2293437
  -OEChem-05191320342D

 45 46  0     0  0  0  0  0  0999 V2000
    8.2665   -0.5469    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4712   -0.9341    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6325    2.4920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4476   -2.2694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9005    2.4920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8488   -1.2514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090    0.9440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7770   -1.2942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0064    0.7132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3122    0.3531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5755    0.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7665    0.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9575    0.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2665   -0.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5266    0.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7665    1.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8543   -1.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2633    0.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6325    3.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0353   -3.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4986    3.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -0.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6286   -3.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180   -0.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -0.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    0.9440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7182    0.1236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1162    0.9048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3350    1.3029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8775    1.3197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4205    4.0746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0220    3.3843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5493   -3.4251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4660   -2.6324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1833    0.9596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8086    3.4550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0355    4.3020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1886    4.5289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0622   -3.7398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3764   -4.5584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1950   -4.2442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -1.2148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -0.1986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446    1.4456    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 18  2  0  0  0  0
  3 16  1  0  0  0  0
  3 19  1  0  0  0  0
  4 17  1  0  0  0  0
  4 20  1  0  0  0  0
  5 16  2  0  0  0  0
  6 17  2  0  0  0  0
  7 24  1  0  0  0  0
  7 27  1  0  0  0  0
  8 22  2  0  0  0  0
  9 13  1  0  0  0  0
  9 18  1  0  0  0  0
  9 31  1  0  0  0  0
 10 18  1  0  0  0  0
 10 22  1  0  0  0  0
 10 36  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 19 21  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 23  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 24  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 43  1  0  0  0  0
 26 27  2  0  0  0  0
 26 44  1  0  0  0  0
 27 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2293437

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
588

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABgAAAAAAAAAAAAAAAAASJAAAAAAAAAAAAAAAAB4AAAHgQQAAAADASh2AIzjYLABEiMAqnS2AKDCIBlKBkIiBHGTMiOJjrktb+HGajuwRN46eaYNwoOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
diethyl 5-(furan-2-carbonylcarbamothioylamino)-3-methyl-thiophene-2,4-dicarboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
5-[[[[2-furanyl(oxo)methyl]amino]-sulfanylidenemethyl]amino]-3-methylthiophene-2,4-dicarboxylic acid diethyl ester

> <PUBCHEM_IUPAC_NAME>
diethyl 5-(furan-2-carbonylcarbamothioylamino)-3-methylthiophene-2,4-dicarboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
diethyl 5-(furan-2-ylcarbonylcarbamothioylamino)-3-methyl-thiophene-2,4-dicarboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-(2-furoylthiocarbamoylamino)-3-methyl-thiophene-2,4-dicarboxylic acid diethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H18N2O6S2/c1-4-23-15(21)11-9(3)12(16(22)24-5-2)27-14(11)19-17(26)18-13(20)10-7-6-8-25-10/h6-8H,4-5H2,1-3H3,(H2,18,19,20,26)

> <PUBCHEM_IUPAC_INCHIKEY>
MFWSFIUBWNCUPB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
410.060628

> <PUBCHEM_MOLECULAR_FORMULA>
C17H18N2O6S2

> <PUBCHEM_MOLECULAR_WEIGHT>
410.46462

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

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

> <PUBCHEM_CACTVS_TPSA>
167

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
410.060628

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
39

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  13  8
1  14  8
11  12  8
11  14  8
12  13  8
24  25  8
25  26  8
26  27  8
7  24  8
7  27  8

$$$$