1280844
  -OEChem-06191318462D

 42 44  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
    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
    8.7619   -2.4105    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
    9.2619   -3.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2619   -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
    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
    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
    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
   10.5719   -1.0075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1419   -2.4105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3819   -2.4105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9519   -3.8134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5719   -3.8134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 16  1  0  0  0  0
  2 18  2  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  4 17  1  0  0  0  0
  4 36  1  0  0  0  0
  5 17  2  0  0  0  0
  6 16  1  0  0  0  0
  6 18  1  0  0  0  0
  6 35  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 37  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 38  1  0  0  0  0
 21 23  2  0  0  0  0
 21 39  1  0  0  0  0
 22 24  2  0  0  0  0
 22 40  1  0  0  0  0
 23 24  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1280844

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
494

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABgAAAAAAAAAAAAAAAAASAAAAA0QAAAAAAAAEgBwAAAHgQQCAAADEyh2AIzyYLABgiMAiTSSACDAIBlChkIiBEAbMiIJjrgtZmGcYhu0ANo+WeYfB5OgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H18N2O3S2/c1-17(2)8-11-12(9-22-17)24-14(13(11)15(20)21)19-16(23)18-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H,20,21)(H2,18,19,23)

> <PUBCHEM_IUPAC_INCHIKEY>
LEQCXQMANHJLGJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
362.075884

> <PUBCHEM_MOLECULAR_FORMULA>
C17H18N2O3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
362.46642

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(CC2=C(CO1)SC(=C2C(=O)O)NC(=S)NC3=CC=CC=C3)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(CC2=C(CO1)SC(=C2C(=O)O)NC(=S)NC3=CC=CC=C3)C

> <PUBCHEM_CACTVS_TPSA>
131

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
362.075884

> <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>
7

> <PUBCHEM_COORDINATE_TYPE>
1
3

> <PUBCHEM_BONDANNOTATIONS>
1  11  8
1  16  8
10  11  8
10  15  8
15  16  8
19  20  8
19  21  8
20  22  8
21  23  8
22  24  8
23  24  8

$$$$