53377398
  -OEChem-05052417412D

 41 43  0     0  0  0  0  0  0999 V2000
    5.6783   -1.0501    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2619   -1.9774    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.8497   -1.1684    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.7454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3211    2.2542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9674    1.7161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7619   -2.8435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2619   -0.2454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7619   -1.1114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.7546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -0.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    1.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6783    0.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9889    1.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -1.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -1.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2619   -1.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8497   -2.7865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8007   -2.4774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8007   -1.4774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646    1.2296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675    1.2296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675   -1.7204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646   -1.7204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    0.2546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369    1.4306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    1.6576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631    0.8106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5719    0.2915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5137    2.8435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0719   -0.5745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6581   -3.3761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3023   -2.8419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3023   -1.1130    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 22  1  0  0  0  0
  3 25  1  0  0  0  0
  4 10  1  0  0  0  0
  4 14  1  0  0  0  0
  5 19  1  0  0  0  0
  5 37  1  0  0  0  0
  6 19  2  0  0  0  0
  7 21  2  0  0  0  0
  8 18  1  0  0  0  0
  8 20  1  0  0  0  0
  8 36  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 38  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  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 39  1  0  0  0  0
 24 25  2  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53377398

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
572

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABgAAAAAAAAAAAAAAAAASJAAAAkAAAAAAAAAEgB4AAAHgQQCAAADESl2AKziYLABgiMAiHSWACDAIBlCBlIiBkATMiIJjrgtZmGUYhuwQNo+eeYfB5OgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
5,5-dimethyl-2-[[[[oxo(thiophen-2-yl)methyl]amino]-sulfanylidenemethyl]amino]-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H16N2O4S3/c1-16(2)6-8-10(7-22-16)25-13(11(8)14(20)21)18-15(23)17-12(19)9-4-3-5-24-9/h3-5H,6-7H2,1-2H3,(H,20,21)(H2,17,18,19,23)

> <PUBCHEM_IUPAC_INCHIKEY>
GSBRCMRXWNQFFX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
396.02722052

> <PUBCHEM_MOLECULAR_FORMULA>
C16H16N2O4S3

> <PUBCHEM_MOLECULAR_WEIGHT>
396.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(CC2=C(CO1)SC(=C2C(=O)O)NC(=S)NC(=O)C3=CC=CS3)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(CC2=C(CO1)SC(=C2C(=O)O)NC(=S)NC(=O)C3=CC=CS3)C

> <PUBCHEM_CACTVS_TPSA>
176

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
396.02722052

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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  13  8
1  18  8
12  13  8
12  17  8
17  18  8
22  23  8
23  24  8
24  25  8
3  22  8
3  25  8

$$$$