12940701
  -OEChem-05102404452D

 52 55  0     1  0  0  0  0  0999 V2000
   12.2842    3.3599    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8970    0.5932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2983   -0.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5630    1.5999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8366    0.5468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5839    2.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3929    1.7044    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4793    1.2977    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1716    3.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5894    2.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3874    1.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8916    0.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9752    2.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6662    3.3599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9752    2.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4752    3.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3092   -0.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -0.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6456   -0.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8147    0.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4899    1.0920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8695    0.8158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6732    2.7368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5361    3.6028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6701    3.4656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6542    3.0133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9727    2.4615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5245    1.7801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6396    1.0335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3562    3.8969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0998    3.1078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8901    4.4085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0603    4.4085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1384   -0.8118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8665   -0.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7745   -1.4609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0669    1.3211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -0.3651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -1.0554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.1377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.1377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.7577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.7577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.5677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2 12  1  0  0  0  0
  2 17  1  0  0  0  0
  3 12  2  0  0  0  0
  4 15  2  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  1  0  0  0
  7 29  1  0  0  0  0
  8 12  1  1  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 13  2  0  0  0  0
 11 37  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 18  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 48  1  0  0  0  0
 25 27  2  0  0  0  0
 25 49  1  0  0  0  0
 26 28  2  0  0  0  0
 26 50  1  0  0  0  0
 27 28  1  0  0  0  0
 27 51  1  0  0  0  0
 28 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12940701

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
635

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OABAAAAAAAAAAAAAGAAAASJAAAAwAAAAAAAAAAABwAAAGgQAAAAADwSk2AKyDIAABEiIAqjSiAACCAAkIBAIiAEGCMgMJzakNRqCOSCl4BEoqYfKyOCPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5-benzyl-3-furyl)methyl (1R,3S)-2,2-dimethyl-3-[(E)-(2-oxotetrahydrothiophen-3-ylidene)methyl]cyclopropanecarboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
(1R,3S)-2,2-dimethyl-3-[(E)-(2-oxo-3-thiolanylidene)methyl]-1-cyclopropanecarboxylic acid [5-(phenylmethyl)-3-furanyl]methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
(5-benzylfuran-3-yl)methyl (1<I>R</I>,3<I>S</I>)-2,2-dimethyl-3-[(<I>E</I>)-(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylate

> <PUBCHEM_IUPAC_NAME>
(5-benzylfuran-3-yl)methyl (1R,3S)-2,2-dimethyl-3-[(E)-(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[5-(phenylmethyl)furan-3-yl]methyl (1R,3S)-2,2-dimethyl-3-[(E)-(2-oxidanylidenethiolan-3-ylidene)methyl]cyclopropane-1-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,3S)-3-[(E)-(2-ketotetrahydrothiophen-3-ylidene)methyl]-2,2-dimethyl-cyclopropanecarboxylic acid (5-benzyl-3-furyl)methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H24O4S/c1-23(2)19(12-17-8-9-28-22(17)25)20(23)21(24)27-14-16-11-18(26-13-16)10-15-6-4-3-5-7-15/h3-7,11-13,19-20H,8-10,14H2,1-2H3/b17-12+/t19-,20-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
UGWALRUNBSBTGI-ZKMZRDRYSA-N

> <PUBCHEM_XLOGP3>
5.4

> <PUBCHEM_EXACT_MASS>
396.13953042

> <PUBCHEM_MOLECULAR_FORMULA>
C23H24O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
396.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C(C1C(=O)OCC2=COC(=C2)CC3=CC=CC=C3)C=C4CCSC4=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1([C@H]([C@H]1C(=O)OCC2=COC(=C2)CC3=CC=CC=C3)/C=C/4\CCSC4=O)C

> <PUBCHEM_CACTVS_TPSA>
81.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
396.13953042

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
18  19  8
18  20  8
19  21  8
23  24  8
23  25  8
24  26  8
25  27  8
26  28  8
27  28  8
5  20  8
5  21  8
7  11  5
8  12  5

$$$$