1332849
  -OEChem-05221306252D

 39 40  0     0  0  0  0  0  0999 V2000
    8.2665   -1.8649    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4712   -2.2521    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6325    1.1739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9005    1.1739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090   -0.3740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7770   -2.6122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0064   -0.6048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3122   -0.9650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5755   -0.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7665   -0.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2665   -1.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9575   -0.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5266   -0.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8543   -2.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7665    0.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2633   -1.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6325    2.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -1.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4986    2.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180   -1.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -1.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090   -0.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7182   -1.1945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1162   -0.4132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3350   -0.0152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3527   -3.0384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2187   -3.1755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3559   -2.3095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8775    0.0016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4205    2.7565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0220    2.0663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1833   -0.3585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8086    2.1370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0355    2.9839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1886    3.2109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -2.5328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -1.5167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446    0.1276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 16  2  0  0  0  0
  3 15  1  0  0  0  0
  3 17  1  0  0  0  0
  4 15  2  0  0  0  0
  5 20  1  0  0  0  0
  5 23  1  0  0  0  0
  6 18  2  0  0  0  0
  7 12  1  0  0  0  0
  7 16  1  0  0  0  0
  7 30  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 12  2  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 17 19  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 20  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 37  1  0  0  0  0
 22 23  2  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1332849

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
474

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzOABgAAAAAAAAAAAAAAAAASJAAAAAAAAAAAAAAAAB4AAAHgQQAAAADASh2AIzjYLABEiMAqnS2AKDCIBlKBkIiBHGTMiOJjrktb+HGajuwRN46eaYFwIOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 2-(furan-2-carbonylcarbamothioylamino)-4,5-dimethyl-thiophene-3-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[[[2-furanyl(oxo)methyl]amino]-sulfanylidenemethyl]amino]-4,5-dimethyl-3-thiophenecarboxylic acid ethyl ester

> <PUBCHEM_IUPAC_NAME>
ethyl 2-(furan-2-carbonylcarbamothioylamino)-4,5-dimethylthiophene-3-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 2-(furan-2-ylcarbonylcarbamothioylamino)-4,5-dimethyl-thiophene-3-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(2-furoylthiocarbamoylamino)-4,5-dimethyl-thiophene-3-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H16N2O4S2/c1-4-20-14(19)11-8(2)9(3)23-13(11)17-15(22)16-12(18)10-6-5-7-21-10/h5-7H,4H2,1-3H3,(H2,16,17,18,22)

> <PUBCHEM_IUPAC_INCHIKEY>
PESWOXVERZEPFB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
352.055149

> <PUBCHEM_MOLECULAR_FORMULA>
C15H16N2O4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
352.42854

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1=C(SC(=C1C)C)NC(=S)NC(=O)C2=CC=CO2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1=C(SC(=C1C)C)NC(=S)NC(=O)C2=CC=CO2

> <PUBCHEM_CACTVS_TPSA>
141

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
352.055149

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
11

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  11  8
1  12  8
10  12  8
20  21  8
21  22  8
22  23  8
5  20  8
5  23  8
9  10  8
9  11  8

$$$$