53377400
  -OEChem-05072401372D

 47 49  0     0  0  0  0  0  0999 V2000
    5.6783   -0.6171    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2619   -1.5444    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3211    2.6872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9674    2.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7619   -2.4105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2619    0.1876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7619   -0.6784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -0.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    1.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6783    0.9923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9889    1.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -1.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2619   -1.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -2.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7619   -2.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -0.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -1.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7619   -0.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -3.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646    1.6626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675    1.6626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675   -1.2873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646   -1.2873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    0.6876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369    1.8636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    2.0906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631    1.2436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5719    0.7245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5137    3.2765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0719   -0.1415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4519   -2.9474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4519   -0.1415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8819   -1.5444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0719   -0.1415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7249   -3.5865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5719   -3.8134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7988   -2.9665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 17  1  0  0  0  0
  2 19  2  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  4 18  1  0  0  0  0
  4 39  1  0  0  0  0
  5 18  2  0  0  0  0
  6 20  2  0  0  0  0
  7 17  1  0  0  0  0
  7 19  1  0  0  0  0
  7 38  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 40  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  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 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  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
 15 37  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  2  0  0  0  0
 22 23  2  0  0  0  0
 22 41  1  0  0  0  0
 23 25  1  0  0  0  0
 23 27  1  0  0  0  0
 24 26  1  0  0  0  0
 24 42  1  0  0  0  0
 25 26  2  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53377400

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
613

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABgAAAAAAAAAAAAAAAAASAAAAA0QAAAAAAAAEgBwAAAHgQQCAAADESh2AIziYLABgiMAiHSWACDAIBlCBkIiBEATMiIJjrgtZmGcYhuwQNo+eeY/F7OgAACAAAAAAAAAAQAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5,5-dimethyl-2-[(3-methylbenzoyl)carbamothioylamino]-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
5,5-dimethyl-2-[[[[(3-methylphenyl)-oxomethyl]amino]-sulfanylidenemethyl]amino]-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
5,5-dimethyl-2-[(3-methylbenzoyl)carbamothioylamino]-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
5,5-dimethyl-2-[(3-methylbenzoyl)carbamothioylamino]-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5,5-dimethyl-2-[(3-methylphenyl)carbonylcarbamothioylamino]-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5,5-dimethyl-2-(m-toluoylthiocarbamoylamino)-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid

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

> <PUBCHEM_IUPAC_INCHIKEY>
ASIHSMHHYKLLCA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
404.08644947

> <PUBCHEM_MOLECULAR_FORMULA>
C19H20N2O4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
404.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=CC=C1)C(=O)NC(=S)NC2=C(C3=C(S2)COC(C3)(C)C)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=CC=C1)C(=O)NC(=S)NC2=C(C3=C(S2)COC(C3)(C)C)C(=O)O

> <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>
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  12  8
1  17  8
11  12  8
11  16  8
16  17  8
21  22  8
21  24  8
22  23  8
23  25  8
24  26  8
25  26  8

$$$$