62182
 OpenBabel05082101102D

 39 39  0  0  1  0  0  0  0  0999 V2000
    5.4641   -0.9806    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641   -3.5194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.4806    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320   -0.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731   -2.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6551   -2.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641   -3.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2242   -2.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.1006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -1.4555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -1.4555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    1.1271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.4368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    1.9118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    2.6020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.0056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.0056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    2.6271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    1.9368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.4436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.2906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.5175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    3.5194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.1394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    3.5194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0654   -2.3768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5997   -4.0210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4158   -2.8490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8138   -2.0678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0326   -1.6697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 12  1  0  0  0  0
  2  7  2  0  0  0  0
  3 14  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 18  1  0  0  0  0
  5  9  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 13  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  2  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
62182

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
230

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMABAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAABgAAAGgQAAAAACASk0AKyBYAABEiIAKhSgAACCAAkKBAIiBsGCMgMJjKkNBqCGSCkwBEoqYeIgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[(2-methyl-3-furyl)sulfanyl]nonan-5-one

>  <PUBCHEM_IUPAC_CAS_NAME>
4-[(2-methyl-3-furanyl)thio]-5-nonanone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
4-(2-methylfuran-3-yl)sulfanylnonan-5-one

>  <PUBCHEM_IUPAC_NAME>
4-(2-methylfuran-3-yl)sulfanylnonan-5-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(2-methylfuran-3-yl)sulfanylnonan-5-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[(2-methyl-3-furyl)thio]nonan-5-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H22O2S/c1-4-6-8-12(15)14(7-5-2)17-13-9-10-16-11(13)3/h9-10,14H,4-8H2,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
PEYZZTQOVLTVHN-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
4.3

>  <PUBCHEM_EXACT_MASS>
254.134051

>  <PUBCHEM_MOLECULAR_FORMULA>
C14H22O2S

>  <PUBCHEM_MOLECULAR_WEIGHT>
254.39

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCC(=O)C(CCC)SC1=C(OC=C1)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC(=O)C(CCC)SC1=C(OC=C1)C

>  <PUBCHEM_CACTVS_TPSA>
55.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
254.134051

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <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>
12  14  8
12  15  8
15  16  8
3  14  8
3  16  8
4  5  3

$$$$
