43328025
  -OEChem-05032416522D

 33 35  0     0  0  0  0  0  0999 V2000
    4.4809   -1.4894    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1208    1.8228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1565   -2.3554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7680    1.2876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0687   -2.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0687   -0.6804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5836    0.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5298   -0.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5836   -1.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5298   -1.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4809    0.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0687   -0.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7899    1.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5687   -1.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5687   -1.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1565   -0.7374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1075   -1.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8474    0.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1075   -2.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8346    0.6912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0462    0.4335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391   -0.2657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391   -1.0951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0462   -1.7944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8346   -2.0520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3787   -0.1435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3124    2.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6091   -0.6820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4371    0.4052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6558    0.8033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.0220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6091   -2.4109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  2 28  1  0  0  0  0
  3 16  1  0  0  0  0
  3 20  1  0  0  0  0
  4 14  2  0  0  0  0
  5 15  2  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 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  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
43328025

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
416

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByOABAAAAAAAAAAAAAAAAAAaJEAAAAAAAAAAASAAAB4AAAHgQQCAAADASh2AIyjYLABkiMAqnS2AKDCIBlKBkIiBHGTMgOJjrktb+HWajmxBH4+ceY32KOgAAAAAAAAAAAAAAAAAAAAAAAAgAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(3-methylfuran-2-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[(3-methyl-2-furanyl)-oxomethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(3-methylfuran-2-carbonyl)amino]-5,6-dihydro-4<I>H</I>-cyclopenta[b]thiophene-3-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
2-[(3-methylfuran-2-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(3-methylfuran-2-yl)carbonylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(3-methyl-2-furoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H13NO4S/c1-7-5-6-19-11(7)12(16)15-13-10(14(17)18)8-3-2-4-9(8)20-13/h5-6H,2-4H2,1H3,(H,15,16)(H,17,18)

> <PUBCHEM_IUPAC_INCHIKEY>
UWAQXYNXZACEDU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
291.05652907

> <PUBCHEM_MOLECULAR_FORMULA>
C14H13NO4S

> <PUBCHEM_MOLECULAR_WEIGHT>
291.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(OC=C1)C(=O)NC2=C(C3=C(S2)CCC3)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(OC=C1)C(=O)NC2=C(C3=C(S2)CCC3)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
108

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
291.05652907

> <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  11  8
1  13  8
12  13  8
16  17  8
17  18  8
18  20  8
3  16  8
3  20  8
9  11  8
9  12  8

$$$$