445629
 Wcorina  10100417243D 1   1.00000     0.00000 
CORINA evaluation license 3.40 0067  02.08.2006
 28 28  0     1  0  0  0  0  0999 V2000
   -0.3614    1.7970   -0.1345 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0791   -1.1301    0.1484 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8146    3.5371   -0.1616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0302    0.0097   -0.0071 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4760   -0.0773    0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5581   -0.7233   -1.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0978    1.1390    0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6461   -0.5540    1.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3432    2.2746   -0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6220    0.1505    2.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6013    1.2273    0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1665    1.4329    2.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3651   -0.3214    3.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3410    0.3831    4.6789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0844   -0.3172   -2.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3283   -1.7857   -1.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6377   -0.5893   -1.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1070   -1.5305    1.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0035    1.1829   -0.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8939    2.1680    0.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9939    0.3948    0.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4452    2.2561    2.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4521    1.6278    3.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0627    1.3423    1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9301   -1.2404    3.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1250    4.2114   -0.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7760    1.3021    4.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8865    0.0367    5.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  9  1  0  0  0  0
  2  5  2  0  0  0  0
  3  9  1  0  0  0  0
  3 26  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  2  0  0  0  0
  8 18  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  2  0  0  0  0
 13 25  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
445629

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
352

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMABAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAGgQACAAADASAwAACAAAAAgiIAqBSAAAAAAAgIBAICAEAAEgIAAIgAQAAAAAAgAAIgAIAAAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R)-5-hydroxy-2,4-dimethyl-2-[(1E)-2-methylbuta-1,3-dienyl]thiophen-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
(2R)-5-hydroxy-2,4-dimethyl-2-[(1E)-2-methylbuta-1,3-dienyl]-3-thiophenone

> <PUBCHEM_IUPAC_NAME>
(2R)-5-hydroxy-2,4-dimethyl-2-[(1E)-2-methylbuta-1,3-dienyl]thiophen-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R)-2,4-dimethyl-2-[(1E)-2-methylbuta-1,3-dienyl]-5-oxidanyl-thiophen-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R)-5-hydroxy-2,4-dimethyl-2-[(1E)-2-methylbuta-1,3-dienyl]thiophen-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H14O2S/c1-5-7(2)6-11(4)9(12)8(3)10(13)14-11/h5-6,13H,1H2,2-4H3/b7-6+/t11-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HGCGJTZCWZFGBT-XUIVZRPNSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
210.071451

> <PUBCHEM_MOLECULAR_FORMULA>
C11H14O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
210.29266

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(SC(C1=O)(C)C=C(C)C=C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(S[C@](C1=O)(C)/C=C(\C)/C=C)O

> <PUBCHEM_CACTVS_TPSA>
62.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
210.071451

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
4  6  6

$$$$