53377396
  -OEChem-05042415102D

 50 52  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
    3.0000   -0.7454    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
    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   -1.1114    0.0000 N   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
   10.2619   -1.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -2.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -1.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7619   -2.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7619   -1.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -1.9774    0.0000 C   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
    9.2619   -1.9774    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
    7.7619   -1.1114    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
    9.9519   -2.5144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1793   -3.0555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8695   -3.4541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8695   -0.5008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1793   -0.8994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6542   -3.4541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3445   -3.0555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3445   -0.8994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6542   -0.5008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7368   -2.3760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7368   -1.5789    0.0000 H   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
    9.0719   -0.5745    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
  1 19  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  2  0  0  0  0
  3 15  1  0  0  0  0
  3 20  1  0  0  0  0
  4 18  2  0  0  0  0
  5 26  1  0  0  0  0
  5 50  1  0  0  0  0
  6 26  2  0  0  0  0
  7 18  1  0  0  0  0
  7 25  1  0  0  0  0
  7 48  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 49  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 16 17  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 19  2  0  0  0  0
 17 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 24  2  0  0  0  0
 23 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53377396

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
578

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABgAAAAAAAAAAAAAAAAASAAAAA0QAAAAAAAAEgBgAAAHgQQCAAADUSh2AIDiYLABgiMAgHQWACDAIBlCBkAiBEATMiIJjrgtJmGUYhu0QNo+WeY/B7OgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H24N2O4S2/c1-18(2)8-11-12(9-24-18)26-15(13(11)16(22)23)20-17(25)19-14(21)10-6-4-3-5-7-10/h10H,3-9H2,1-2H3,(H,22,23)(H2,19,20,21,25)

> <PUBCHEM_IUPAC_INCHIKEY>
LDGJOEWUFPZGEL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
396.11774960

> <PUBCHEM_MOLECULAR_FORMULA>
C18H24N2O4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
396.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(CC2=C(CO1)SC(=C2C(=O)O)NC(=S)NC(=O)C3CCCCC3)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(CC2=C(CO1)SC(=C2C(=O)O)NC(=S)NC(=O)C3CCCCC3)C

> <PUBCHEM_CACTVS_TPSA>
148

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
396.11774960

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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  19  8
1  24  8
17  19  8
17  23  8
23  24  8

$$$$