21212608
  -OEChem-05052422542D

 56 57  0     0  0  0  0  0  0999 V2000
    4.8556    3.4571    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9326    1.8693    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1678    3.8172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    5.1126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6326    2.1699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9836    6.1307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0665   -5.6307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0665    0.3693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6646    1.8693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7986    0.3693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1646    4.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4736    3.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6646    2.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1646    4.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7524    5.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4247    3.1481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5768    5.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7986    1.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1189    3.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945    5.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0665   -2.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8620    4.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9326   -0.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.8171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0665   -1.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9326   -3.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2005   -3.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9326   -1.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0665   -4.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9326   -4.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2005   -4.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2005   -6.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2540    4.8527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1168    5.7188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2508    5.5816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2016    1.5593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8278    2.9608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6075    3.1265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5518    6.1934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8236    6.5176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3355    0.0593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2769    3.7166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3228    4.5922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4472    4.6381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9352    6.4337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    5.7523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0648    5.2005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5296   -1.3207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4695   -2.8207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6636   -2.8207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4695   -1.4407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4695   -4.4407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6636   -4.4407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8905   -5.5938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6636   -6.4407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5105   -6.6676    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 29  1  0  0  0  0
  7 32  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 36  1  0  0  0  0
 10 18  1  0  0  0  0
 10 23  1  0  0  0  0
 10 41  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 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 19 22  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 24  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  2  0  0  0  0
 21 27  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 28  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 25 28  2  0  0  0  0
 25 48  1  0  0  0  0
 26 30  1  0  0  0  0
 26 49  1  0  0  0  0
 27 31  2  0  0  0  0
 27 50  1  0  0  0  0
 28 51  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 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>
21212608

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
709

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABgAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAAABwAAAHgQQAAAADASh2AIzj4LABAiMAiHSWACDCIBlKBkIiBEGTMiMJjrktZuGMahu0RNo6eeY9woOoAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
5-[[[[(E)-3-(4-methoxyphenyl)-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-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H24N2O6S2/c1-5-29-20(26)17-13(3)18(21(27)30-6-2)32-19(17)24-22(31)23-16(25)12-9-14-7-10-15(28-4)11-8-14/h7-12H,5-6H2,1-4H3,(H2,23,24,25,31)/b12-9+

> <PUBCHEM_IUPAC_INCHIKEY>
PYHXKFDFLRLHAS-FMIVXFBMSA-N

> <PUBCHEM_XLOGP3_AA>
5.1

> <PUBCHEM_EXACT_MASS>
476.10757884

> <PUBCHEM_MOLECULAR_FORMULA>
C22H24N2O6S2

> <PUBCHEM_MOLECULAR_WEIGHT>
476.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1=C(SC(=C1C)C(=O)OCC)NC(=S)NC(=O)C=CC2=CC=C(C=C2)OC

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

> <PUBCHEM_CACTVS_TPSA>
163

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
476.10757884

> <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>
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
21  26  8
21  27  8
26  30  8
27  31  8
29  30  8
29  31  8

$$$$