61282
 OpenBabel05082101102D

 22 22  0  0  0  0  0  0  0  0999 V2000
    4.7770   -0.4755    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    0.2239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7281   -0.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691    0.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9360   -1.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4712   -0.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    0.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090    1.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    1.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3177   -0.9761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1887    0.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6554    1.1166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3295   -1.8916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0649   -2.3691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5424   -1.6338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8861   -0.5762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9320    0.2994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0563    0.3453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6734    2.2643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446    2.2643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 11  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
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  2  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61282

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
93.3

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwIABAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAABgAAAGgQAAAAACASk0AKyBIAABEiIAKhSgAACCAAkIBAIiAEGCMgMJjKkNRqCGSCkwBEoqYaIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(isopropylsulfanylmethyl)furan

>  <PUBCHEM_IUPAC_CAS_NAME>
2-[(propan-2-ylthio)methyl]furan

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-(propan-2-ylsulfanylmethyl)furan

>  <PUBCHEM_IUPAC_NAME>
2-(propan-2-ylsulfanylmethyl)furan

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(propan-2-ylsulfanylmethyl)furan

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(isopropylthio)methyl]furan

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H12OS/c1-7(2)10-6-8-4-3-5-9-8/h3-5,7H,6H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
WCHRNAKORAINOJ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
2.4

>  <PUBCHEM_EXACT_MASS>
156.060886

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H12OS

>  <PUBCHEM_MOLECULAR_WEIGHT>
156.25

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)SCC1=CC=CO1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)SCC1=CC=CO1

>  <PUBCHEM_CACTVS_TPSA>
38.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
156.060886

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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  10  8
2  7  8
7  8  8
8  9  8
9  10  8

$$$$
