17103589
  -OEChem-05052413472D

 52 53  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
    2.8660   -2.6307    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
    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
    3.7320   -3.1307    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
    5.2423    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
    4.5981   -1.6307    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   -4.6307    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
    2.8660   -4.6307    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
   10.5275    2.6773    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
    3.6600    4.4216    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   -2.8207    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
    6.0010   -1.4407    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
    2.5560   -4.0938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -4.9407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760   -5.1676    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
   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
    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
    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 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 21  2  0  0  0  0
  3 16  1  0  0  0  0
  3 27  1  0  0  0  0
  4 18  1  0  0  0  0
  4 29  1  0  0  0  0
  5 20  1  0  0  0  0
  5 30  1  0  0  0  0
  6 16  2  0  0  0  0
  7 20  2  0  0  0  0
  8 22  2  0  0  0  0
  9 13  1  0  0  0  0
  9 21  1  0  0  0  0
  9 34  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 37  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 20  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  2  0  0  0  0
 18 19  2  0  0  0  0
 19 24  1  0  0  0  0
 19 26  1  0  0  0  0
 23 25  1  0  0  0  0
 23 35  1  0  0  0  0
 24 25  2  0  0  0  0
 24 36  1  0  0  0  0
 25 38  1  0  0  0  0
 26 39  1  0  0  0  0
 26 40  1  0  0  0  0
 26 41  1  0  0  0  0
 27 28  1  0  0  0  0
 27 42  1  0  0  0  0
 27 43  1  0  0  0  0
 28 44  1  0  0  0  0
 28 45  1  0  0  0  0
 28 46  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
 30 50  1  0  0  0  0
 30 51  1  0  0  0  0
 30 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17103589

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
661

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABgAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAAABwAAAHgQQAAAADASh2AIzj4LABAiMAiHSWACDCIBlKBkIiBEETMiMJj7ktZuGMehu4RNo6eeY/2qOgAACAAAIAAAAAAQAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
O4-ethyl O2-methyl 5-[(2-methoxy-3-methyl-benzoyl)carbamothioylamino]-3-methyl-thiophene-2,4-dicarboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
5-[[[[(2-methoxy-3-methylphenyl)-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-methoxy-3-methylbenzoyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
O4-ethyl O2-methyl 5-[(2-methoxy-3-methyl-phenyl)carbonylcarbamothioylamino]-3-methyl-thiophene-2,4-dicarboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-[(2-methoxy-3-methyl-benzoyl)thiocarbamoylamino]-3-methyl-thiophene-2,4-dicarboxylic acid O4-ethyl ester O2-methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H22N2O6S2/c1-6-28-18(24)13-11(3)15(19(25)27-5)30-17(13)22-20(29)21-16(23)12-9-7-8-10(2)14(12)26-4/h7-9H,6H2,1-5H3,(H2,21,22,23,29)

> <PUBCHEM_IUPAC_INCHIKEY>
VCLNPVBOLXQSDA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
450.09192877

> <PUBCHEM_MOLECULAR_FORMULA>
C20H22N2O6S2

> <PUBCHEM_MOLECULAR_WEIGHT>
450.5

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

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

> <PUBCHEM_CACTVS_TPSA>
163

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
450.09192877

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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  13  8
1  14  8
11  12  8
11  14  8
12  13  8
17  18  8
17  23  8
18  19  8
19  24  8
23  25  8
24  25  8

$$$$