23096168
  -OEChem-04262400102D

 53 54  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
    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
    8.2981    0.6699    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
    4.5981   -2.6307    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
    5.4641   -0.1307    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
    4.5981   -1.6307    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
    9.7844    2.0082    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
   10.5275    2.6773    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
    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
    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
    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
    4.5981   -5.2507    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
    4.1616    4.7861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2956    4.9232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1584    4.0572    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 26  1  0  0  0  0
  4 19  1  0  0  0  0
  4 29  1  0  0  0  0
  5 21  1  0  0  0  0
  5 30  1  0  0  0  0
  6 22  1  0  0  0  0
  6 31  1  0  0  0  0
  7 17  2  0  0  0  0
  8 19  2  0  0  0  0
  9 23  2  0  0  0  0
 10 14  1  0  0  0  0
 10 20  1  0  0  0  0
 10 35  1  0  0  0  0
 11 20  1  0  0  0  0
 11 23  1  0  0  0  0
 11 36  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 19  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  2  0  0  0  0
 24 27  2  0  0  0  0
 24 37  1  0  0  0  0
 25 27  1  0  0  0  0
 25 38  1  0  0  0  0
 26 28  1  0  0  0  0
 26 39  1  0  0  0  0
 26 40  1  0  0  0  0
 27 41  1  0  0  0  0
 28 42  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
M  END
> <PUBCHEM_COMPOUND_CID>
23096168

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
666

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABgAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAAABwAAAHgQQAAAADASh2AIzj4LABAiMAiHSWACDCIBlKBkIiBEGTMiMJz7ktZuGMehv4Rdo6WeY/y6OgAAACAAIAAAAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
O4-ethyl O2-methyl 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 O4-ethyl ester O2-methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-<I>O</I>-ethyl 2-<I>O</I>-methyl 5-[(2,6-dimethoxybenzoyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
O4-ethyl O2-methyl 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 O4-ethyl ester O2-methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H22N2O7S2/c1-6-29-18(24)13-10(2)15(19(25)28-5)31-17(13)22-20(30)21-16(23)14-11(26-3)8-7-9-12(14)27-4/h7-9H,6H2,1-5H3,(H2,21,22,23,30)

> <PUBCHEM_IUPAC_INCHIKEY>
RFVOXKCHBMEDPG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
466.08684339

> <PUBCHEM_MOLECULAR_FORMULA>
C20H22N2O7S2

> <PUBCHEM_MOLECULAR_WEIGHT>
466.5

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

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

> <PUBCHEM_CACTVS_TPSA>
173

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
466.08684339

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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
18  21  8
18  22  8
21  24  8
22  25  8
24  27  8
25  27  8

$$$$