23878559
  -OEChem-05112401162D

 54 55  0     0  0  0  0  0  0999 V2000
    4.8556    2.7071    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9326    1.1193    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1678    3.0672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    4.3626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0665   -0.3807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6326    1.4199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9836    5.3807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6646    1.1193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7986   -0.3807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1646    3.6581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4736    2.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6646    2.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0665   -2.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1646    3.6581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9326   -1.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0665   -3.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7524    4.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9326   -0.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4247    2.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5768    4.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7986    0.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2005   -3.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9326   -3.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2005   -4.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9326   -4.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0665   -5.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1189    2.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945    5.1716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8620    3.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8545   -1.7981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4560   -2.4884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1446   -2.4633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5431   -1.7730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2540    4.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1168    4.9688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2508    4.8316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2016    0.8093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3355   -0.6907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6636   -3.5707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4695   -3.5707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6636   -5.1907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4695   -5.1907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0665   -6.0007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8278    2.2108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6075    2.3765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5518    5.4434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8236    5.7676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2769    2.9666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3228    3.8422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4472    3.8881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9352    5.6837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    5.0023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0648    4.4505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2 21  2  0  0  0  0
  3 19  1  0  0  0  0
  3 27  1  0  0  0  0
  4 20  1  0  0  0  0
  4 28  1  0  0  0  0
  5 18  2  0  0  0  0
  6 19  2  0  0  0  0
  7 20  2  0  0  0  0
  8 12  1  0  0  0  0
  8 21  1  0  0  0  0
  8 38  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  1  0  0  0  0
  9 39  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 10 17  1  0  0  0  0
 11 12  2  0  0  0  0
 11 19  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 20  1  0  0  0  0
 15 18  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 22  2  0  0  0  0
 16 23  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 22 24  1  0  0  0  0
 22 40  1  0  0  0  0
 23 25  2  0  0  0  0
 23 41  1  0  0  0  0
 24 26  2  0  0  0  0
 24 42  1  0  0  0  0
 25 26  1  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
 27 29  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 28 30  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
 29 49  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
 30 52  1  0  0  0  0
 30 53  1  0  0  0  0
 30 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23878559

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
625

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABgAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAAABwAAAHgQQAAAADACh2AIziYLABAiMAiHSWACDAIBlCBkIiBEATMiIJjrgtZmGMYhu0QNo6WeYv4qOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
3-methyl-5-[[[(1-oxo-3-phenylpropyl)amino]-sulfanylidenemethyl]amino]thiophene-2,4-dicarboxylic acid diethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
diethyl 3-methyl-5-(3-phenylpropanoylcarbamothioylamino)thiophene-2,4-dicarboxylate

> <PUBCHEM_IUPAC_NAME>
diethyl 3-methyl-5-(3-phenylpropanoylcarbamothioylamino)thiophene-2,4-dicarboxylate

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H24N2O5S2/c1-4-27-19(25)16-13(3)17(20(26)28-5-2)30-18(16)23-21(29)22-15(24)12-11-14-9-7-6-8-10-14/h6-10H,4-5,11-12H2,1-3H3,(H2,22,23,24,29)

> <PUBCHEM_IUPAC_INCHIKEY>
ADFMVQKOLVFPCS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
448.11266422

> <PUBCHEM_MOLECULAR_FORMULA>
C21H24N2O5S2

> <PUBCHEM_MOLECULAR_WEIGHT>
448.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1=C(SC(=C1C)C(=O)OCC)NC(=S)NC(=O)CCC2=CC=CC=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1=C(SC(=C1C)C(=O)OCC)NC(=S)NC(=O)CCC2=CC=CC=C2

> <PUBCHEM_CACTVS_TPSA>
154

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
448.11266422

> <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  12  8
1  14  8
10  11  8
10  14  8
11  12  8
16  22  8
16  23  8
22  24  8
23  25  8
24  26  8
25  26  8

$$$$