3526531
  -OEChem-05112419222D

 46 48  0     0  0  0  0  0  0999 V2000
    4.6783   -3.4617    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3426   -0.3636    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -3.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -1.7909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9854    1.3312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -0.9017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318    0.7931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -2.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -2.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211   -0.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -3.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9639    1.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -4.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2746    2.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2531    2.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6067    3.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5637    3.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9174    4.1828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8959    4.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -1.5743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -2.2646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -1.1820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -1.1820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -3.0493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -3.7396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -4.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -4.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5956   -0.7738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2384    0.9210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3445   -3.3109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6542   -2.9124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7249   -4.6990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5719   -4.9259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7988   -4.0790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6671    2.2327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    3.1044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1704    3.7726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5033    4.6442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0885    4.9783    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 14  1  0  0  0  0
  6 17  1  0  0  0  0
  6 35  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  1  0  0  0  0
  7 36  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  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  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 18 20  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 21  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 42  1  0  0  0  0
 23 25  2  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 26  1  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3526531

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
537

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABgAAAAAAAAAAAAAAAAASAAAAAwYAAAAAAAAEgBwAAAHgQQAAAADAih2AIzyYLABAiMAiXSWACDAIAlCBkIiBUATMiIJjrgtZmGMYxuwQNo6eeYyKCOAAAAAAAAAAAAAAAAAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 3-(benzoylcarbamothioylamino)-4,5,6,7-tetrahydrobenzothiophene-2-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
3-[[benzamido(sulfanylidene)methyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid ethyl ester

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H20N2O3S2/c1-2-24-18(23)16-15(13-10-6-7-11-14(13)26-16)20-19(25)21-17(22)12-8-4-3-5-9-12/h3-5,8-9H,2,6-7,10-11H2,1H3,(H2,20,21,22,25)

> <PUBCHEM_IUPAC_INCHIKEY>
XVNUBUHZUXRNOG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5

> <PUBCHEM_EXACT_MASS>
388.09153485

> <PUBCHEM_MOLECULAR_FORMULA>
C19H20N2O3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
388.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1=C(C2=C(S1)CCCC2)NC(=S)NC(=O)C3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1=C(C2=C(S1)CCCC2)NC(=S)NC(=O)C3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
128

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
388.09153485

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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  13  8
1  15  8
11  13  8
11  14  8
14  15  8
21  22  8
21  23  8
22  24  8
23  25  8
24  26  8
25  26  8

$$$$