19187883
  -OEChem-04192419302D

 52 54  0     1  0  0  0  0  0999 V2000
    5.5443   -0.7977    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -1.7250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1871    2.5066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8335    1.9685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -2.5911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279    0.0070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -0.8590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4930    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660    0.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    0.8117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279    0.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550    1.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -0.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279   -1.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279   -2.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -1.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4978    3.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6279   -2.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1279   -1.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1279   -3.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1279   -1.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1279   -3.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6279   -2.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    1.0896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    0.3994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -1.4679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -1.4679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    1.4820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    1.4820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.4561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.3030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.5299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4379    0.5439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9379   -0.3221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7105   -1.5130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0202   -1.1145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0453   -2.8031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7356   -3.2016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0871    3.2645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6904    4.0464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9084    3.6497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8179   -1.1881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8179   -3.9940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4379   -1.1881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4379   -3.9940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2479   -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 16  1  0  0  0  0
  2 18  2  0  0  0  0
  3 17  1  0  0  0  0
  3 22  1  0  0  0  0
  4 17  2  0  0  0  0
  5 21  2  0  0  0  0
  6 16  1  0  0  0  0
  6 18  1  0  0  0  0
  6 39  1  0  0  0  0
  7 18  1  0  0  0  0
  7 21  1  0  0  0  0
  7 40  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  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 13  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
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 14 37  1  0  0  0  0
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 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 19 20  1  0  0  0  0
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 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 48  1  0  0  0  0
 25 27  2  0  0  0  0
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 26 28  2  0  0  0  0
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 27 51  1  0  0  0  0
 28 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
19187883

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
580

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABgAAAAAAAAAAAAAAAAASAAAAAwYAAAAAAAAEgBwAAAHgQQAAAADQCB2AIziYLABAiMAiHSWACDAIBlCBkIiBEATMiIJjrgtZmEMYhu0QNo6WeYyOCOgAAAAAAAAACAAAEAAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 6-methyl-2-(3-phenylpropanoylcarbamothioylamino)-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 6-methyl-2-(3-phenylpropanoylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

> <PUBCHEM_IUPAC_NAME>
methyl 6-methyl-2-(3-phenylpropanoylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 6-methyl-2-(3-phenylpropanoylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(hydrocinnamoylthiocarbamoylamino)-6-methyl-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H24N2O3S2/c1-13-8-10-15-16(12-13)28-19(18(15)20(25)26-2)23-21(27)22-17(24)11-9-14-6-4-3-5-7-14/h3-7,13H,8-12H2,1-2H3,(H2,22,23,24,27)

> <PUBCHEM_IUPAC_INCHIKEY>
KBYVKXMPANSXRN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.3

> <PUBCHEM_EXACT_MASS>
416.12283498

> <PUBCHEM_MOLECULAR_FORMULA>
C21H24N2O3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
416.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCC2=C(C1)SC(=C2C(=O)OC)NC(=S)NC(=O)CCC3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CCC2=C(C1)SC(=C2C(=O)OC)NC(=S)NC(=O)CCC3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
128

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
416.12283498

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  16  8
12  13  8
12  15  8
15  16  8
23  24  8
23  25  8
24  26  8
25  27  8
26  28  8
27  28  8
8  14  3

$$$$