17353741
  -OEChem-05092410592D

 54 56  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
   12.2619   -1.7250    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
   14.2619   -3.4571    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
    9.7619   -0.8590    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
   10.7619   -0.8590    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
   12.7619   -2.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7619   -2.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2619   -3.4571    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
    9.4519   -0.3221    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
   11.0719   -0.3221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0719   -3.1280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1793   -2.8031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8695   -3.2016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3445   -2.3790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6542   -1.9805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2619   -4.0771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8819   -3.4571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2619   -2.8371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 17  1  0  0  0  0
  2 19  2  0  0  0  0
  3 18  1  0  0  0  0
  3 20  1  0  0  0  0
  4 18  2  0  0  0  0
  5 25  1  0  0  0  0
  5 28  1  0  0  0  0
  6 21  2  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 17  1  0  0  0  0
  8 19  1  0  0  0  0
  8 39  1  0  0  0  0
  9 19  1  0  0  0  0
  9 21  1  0  0  0  0
  9 40  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 26  1  0  0  0  0
 23 44  1  0  0  0  0
 24 27  2  0  0  0  0
 24 45  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 46  1  0  0  0  0
 27 47  1  0  0  0  0
 28 29  1  0  0  0  0
 28 48  1  0  0  0  0
 28 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>
17353741

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
612

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABgAAAAAAAAAAAAAAAAASAAAAAwYAAAAAAAAEgBwAAAHgQQAAAADASh2AIzj4LABAiMAiHSWACDCIBlKBkIiBEGTMiNJjrktZuGOajuwRNq6eeY3OLOoAAAAAAAAABAAAAAAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 2-[[4-(2-methoxyethoxy)benzoyl]carbamothioylamino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 2-[[4-(2-methoxyethoxy)benzoyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 2-[[4-(2-methoxyethoxy)phenyl]carbonylcarbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H24N2O5S2/c1-26-11-12-28-14-9-7-13(8-10-14)18(24)22-21(29)23-19-17(20(25)27-2)15-5-3-4-6-16(15)30-19/h7-10H,3-6,11-12H2,1-2H3,(H2,22,23,24,29)

> <PUBCHEM_IUPAC_INCHIKEY>
YYNPJWQNDQNJKW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
448.11266422

> <PUBCHEM_MOLECULAR_FORMULA>
C21H24N2O5S2

> <PUBCHEM_MOLECULAR_WEIGHT>
448.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
COCCOC1=CC=C(C=C1)C(=O)NC(=S)NC2=C(C3=C(S2)CCCC3)C(=O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COCCOC1=CC=C(C=C1)C(=O)NC(=S)NC2=C(C3=C(S2)CCCC3)C(=O)OC

> <PUBCHEM_CACTVS_TPSA>
146

> <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  15  8
1  17  8
13  15  8
13  16  8
16  17  8
22  23  8
22  24  8
23  26  8
24  27  8
25  26  8
25  27  8

$$$$