1188237
  -OEChem-05142410032D

 40 42  0     0  0  0  0  0  0999 V2000
    4.4809   -1.6087    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0687   -2.5317    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1208    1.7036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7680    1.1683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6565   -3.3407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5687   -3.3978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0687   -0.7997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5687   -1.6657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5836    0.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5298   -0.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5836   -1.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5298   -1.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4809    0.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0687   -0.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7899    0.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5687   -1.6657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4298    2.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7607    3.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0687   -2.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0687   -2.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6565   -1.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6075   -2.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6075   -3.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8346    0.5720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0462    0.3143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391   -0.3849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391   -1.2144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0462   -1.9136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8346   -2.1713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3787   -0.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9772    2.3635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8115    3.1432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8787   -1.1288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2214    3.8126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3458    3.8585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2999    2.9829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4649   -1.1330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1091   -1.6673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1091   -3.3962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
  2 17  2  0  0  0  0
  3 16  1  0  0  0  0
  3 18  1  0  0  0  0
  4 16  2  0  0  0  0
  5 21  1  0  0  0  0
  5 24  1  0  0  0  0
  6 20  2  0  0  0  0
  7 15  1  0  0  0  0
  7 17  1  0  0  0  0
  7 31  1  0  0  0  0
  8 17  1  0  0  0  0
  8 20  1  0  0  0  0
  8 34  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 18 19  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 38  1  0  0  0  0
 23 24  2  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1188237

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
516

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABgAAAAAAAAAAAAAAAAAaJEAAAAAAAAAAASAAAB4AAAHgQQAAAADASh2AIzjYLABEiMAqnS2AKDCIBlKBkIiBHGTMiOJjrktb+HGajuwRN46eeY32KOgAAAAAAAAAAAAAAAAAAAAAAAAgAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 2-(furan-2-carbonylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 2-(furan-2-carbonylcarbamothioylamino)-5,6-dihydro-4<I>H</I>-cyclopenta[b]thiophene-3-carboxylate

> <PUBCHEM_IUPAC_NAME>
ethyl 2-(furan-2-carbonylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 2-(furan-2-ylcarbonylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(2-furoylthiocarbamoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H16N2O4S2/c1-2-21-15(20)12-9-5-3-7-11(9)24-14(12)18-16(23)17-13(19)10-6-4-8-22-10/h4,6,8H,2-3,5,7H2,1H3,(H2,17,18,19,23)

> <PUBCHEM_IUPAC_INCHIKEY>
BNNOKMYWZLAEOZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
364.05514934

> <PUBCHEM_MOLECULAR_FORMULA>
C16H16N2O4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
364.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1=C(SC2=C1CCC2)NC(=S)NC(=O)C3=CC=CO3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1=C(SC2=C1CCC2)NC(=S)NC(=O)C3=CC=CO3

> <PUBCHEM_CACTVS_TPSA>
141

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
364.05514934

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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  13  8
1  15  8
11  13  8
11  14  8
14  15  8
21  22  8
22  23  8
23  24  8
5  21  8
5  24  8

$$$$