2293452
  -OEChem-05052417302D

 49 50  0     0  0  0  0  0  0999 V2000
    4.5823   -0.5469    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3776   -0.9341    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2163    2.4920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013   -2.2694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9483    2.4920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7340   -0.9549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0718   -1.2942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8424    0.7132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5366    0.3531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2733    0.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823    0.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8913    0.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823   -0.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3222    0.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823    1.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945   -1.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5855    0.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2163    3.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8135   -3.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3503    3.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2202   -3.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2797   -0.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2308   -0.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9250   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9739   -0.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2340    0.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2340    0.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5430   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5138    1.3029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7326    0.9048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1306    0.1236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9713    1.3197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8269    3.3843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4283    4.0746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3828   -2.6324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2995   -3.4251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6655    0.9596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6603    4.5289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8133    4.3020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0403    3.4550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6538   -4.2442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4724   -4.5584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7866   -3.7398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3597    0.5994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8450   -1.2826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8696    1.0855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5984    1.0855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1327   -0.5587    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 25  1  0  0  0  0
  7 29  1  0  0  0  0
  8 23  2  0  0  0  0
  9 13  1  0  0  0  0
  9 18  1  0  0  0  0
  9 33  1  0  0  0  0
 10 18  1  0  0  0  0
 10 23  1  0  0  0  0
 10 38  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 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 19 21  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 22  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 24  1  0  0  0  0
 24 26  2  0  0  0  0
 24 45  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 46  1  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>
2293452

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
657

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABgAAAAAAAAAAAAAAAAASJAAAAAAAAAAAAAAAAB4AAAHgQQAAAADASh2AIzjYLABEiMAqnS2ACDCIBlKBkIiBEGTMiMJjrktZuGGaju0RNo6eaYNwoOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
diethyl 5-[[(E)-3-(2-furyl)prop-2-enoyl]carbamothioylamino]-3-methyl-thiophene-2,4-dicarboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
5-[[[[(E)-3-(2-furanyl)-1-oxoprop-2-enyl]amino]-sulfanylidenemethyl]amino]-3-methylthiophene-2,4-dicarboxylic acid diethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
diethyl 5-[[(<I>E</I>)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate

> <PUBCHEM_IUPAC_NAME>
diethyl 5-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
diethyl 5-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]-3-methyl-thiophene-2,4-dicarboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-[[(E)-3-(2-furyl)acryloyl]thiocarbamoylamino]-3-methyl-thiophene-2,4-dicarboxylic acid diethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H20N2O6S2/c1-4-25-17(23)14-11(3)15(18(24)26-5-2)29-16(14)21-19(28)20-13(22)9-8-12-7-6-10-27-12/h6-10H,4-5H2,1-3H3,(H2,20,21,22,28)/b9-8+

> <PUBCHEM_IUPAC_INCHIKEY>
HPNQGABRPSHYQI-CMDGGOBGSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
436.07627871

> <PUBCHEM_MOLECULAR_FORMULA>
C19H20N2O6S2

> <PUBCHEM_MOLECULAR_WEIGHT>
436.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1=C(SC(=C1C)C(=O)OCC)NC(=S)NC(=O)C=CC2=CC=CO2

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

> <PUBCHEM_CACTVS_TPSA>
167

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
436.07627871

> <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>
1

> <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
11  12  8
11  14  8
12  13  8
25  27  8
27  28  8
28  29  8
7  25  8
7  29  8

$$$$