41065773
  -OEChem-04232413462D

 58 60  0     1  0  0  0  0  0999 V2000
    7.2764   -1.6029    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.8600   -2.5302    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.9192    1.7014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5655    1.1633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3600   -3.3962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4477   -1.7212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8600   -0.7982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3600   -1.6642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2982    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7320   -1.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000   -1.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8600   -0.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5870    0.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3600   -1.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2298    2.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5620    3.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8600   -2.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8600   -2.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4477   -3.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3988   -3.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3988   -2.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3860    0.2845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -0.4058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -2.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -2.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    0.6768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    0.6768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -2.7731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -2.7731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9220   -0.3952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6951   -1.2421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6951   -2.9742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5420   -3.2011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690   -2.3542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.2612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.4882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.3351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1700   -0.2612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7768    2.3599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6124    3.1398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1005    2.9822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2562   -3.9289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9004   -3.3946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9004   -1.6658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 21  1  0  0  0  0
  2 23  2  0  0  0  0
  3 22  1  0  0  0  0
  3 24  1  0  0  0  0
  4 22  2  0  0  0  0
  5 26  2  0  0  0  0
  6 27  1  0  0  0  0
  6 30  1  0  0  0  0
  7 21  1  0  0  0  0
  7 23  1  0  0  0  0
  7 49  1  0  0  0  0
  8 23  1  0  0  0  0
  8 26  1  0  0  0  0
  8 52  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 31  1  1  0  0  0
 10 14  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 15  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 16  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 20  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 16  2  0  0  0  0
 16 19  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
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 18 45  1  0  0  0  0
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 19 22  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
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 24 51  1  0  0  0  0
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 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
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 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
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 29 30  2  0  0  0  0
 29 57  1  0  0  0  0
 30 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
41065773

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
657

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABgAAAAAAAAAAAAAAAAASJAAAAwAAAAAAAAAEgB4AAAHgQQAAAADwSh2AIzjYLABEiMAqnS2AKDCIBlKBkIiBHGTMiOJjrktb+HGajuwRN46eeY3+KPgAAAAAAAAACAAAEAAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl (6R)-6-(1,1-dimethylpropyl)-2-(furan-2-carbonylcarbamothioylamino)-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl (6<I>R</I>)-2-(furan-2-carbonylcarbamothioylamino)-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

> <PUBCHEM_IUPAC_NAME>
ethyl (6R)-2-(furan-2-carbonylcarbamothioylamino)-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl (6R)-2-(furan-2-ylcarbonylcarbamothioylamino)-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6R)-6-tert-amyl-2-(2-furoylthiocarbamoylamino)-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H28N2O4S2/c1-5-22(3,4)13-9-10-14-16(12-13)30-19(17(14)20(26)27-6-2)24-21(29)23-18(25)15-8-7-11-28-15/h7-8,11,13H,5-6,9-10,12H2,1-4H3,(H2,23,24,25,29)/t13-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CPOPREFCRHBBJT-CYBMUJFWSA-N

> <PUBCHEM_XLOGP3_AA>
6.5

> <PUBCHEM_EXACT_MASS>
448.14904973

> <PUBCHEM_MOLECULAR_FORMULA>
C22H28N2O4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
448.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C)(C)C1CCC2=C(C1)SC(=C2C(=O)OCC)NC(=S)NC(=O)C3=CC=CO3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(C)(C)[C@@H]1CCC2=C(C1)SC(=C2C(=O)OCC)NC(=S)NC(=O)C3=CC=CO3

> <PUBCHEM_CACTVS_TPSA>
141

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
448.14904973

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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  15  8
1  21  8
15  16  8
16  19  8
19  21  8
27  28  8
28  29  8
29  30  8
6  27  8
6  30  8
9  31  5

$$$$