999 V2000
    3.0790    0.3649    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6723   -0.5486    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -2.8965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8980    2.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4912    1.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601   -1.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3102    2.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -2.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601   -1.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -2.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120    1.7408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3287    2.5335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9772    1.5206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0606    0.7279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8118    3.2609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9458    3.3981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8086    2.5321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6245   -0.8561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084   -2.0281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -2.8093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916   -3.2074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1588   -2.5003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
43579

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
108

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwIABgAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAABgAAAGgQAAAAACASk0AKyBYAABECIAKhSgAAGCAAkIAAIiBsGCMgMJjKENBqCGSCkwBEIqYaIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-methyl-3-(propyldisulfanyl)furan

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

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-methyl-3-(propyldisulfanyl)furan

>  <PUBCHEM_IUPAC_NAME>
2-methyl-3-(propyldisulfanyl)furan

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methyl-3-(propyldisulfanyl)furan

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

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H12OS2/c1-3-6-10-11-8-4-5-9-7(8)2/h4-5H,3,6H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
YFPPCUTVJGGSQC-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.8

>  <PUBCHEM_EXACT_MASS>
188.032957

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H12OS2

>  <PUBCHEM_MOLECULAR_WEIGHT>
188.3

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCSSC1=C(OC=C1)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCSSC1=C(OC=C1)C

>  <PUBCHEM_CACTVS_TPSA>
63.7

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
188.032957

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
3  11  8
3  8  8
6  8  8
6  9  8
9  11  8

$$$$
