46916263
  -OEChem-04182420132D

 41 43  0     1  0  0  0  0  0999 V2000
    5.5443   -1.0501    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -1.9774    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1871    2.2542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8335    1.7161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -2.8435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -0.2454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -1.1114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2546    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981    0.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    0.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -0.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550    1.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -1.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -1.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279   -1.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279   -1.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279   -2.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6279   -1.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6279   -2.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1279   -1.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    1.2296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    1.2296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.0554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -1.7204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -1.7204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.2915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.0646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.2177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4379    0.2915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3797    2.8435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9379   -0.5745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3179   -0.5745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3179   -3.3804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9379   -0.5745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9379   -3.3804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7479   -1.9774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 16  1  0  0  0  0
  2 18  2  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
  4 17  1  0  0  0  0
  4 35  1  0  0  0  0
  5 17  2  0  0  0  0
  6 19  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 19  1  0  0  0  0
  8 36  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 15  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 37  1  0  0  0  0
 22 24  2  0  0  0  0
 22 38  1  0  0  0  0
 23 25  2  0  0  0  0
 23 39  1  0  0  0  0
 24 25  1  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46916263

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
539

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABgAAAAAAAAAAAAAAAAASAAAAA0QAAAAAAAAEgBwAAAHgQQCAAADBSh2AIziYLABgiMAiHSWACDAIBlCBkIiBEATMiIJjrgtZmGcYhuwQNo+eeY/A7OgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(benzoylcarbamothioylamino)-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[benzamido(sulfanylidene)methyl]amino]-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(benzoylcarbamothioylamino)-5-methyl-5,7-dihydro-4<I>H</I>-thieno[2,3-c]pyran-3-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
2-(benzoylcarbamothioylamino)-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-methyl-2-(phenylcarbonylcarbamothioylamino)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(benzoylthiocarbamoylamino)-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H16N2O4S2/c1-9-7-11-12(8-23-9)25-15(13(11)16(21)22)19-17(24)18-14(20)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,21,22)(H2,18,19,20,24)

> <PUBCHEM_IUPAC_INCHIKEY>
UJFUDRXBOPWUEV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
376.05514934

> <PUBCHEM_MOLECULAR_FORMULA>
C17H16N2O4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
376.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC2=C(CO1)SC(=C2C(=O)O)NC(=S)NC(=O)C3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CC2=C(CO1)SC(=C2C(=O)O)NC(=S)NC(=O)C3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
148

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
376.05514934

> <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  12  8
1  16  8
10  15  3
11  12  8
11  14  8
14  16  8
20  21  8
20  22  8
21  23  8
22  24  8
23  25  8
24  25  8

$$$$