12980878
 OpenBabel05082101102D

 24 24  0  0  1  0  0  0  0  0999 V2000
    3.7320    0.2694    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320   -2.2694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7694    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320   -0.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9230   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921   -1.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320   -2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.8064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.0406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.2675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3334   -1.1268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.8064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.7325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6837   -1.5990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0818   -0.8178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3005   -0.4197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8676   -2.7710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3  7  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12980878

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
170

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMABAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAABgAAAGgQAAAAACASk0AKyBYAABEiIAKhSgAACCAAkKBAIiBsGCMgMJjKkNBqCGSCkwBEoqYaIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[(2-methyl-3-furyl)sulfanyl]butan-2-one

>  <PUBCHEM_IUPAC_CAS_NAME>
3-[(2-methyl-3-furanyl)thio]-2-butanone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
3-(2-methylfuran-3-yl)sulfanylbutan-2-one

>  <PUBCHEM_IUPAC_NAME>
3-(2-methylfuran-3-yl)sulfanylbutan-2-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(2-methylfuran-3-yl)sulfanylbutan-2-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[(2-methyl-3-furyl)thio]butan-2-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H12O2S/c1-6(10)8(3)12-9-4-5-11-7(9)2/h4-5,8H,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
AOEYNSLUBHRZPA-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.1

>  <PUBCHEM_EXACT_MASS>
184.055801

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H12O2S

>  <PUBCHEM_MOLECULAR_WEIGHT>
184.26

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

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

>  <PUBCHEM_CACTVS_TPSA>
55.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
184.055801

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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  12  8
2  8  8
4  6  3
5  8  8
5  9  8
9  12  8

$$$$
