2140513
  -OEChem-05082405022D

 47 49  0     0  0  0  0  0  0999 V2000
    4.6783   -0.7977    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -1.7250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211    2.5066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    1.9685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -2.5911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.0070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.8590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.8117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    1.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318    3.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -1.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -1.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -2.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -2.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -1.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -3.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -1.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -3.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619   -2.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    1.0896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    0.3994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    1.4820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    1.4820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -0.3853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -1.0756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -1.4679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -1.4679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719    0.5439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719   -0.3221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2211    3.2645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8244    4.0464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0424    3.6497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719   -1.1881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4519   -3.1280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9519   -1.1881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9519   -3.9940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5719   -1.1881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5719   -3.9940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3819   -2.5911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
  2 17  2  0  0  0  0
  3 16  1  0  0  0  0
  3 18  1  0  0  0  0
  4 16  2  0  0  0  0
  5 19  2  0  0  0  0
  6 15  1  0  0  0  0
  6 17  1  0  0  0  0
  6 36  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  1  0  0  0  0
  7 37  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  2  0  0  0  0
 20 41  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 42  1  0  0  0  0
 23 25  1  0  0  0  0
 23 43  1  0  0  0  0
 24 26  2  0  0  0  0
 24 44  1  0  0  0  0
 25 27  2  0  0  0  0
 25 45  1  0  0  0  0
 26 27  1  0  0  0  0
 26 46  1  0  0  0  0
 27 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2140513

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
590

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABgAAAAAAAAAAAAAAAAASAAAAAwYAAAAAAAAEgBwAAAHgQQAAAADACB2AIziYLABAiMAiHSWACDAIBlCBkIiBEATMiIJjrgtZmEMYhu0QNo6eeYyOCOgAAAAAAAAAAAAAAAAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 2-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[[[(E)-1-oxo-3-phenylprop-2-enyl]amino]-sulfanylidenemethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 2-[[(<I>E</I>)-3-phenylprop-2-enoyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

> <PUBCHEM_IUPAC_NAME>
methyl 2-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 2-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[(E)-3-phenylacryloyl]thiocarbamoylamino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H20N2O3S2/c1-25-19(24)17-14-9-5-6-10-15(14)27-18(17)22-20(26)21-16(23)12-11-13-7-3-2-4-8-13/h2-4,7-8,11-12H,5-6,9-10H2,1H3,(H2,21,22,23,26)/b12-11+

> <PUBCHEM_IUPAC_INCHIKEY>
ZUCSMBHJUPQAPJ-VAWYXSNFSA-N

> <PUBCHEM_XLOGP3_AA>
5

> <PUBCHEM_EXACT_MASS>
400.09153485

> <PUBCHEM_MOLECULAR_FORMULA>
C20H20N2O3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
400.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC(=O)C1=C(SC2=C1CCCC2)NC(=S)NC(=O)C=CC3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC(=O)C1=C(SC2=C1CCCC2)NC(=S)NC(=O)/C=C/C3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
128

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
400.09153485

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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  15  8
11  13  8
11  14  8
14  15  8
21  23  8
21  24  8
23  25  8
24  26  8
25  27  8
26  27  8

$$$$