53377401
  -OEChem-05052420482D

 47 49  0     1  0  0  0  0  0999 V2000
    6.1783   -1.0501    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -1.9774    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -0.7454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8211    2.2542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4674    1.7161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -2.8435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.2454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -1.1114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.2546    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.3660    0.7546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320    0.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    0.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320   -0.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660   -1.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1783    0.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4889    1.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -1.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -1.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -1.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -1.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -2.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -1.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -2.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619   -1.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7646    1.2296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9675    1.2296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6077    0.8652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9174    0.4667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5369    1.4306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6900    1.6576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631    0.8106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9675   -1.7204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7646   -1.7204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.3014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.1484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.9214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719    0.2915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0137    2.8435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719   -0.5745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9519   -0.5745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9519   -3.3804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5719   -0.5745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5719   -3.3804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3819   -1.9774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 18  1  0  0  0  0
  2 20  2  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  0  0  0  0
  4 19  1  0  0  0  0
  4 41  1  0  0  0  0
  5 19  2  0  0  0  0
  6 21  2  0  0  0  0
  7 18  1  0  0  0  0
  7 20  1  0  0  0  0
  7 40  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 42  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 15  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  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 43  1  0  0  0  0
 24 26  2  0  0  0  0
 24 44  1  0  0  0  0
 25 27  2  0  0  0  0
 25 45  1  0  0  0  0
 26 27  1  0  0  0  0
 26 46  1  0  0  0  0
 27 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53377401

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
596

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABgAAAAAAAAAAAAAAAAASAAAAA0QAAAAAAAAEgBwAAAHgQQCAAADESh2AIziYLABgiMAiHSWACDAIBlCBkIiBEATMiIJjrgtZmGcYhuwQNo+eeY/H7OgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(benzoylcarbamothioylamino)-5-ethyl-5-methyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H20N2O4S2/c1-3-19(2)9-12-13(10-25-19)27-16(14(12)17(23)24)21-18(26)20-15(22)11-7-5-4-6-8-11/h4-8H,3,9-10H2,1-2H3,(H,23,24)(H2,20,21,22,26)

> <PUBCHEM_IUPAC_INCHIKEY>
BHXQPTQYAMMHQJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
404.08644947

> <PUBCHEM_MOLECULAR_FORMULA>
C19H20N2O4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
404.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1(CC2=C(CO1)SC(=C2C(=O)O)NC(=S)NC(=O)C3=CC=CC=C3)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1(CC2=C(CO1)SC(=C2C(=O)O)NC(=S)NC(=O)C3=CC=CC=C3)C

> <PUBCHEM_CACTVS_TPSA>
148

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
404.08644947

> <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  18  8
11  13  8
11  16  8
16  18  8
22  23  8
22  24  8
23  25  8
24  26  8
25  27  8
26  27  8
9  14  3

$$$$