2952208
  -OEChem-05082413452D

 56 57  0     0  0  0  0  0  0999 V2000
    5.5211    1.9571    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3693    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.8334    2.3172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2478    3.6126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2981    0.6699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.6307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6491    4.6307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.3693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.1307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    2.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1391    1.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301    2.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4179    3.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0902    1.6481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2423    3.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7844    2.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6600    4.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5275    2.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6655    4.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9195    3.3527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7823    4.2188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9163    4.0816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.0593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.4407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4933    1.4608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2730    1.6265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -4.4407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.4407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.2507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2173    4.6934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4891    5.0176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9424    2.2166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9883    3.0922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1127    3.1381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6007    4.9337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0489    4.2523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7303    3.7005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.5938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.4407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.6676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862   -3.6676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.4407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062   -2.5938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 20  2  0  0  0  0
  3 17  1  0  0  0  0
  3 24  1  0  0  0  0
  4 18  1  0  0  0  0
  4 28  1  0  0  0  0
  5 17  2  0  0  0  0
  6 22  1  0  0  0  0
  6 31  1  0  0  0  0
  7 23  1  0  0  0  0
  7 32  1  0  0  0  0
  8 18  2  0  0  0  0
  9 21  2  0  0  0  0
 10 14  1  0  0  0  0
 10 20  1  0  0  0  0
 10 36  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 37  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 29  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
 25 27  2  0  0  0  0
 25 40  1  0  0  0  0
 26 27  1  0  0  0  0
 26 41  1  0  0  0  0
 27 42  1  0  0  0  0
 28 30  1  0  0  0  0
 28 43  1  0  0  0  0
 28 44  1  0  0  0  0
 29 45  1  0  0  0  0
 29 46  1  0  0  0  0
 29 47  1  0  0  0  0
 30 48  1  0  0  0  0
 30 49  1  0  0  0  0
 30 50  1  0  0  0  0
 31 51  1  0  0  0  0
 31 52  1  0  0  0  0
 31 53  1  0  0  0  0
 32 54  1  0  0  0  0
 32 55  1  0  0  0  0
 32 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2952208

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
681

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABgAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAAABwAAAHgQQAAAADASh2AIzj4LABAiMAiHSWACDCIBlKBkIiBEGTMiMJz7ktZuGMehv4Rdo6WeY/y6OgAAACAAIAAAAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
diethyl 5-[(2,6-dimethoxybenzoyl)carbamothioylamino]-3-methyl-thiophene-2,4-dicarboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
5-[[[[(2,6-dimethoxyphenyl)-oxomethyl]amino]-sulfanylidenemethyl]amino]-3-methylthiophene-2,4-dicarboxylic acid diethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
diethyl 5-[(2,6-dimethoxybenzoyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate

> <PUBCHEM_IUPAC_NAME>
diethyl 5-[(2,6-dimethoxybenzoyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
diethyl 5-[(2,6-dimethoxyphenyl)carbonylcarbamothioylamino]-3-methyl-thiophene-2,4-dicarboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-[(2,6-dimethoxybenzoyl)thiocarbamoylamino]-3-methyl-thiophene-2,4-dicarboxylic acid diethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H24N2O7S2/c1-6-29-19(25)14-11(3)16(20(26)30-7-2)32-18(14)23-21(31)22-17(24)15-12(27-4)9-8-10-13(15)28-5/h8-10H,6-7H2,1-5H3,(H2,22,23,24,31)

> <PUBCHEM_IUPAC_INCHIKEY>
RGGKGMSXJFTROH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
480.10249346

> <PUBCHEM_MOLECULAR_FORMULA>
C21H24N2O7S2

> <PUBCHEM_MOLECULAR_WEIGHT>
480.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1=C(SC(=C1C)C(=O)OCC)NC(=S)NC(=O)C2=C(C=CC=C2OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1=C(SC(=C1C)C(=O)OCC)NC(=S)NC(=O)C2=C(C=CC=C2OC)OC

> <PUBCHEM_CACTVS_TPSA>
173

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
480.10249346

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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  14  8
1  15  8
12  13  8
12  15  8
13  14  8
19  22  8
19  23  8
22  25  8
23  26  8
25  27  8
26  27  8

$$$$