980413
  -OEChem-04252411572D

 43 45  0     0  0  0  0  0  0999 V2000
    4.6783   -1.6029    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -2.5302    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211    1.7014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    1.1633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8497   -3.3392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -3.3962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.7982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -1.6642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    0.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -1.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318    2.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9639    3.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -2.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -2.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8497   -1.7212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8007   -2.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8007   -3.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    0.2845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -0.4058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    0.6768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    0.6768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -1.1905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -1.8808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -2.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -2.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719   -0.2612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1787    2.3599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0143    3.1398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719   -1.1272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4254    3.8103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5498    3.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5024    2.9822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6581   -1.1315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3023   -1.6658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3023   -3.3946    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 22  1  0  0  0  0
  5 25  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 34  1  0  0  0  0
  8 18  1  0  0  0  0
  8 21  1  0  0  0  0
  8 37  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  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 32  1  0  0  0  0
 13 33  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 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 41  1  0  0  0  0
 24 25  2  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
980413

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
531

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABgAAAAAAAAAAAAAAAAASJAAAAwAAAAAAAAAEgB4AAAHgQQAAAADASh2AIzjYLABEiMAqnS2AKDCIBlKBkIiBHGTMiOJjrktb+HGajuwRN46eeY3+KOgAAAAAAAAAAAAAAAAAgAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H18N2O4S2/c1-2-22-16(21)13-10-6-3-4-8-12(10)25-15(13)19-17(24)18-14(20)11-7-5-9-23-11/h5,7,9H,2-4,6,8H2,1H3,(H2,18,19,20,24)

> <PUBCHEM_IUPAC_INCHIKEY>
IISFDXWADSHUFD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
378.07079941

> <PUBCHEM_MOLECULAR_FORMULA>
C17H18N2O4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
378.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1=C(SC2=C1CCCC2)NC(=S)NC(=O)C3=CC=CO3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1=C(SC2=C1CCCC2)NC(=S)NC(=O)C3=CC=CO3

> <PUBCHEM_CACTVS_TPSA>
141

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
378.07079941

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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
23  24  8
24  25  8
5  22  8
5  25  8

$$$$