2561414
  -OEChem-05132423062D

 32 35  0     0  0  0  0  0  0999 V2000
    3.7440   -0.3765    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3896    0.0303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9339   -0.1650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9339   -1.7745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5236   -1.4697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9078    1.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1030    0.5759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5749    1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0749    0.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5530    1.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6575    0.0303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5236   -0.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2556   -0.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9877   -0.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9877   -1.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1216    0.0303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2556   -1.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1216   -1.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5175   -0.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8082    2.1542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3935    1.4359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4086    2.3352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5970    2.5062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4830    0.5768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0370   -0.0406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0138    1.4397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1216    0.6503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7187   -1.7797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1216   -2.5897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9784   -1.3844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9784   -0.5550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 15  1  0  0  0  0
  3 20  1  0  0  0  0
  4 16  1  0  0  0  0
  4 20  1  0  0  0  0
  5 13  2  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
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 28  1  0  0  0  0
 18 19  2  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2561414

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
388

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOABAAAAAAAAAAAAAAAAAAaJEAAAwAAAAAAASAEgBwAAAGgQAAAAADASA2AMwD4AABAiMAiDSCAADCIAkKBBIiBkGiMgdJzKkNRqiOyKlwBUuqYfI6KyOAQAACAAAQAACAAAQAACAAAAAAgAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,3-benzodioxol-5-yl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylic acid 1,3-benzodioxol-5-yl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
1,3-benzodioxol-5-yl 5,6-dihydro-4<I>H</I>-cyclopenta[b]thiophene-2-carboxylate

> <PUBCHEM_IUPAC_NAME>
1,3-benzodioxol-5-yl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,3-benzodioxol-5-yl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylic acid 1,3-benzodioxol-5-yl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H12O4S/c16-15(14-6-9-2-1-3-13(9)20-14)19-10-4-5-11-12(7-10)18-8-17-11/h4-7H,1-3,8H2

> <PUBCHEM_IUPAC_INCHIKEY>
MNCNCHAFAWQBGS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
288.04563003

> <PUBCHEM_MOLECULAR_FORMULA>
C15H12O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
288.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC2=C(C1)SC(=C2)C(=O)OC3=CC4=C(C=C3)OCO4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC2=C(C1)SC(=C2)C(=O)OC3=CC4=C(C=C3)OCO4

> <PUBCHEM_CACTVS_TPSA>
73

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
288.04563003

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
1  10  8
1  12  8
11  12  8
14  17  8
14  18  8
15  16  8
15  17  8
16  19  8
18  19  8
9  10  8
9  11  8

$$$$