19187798
  -OEChem-05072412092D

 43 45  0     1  0  0  0  0  0999 V2000
    5.5443   -1.2307    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -2.1580    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1871    2.0736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8335    1.5355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7157   -1.3490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -3.0241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -0.4260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -1.2920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9260    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660    0.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    0.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -0.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550    1.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -1.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4978    3.0241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -2.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279   -2.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7157   -2.9671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6667   -2.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6667   -1.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    0.6566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.0337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -1.9010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -1.9010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    1.0490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    1.0490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.8891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.7360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.9629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4379    0.1109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9379   -0.7551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0871    2.8315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6904    3.6134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9084    3.2167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5241   -3.5567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1683   -3.0225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1683   -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 17  1  0  0  0  0
  2 19  2  0  0  0  0
  3 18  1  0  0  0  0
  3 20  1  0  0  0  0
  4 18  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 17  1  0  0  0  0
  7 19  1  0  0  0  0
  7 36  1  0  0  0  0
  8 19  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 15  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 14  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  2  0  0  0  0
 13 16  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  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>
19187798

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
545

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABgAAAAAAAAAAAAAAAAASJAAAAwAAAAAAAAAEgB4AAAHgQQAAAADQSh2AIzjYLABEiMAqnS2AKDCIBlKBkIiBHGTMiOJjrktb+HGajuwRN46eeY3+KOgAAAAAAAAACAAAEAAAgAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H18N2O4S2/c1-9-5-6-10-12(8-9)25-15(13(10)16(21)22-2)19-17(24)18-14(20)11-4-3-7-23-11/h3-4,7,9H,5-6,8H2,1-2H3,(H2,18,19,20,24)

> <PUBCHEM_IUPAC_INCHIKEY>
MUZIGPAZGFOYLN-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>
CC1CCC2=C(C1)SC(=C2C(=O)OC)NC(=S)NC(=O)C3=CC=CO3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CCC2=C(C1)SC(=C2C(=O)OC)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>
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  14  8
1  17  8
13  14  8
13  16  8
16  17  8
22  23  8
23  24  8
24  25  8
5  22  8
5  25  8
9  15  3

$$$$