55511987
  -OEChem-04242411172D

 49 51  0     0  0  0  0  0  0999 V2000
    5.0032   -1.8649    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.7665   -1.5527    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    1.1739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3692    1.1739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7985   -2.2521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0298   -0.3261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0618    0.3733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2633   -0.6048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5266   -1.2740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942   -0.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5032   -0.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431   -0.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0032   -1.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3122   -0.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4154   -2.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5032    0.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0064   -1.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9575   -0.9650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2665   -0.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5755   -0.9650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2665   -0.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7712    2.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2697   -0.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2208   -0.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5298   -1.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5298   -1.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8388   -0.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0342   -0.0574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2546   -0.2231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851   -0.8132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5392   -1.6888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4149   -1.7347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9138   -2.3095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0510   -3.1755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9170   -3.0384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3922    0.0016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9021    0.4877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2478    2.0663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8492    2.7565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6309    0.4877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6555   -1.8804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0812    3.2109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2342    2.9839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4612    2.1370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1654   -2.3665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8942   -2.3665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4285   -0.7223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 19  1  0  0  0  0
  2 21  1  0  0  0  0
  3 17  1  0  0  0  0
  3 22  1  0  0  0  0
  4 17  2  0  0  0  0
  5 18  2  0  0  0  0
  6 26  1  0  0  0  0
  6 29  1  0  0  0  0
  7 25  2  0  0  0  0
  8 14  1  0  0  0  0
  8 18  1  0  0  0  0
  8 38  1  0  0  0  0
  9 21  1  0  0  0  0
  9 25  1  0  0  0  0
  9 43  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  2  0  0  0  0
 11 17  1  0  0  0  0
 12 15  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 16  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 23  1  0  0  0  0
 20 39  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 47  1  0  0  0  0
 28 29  2  0  0  0  0
 28 48  1  0  0  0  0
 29 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55511987

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
620

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABgAAAAAAAAAAAAAAAAASJEgAAAAAAAAAAAAAAB+AAAHgQQAAAADASh2AIyjYLABEiMAqnS2AKDCIBlKhlIiBnGbMgOJjrktb+HGajm1BH46caYFwIOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 4-ethyl-2-[[5-(furan-2-carbonylamino)thiophene-2-carbonyl]amino]-5-methyl-thiophene-3-carboxylate

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 4-ethyl-2-[[5-(furan-2-carbonylamino)thiophene-2-carbonyl]amino]-5-methylthiophene-3-carboxylate

> <PUBCHEM_IUPAC_NAME>
ethyl 4-ethyl-2-[[5-(furan-2-carbonylamino)thiophene-2-carbonyl]amino]-5-methylthiophene-3-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 4-ethyl-2-[[5-(furan-2-ylcarbonylamino)thiophen-2-yl]carbonylamino]-5-methyl-thiophene-3-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-ethyl-2-[[5-(2-furoylamino)thiophene-2-carbonyl]amino]-5-methyl-thiophene-3-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H20N2O5S2/c1-4-12-11(3)28-19(16(12)20(25)26-5-2)22-18(24)14-8-9-15(29-14)21-17(23)13-7-6-10-27-13/h6-10H,4-5H2,1-3H3,(H,21,23)(H,22,24)

> <PUBCHEM_IUPAC_INCHIKEY>
JPDFFFAEOXHRHG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.3

> <PUBCHEM_EXACT_MASS>
432.08136409

> <PUBCHEM_MOLECULAR_FORMULA>
C20H20N2O5S2

> <PUBCHEM_MOLECULAR_WEIGHT>
432.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=C(SC(=C1C(=O)OCC)NC(=O)C2=CC=C(S2)NC(=O)C3=CC=CO3)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=C(SC(=C1C(=O)OCC)NC(=O)C2=CC=C(S2)NC(=O)C3=CC=CO3)C

> <PUBCHEM_CACTVS_TPSA>
154

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
432.08136409

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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  14  8
10  11  8
10  13  8
11  14  8
19  20  8
2  19  8
2  21  8
20  23  8
21  23  8
26  27  8
27  28  8
28  29  8
6  26  8
6  29  8

$$$$