1114519
  -OEChem-05112401142D

 40 42  0     0  0  0  0  0  0999 V2000
    4.6783   -1.2307    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -2.1580    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211    2.0736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    1.5355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8497   -1.3490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -3.0241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.4260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -1.2920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    1.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -1.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318    3.0241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -2.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -2.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8497   -2.9671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8007   -2.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8007   -1.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    0.6566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -0.0337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    1.0490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    1.0490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -0.8183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -1.5086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -1.9010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -1.9010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719    0.1109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719   -0.7551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2211    2.8315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8244    3.6134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0424    3.2167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6581   -3.5567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3023   -3.0225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3023   -1.2936    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 21  1  0  0  0  0
  5 24  1  0  0  0  0
  6 20  2  0  0  0  0
  7 16  1  0  0  0  0
  7 18  1  0  0  0  0
  7 33  1  0  0  0  0
  8 18  1  0  0  0  0
  8 20  1  0  0  0  0
  8 34  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  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 31  1  0  0  0  0
 13 32  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 38  1  0  0  0  0
 23 24  2  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1114519

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
516

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABgAAAAAAAAAAAAAAAAASJAAAAwAAAAAAAAAEgB4AAAHgQQAAAADASh2AIzjYLABEiMAqnS2AKDCIBlKBkIiBHGTMiOJjrktb+HGajuwRN46eeY3+KOgAAAAAAAAAAAAAAAAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 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 methyl ester

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 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 methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H16N2O4S2/c1-21-15(20)12-9-5-2-3-7-11(9)24-14(12)18-16(23)17-13(19)10-6-4-8-22-10/h4,6,8H,2-3,5,7H2,1H3,(H2,17,18,19,23)

> <PUBCHEM_IUPAC_INCHIKEY>
HVNKINZYSQSAHL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
364.05514934

> <PUBCHEM_MOLECULAR_FORMULA>
C16H16N2O4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
364.4

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

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

> <PUBCHEM_CACTVS_TPSA>
141

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
364.05514934

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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
21  22  8
22  23  8
23  24  8
5  21  8
5  24  8

$$$$