1830852
  -OEChem-04242407272D

 48 49  0     0  0  0  0  0  0999 V2000
    4.8556    1.9571    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9326    0.3693    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1678    2.3172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    3.6126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6326    0.6699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9836    4.6307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0665   -1.1307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6646    0.3693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7986   -1.1307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1646    2.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4736    1.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6646    1.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1646    2.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7524    3.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4247    1.6481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5768    3.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7986   -0.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1189    2.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945    4.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9326   -2.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9326   -1.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8620    2.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7986   -3.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0665   -3.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7986   -4.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0665   -4.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9326   -4.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2540    3.3527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1168    4.2188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2508    4.0816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2016    0.0593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8278    1.4608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6075    1.6265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3355   -1.4407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5518    4.6934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8236    5.0176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2769    2.2166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3228    3.0922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4472    3.1381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9352    4.9337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    4.2523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0648    3.7005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3355   -2.8207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5296   -2.8207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3355   -4.4407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5296   -4.4407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9326   -5.2507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 17  2  0  0  0  0
  3 15  1  0  0  0  0
  3 18  1  0  0  0  0
  4 16  1  0  0  0  0
  4 19  1  0  0  0  0
  5 15  2  0  0  0  0
  6 16  2  0  0  0  0
  7 21  2  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  8 32  1  0  0  0  0
  9 17  1  0  0  0  0
  9 21  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 18 22  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 23  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
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 26  1  0  0  0  0
 24 44  1  0  0  0  0
 25 27  2  0  0  0  0
 25 45  1  0  0  0  0
 26 28  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 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1830852

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
595

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABgAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAAABwAAAHgQQAAAADACh2AIziYLABAiMAiHSWACDAIBlCBkIiBEATMiIJjrgtZmGMYhuwQNo6eeYvwqOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
diethyl 5-(benzoylcarbamothioylamino)-3-methylthiophene-2,4-dicarboxylate

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H20N2O5S2/c1-4-25-17(23)13-11(3)14(18(24)26-5-2)28-16(13)21-19(27)20-15(22)12-9-7-6-8-10-12/h6-10H,4-5H2,1-3H3,(H2,20,21,22,27)

> <PUBCHEM_IUPAC_INCHIKEY>
SWQDSFHQBYSXSR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.7

> <PUBCHEM_EXACT_MASS>
420.08136409

> <PUBCHEM_MOLECULAR_FORMULA>
C19H20N2O5S2

> <PUBCHEM_MOLECULAR_WEIGHT>
420.5

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

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

> <PUBCHEM_CACTVS_TPSA>
154

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
420.08136409

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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  12  8
1  13  8
10  11  8
10  13  8
11  12  8
20  24  8
20  25  8
24  26  8
25  27  8
26  28  8
27  28  8

$$$$