53230316
 OpenBabel05082101102D

 25 26  0  0  0  0  0  0  0  0999 V2000
    3.4901   -0.4568    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5778   -2.8046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    2.8046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8913    0.5613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0778   -1.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7688   -2.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3869   -2.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0778   -1.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8178   -2.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3379   -2.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090    1.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968    0.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    1.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    2.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4423   -0.7642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6262   -1.9362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2281   -2.7174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0094   -3.1155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1463   -3.1155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9276   -2.7174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5295   -1.9362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446    0.7642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2077    2.4084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    2.4084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 12  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  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 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
53230316

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
244

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMABAAAAAAAAAAAAAAAAAASJAAAAAAAAAAAAAAAAB4AAAGgQAAAAADASg2AIyBYAABEiIAqhSgAACCAAkKBAIiBsGCMgMJjasNRqCGWCk4BEoqYeLAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
S-(2,5-dimethyl-3-furyl) furan-3-carbothioate

>  <PUBCHEM_IUPAC_CAS_NAME>
3-furancarbothioic acid S-(2,5-dimethyl-3-furanyl) ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
<I>S</I>-(2,5-dimethylfuran-3-yl) furan-3-carbothioate

>  <PUBCHEM_IUPAC_NAME>
S-(2,5-dimethylfuran-3-yl) furan-3-carbothioate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
S-(2,5-dimethylfuran-3-yl) furan-3-carbothioate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
furan-3-carbothioic acid S-(2,5-dimethyl-3-furyl) ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H10O3S/c1-7-5-10(8(2)14-7)15-11(12)9-3-4-13-6-9/h3-6H,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
QVKDTUVQQAKGEO-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.8

>  <PUBCHEM_EXACT_MASS>
222.035065

>  <PUBCHEM_MOLECULAR_FORMULA>
C11H10O3S

>  <PUBCHEM_MOLECULAR_WEIGHT>
222.26

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=C(O1)C)SC(=O)C2=COC=C2

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=C(O1)C)SC(=O)C2=COC=C2

>  <PUBCHEM_CACTVS_TPSA>
68.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
222.035065

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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>
11  13  8
11  14  8
13  15  8
2  6  8
2  7  8
3  14  8
3  15  8
5  6  8
5  8  8
7  8  8

$$$$
