2888236
  -OEChem-04262415462D

 49 51  0     1  0  0  0  0  0999 V2000
    5.5443   -1.6029    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -2.5302    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1871    1.7014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8335    1.1633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -3.3962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -0.7982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -1.6642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2982    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660   -1.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2018    0.0000 C   0  0  0  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
    4.5981   -1.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    0.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -0.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550    0.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -1.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4978    2.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8299    3.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -2.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279   -2.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279   -1.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279   -3.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6279   -1.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6279   -3.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1279   -2.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -1.1905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -1.8808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    0.6768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    0.6768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -2.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -2.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.7388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.5118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.3351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4379   -0.2612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0447    2.3599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8803    3.1398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9379   -1.1272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2914    3.8103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4159    3.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3685    2.9822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3179   -1.1272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3179   -3.9332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9379   -1.1272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9379   -3.9332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7479   -2.5302    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 19  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 38  1  0  0  0  0
  7 18  1  0  0  0  0
  7 21  1  0  0  0  0
  7 41  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 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  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  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 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  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 25  1  0  0  0  0
 23 45  1  0  0  0  0
 24 26  2  0  0  0  0
 24 46  1  0  0  0  0
 25 27  2  0  0  0  0
 25 47  1  0  0  0  0
 26 27  1  0  0  0  0
 26 48  1  0  0  0  0
 27 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2888236

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
565

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABgAAAAAAAAAAAAAAAAASAAAAAwYAAAAAAAAEgBwAAAHgQQAAAADQCh2AIziYLABAiMAiHSWACDAIBlCBkIiBEATMiIJjrgtZmGMYhuwQNo6eeYyPCOgAAAAAAAAAAgAAQAAAgAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H22N2O3S2/c1-3-25-19(24)16-14-11-12(2)9-10-15(14)27-18(16)22-20(26)21-17(23)13-7-5-4-6-8-13/h4-8,12H,3,9-11H2,1-2H3,(H2,21,22,23,26)

> <PUBCHEM_IUPAC_INCHIKEY>
FUXWTPZLNIMQEI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.2

> <PUBCHEM_EXACT_MASS>
402.10718492

> <PUBCHEM_MOLECULAR_FORMULA>
C20H22N2O3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
402.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1=C(SC2=C1CC(CC2)C)NC(=S)NC(=O)C3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1=C(SC2=C1CC(CC2)C)NC(=S)NC(=O)C3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
128

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
402.10718492

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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
22  23  8
22  24  8
23  25  8
24  26  8
25  27  8
26  27  8
8  14  3

$$$$