40636747
  -OEChem-04262408182D

 57 59  0     1  0  0  0  0  0999 V2000
    6.1783   -1.1699    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -2.0972    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -0.8651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8211    2.1344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4674    1.5963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -1.2312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.3651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.1349    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7619   -2.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -2.9632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -2.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660    0.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -3.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -2.9632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -3.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320    0.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    0.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320   -0.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660   -1.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1783    0.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -1.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4889    1.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1318    3.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4639    3.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1419   -2.0972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7869   -2.5647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7869   -3.3617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3445   -1.8851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6542   -1.4866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7646    1.1098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9675    1.1098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1793   -4.0413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8695   -4.4398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7368   -3.3617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7368   -2.5647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6542   -4.4398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3445   -4.0413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6077    0.7454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9174    0.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9675   -1.8401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7646   -1.8401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5369    1.3109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6900    1.5378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631    0.6909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719   -0.6942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.4212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.2681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.0412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719    0.1718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6787    2.7929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5143    3.5728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9254    4.2433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0498    4.2907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0024    3.4152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 22  1  0  0  0  0
  2 24  2  0  0  0  0
  3  8  1  0  0  0  0
  3 19  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5 25  2  0  0  0  0
  6  9  1  0  0  0  0
  6 24  1  0  0  0  0
  6 48  1  0  0  0  0
  7 22  1  0  0  0  0
  7 24  1  0  0  0  0
  7 52  1  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  8 20  1  6  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
 10 13  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 14  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 16  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 18  2  0  0  0  0
 16 21  1  0  0  0  0
 17 23  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 19  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 22  2  0  0  0  0
 21 25  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
 26 27  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 27 55  1  0  0  0  0
 27 56  1  0  0  0  0
 27 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
40636747

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
541

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABgAAAAAAAAAAAAAAAAASAAAAA0QAAAAAAAAEgBgAAAHgQQAAAADGzh2AYDiYLABAiMAgDQSACDAIBlCBkAiJEITMiIJjrgtJmGEYhu0ANo6WeY/H7OgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl (5S)-2-(cyclohexylcarbamothioylamino)-5-ethyl-5-methyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
(5S)-2-[[(cyclohexylamino)-sulfanylidenemethyl]amino]-5-ethyl-5-methyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl (5<I>S</I>)-2-(cyclohexylcarbamothioylamino)-5-ethyl-5-methyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate

> <PUBCHEM_IUPAC_NAME>
ethyl (5S)-2-(cyclohexylcarbamothioylamino)-5-ethyl-5-methyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl (5S)-2-(cyclohexylcarbamothioylamino)-5-ethyl-5-methyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H30N2O3S2/c1-4-20(3)11-14-15(12-25-20)27-17(16(14)18(23)24-5-2)22-19(26)21-13-9-7-6-8-10-13/h13H,4-12H2,1-3H3,(H2,21,22,26)/t20-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YKWRLARJBIHBJG-FQEVSTJZSA-N

> <PUBCHEM_XLOGP3_AA>
5

> <PUBCHEM_EXACT_MASS>
410.16978517

> <PUBCHEM_MOLECULAR_FORMULA>
C20H30N2O3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
410.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1(CC2=C(CO1)SC(=C2C(=O)OCC)NC(=S)NC3CCCCC3)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[C@]1(CC2=C(CO1)SC(=C2C(=O)OCC)NC(=S)NC3CCCCC3)C

> <PUBCHEM_CACTVS_TPSA>
120

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
410.16978517

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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  18  8
1  22  8
16  18  8
16  21  8
21  22  8
8  20  6

$$$$