1336171
  -OEChem-05102409002D

 50 52  0     0  0  0  0  0  0999 V2000
    4.6783   -0.7369    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -1.6642    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211    2.5674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    2.0294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -3.3962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -2.5302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.0679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.7982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    1.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318    3.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9639    4.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -1.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -1.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -2.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -0.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -2.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -0.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -1.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -4.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    1.1505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    0.4602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    1.5428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    1.5428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -0.3245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -1.0147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -1.4071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -1.4071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719    0.6048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1787    3.2259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0143    4.0059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719   -0.2612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4254    4.6763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5498    4.7237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5024    3.8482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4519   -0.2612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0719   -3.0671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0719   -0.2612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8819   -1.6642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2249   -4.5723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0719   -4.7992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2988   -3.9522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  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 19  1  0  0  0  0
  4 17  2  0  0  0  0
  5 23  1  0  0  0  0
  5 28  1  0  0  0  0
  6 21  2  0  0  0  0
  7 16  1  0  0  0  0
  7 18  1  0  0  0  0
  7 37  1  0  0  0  0
  8 18  1  0  0  0  0
  8 21  1  0  0  0  0
  8 40  1  0  0  0  0
  9 10  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  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 19 20  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  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  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 44  1  0  0  0  0
 25 27  1  0  0  0  0
 25 45  1  0  0  0  0
 26 27  2  0  0  0  0
 26 46  1  0  0  0  0
 27 47  1  0  0  0  0
 28 48  1  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1336171

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
589

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABgAAAAAAAAAAAAAAAAASAAAAAwYAAAAAAAAEgBwAAAHgQQAAAADASh2AIzj4LABAiMAiHSWACDCIBlKBkIiBEGTMiMJj7ktZuGMehu4RNo6eeYyOCOgAAAAAAIAAAAAAAAABgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 2-[(2-methoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H22N2O4S2/c1-3-26-19(24)16-13-9-5-7-11-15(13)28-18(16)22-20(27)21-17(23)12-8-4-6-10-14(12)25-2/h4,6,8,10H,3,5,7,9,11H2,1-2H3,(H2,21,22,23,27)

> <PUBCHEM_IUPAC_INCHIKEY>
BMSNKWXTEVVHSB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5

> <PUBCHEM_EXACT_MASS>
418.10209953

> <PUBCHEM_MOLECULAR_FORMULA>
C20H22N2O4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
418.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1=C(SC2=C1CCCC2)NC(=S)NC(=O)C3=CC=CC=C3OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1=C(SC2=C1CCCC2)NC(=S)NC(=O)C3=CC=CC=C3OC

> <PUBCHEM_CACTVS_TPSA>
137

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
418.10209953

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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  14  8
1  16  8
12  14  8
12  15  8
15  16  8
22  23  8
22  24  8
23  25  8
24  26  8
25  27  8
26  27  8

$$$$