1349746
  -OEChem-05082410342D

 51 53  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
    7.7619   -0.3651    0.0000 N   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
    3.5000    0.1349    0.0000 C   0  0  2  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
    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
    3.0000    1.0009    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
    6.1783    0.4396    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
    6.7619   -0.3651    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
    8.2619   -1.2312    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
    9.7619   -2.0972    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
    9.2619   -2.9632    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
    9.7619   -3.8292    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
    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
    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
    3.5369    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
    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
    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
    9.5719   -0.6942    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
   11.0719   -1.5602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6419   -2.9632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8819   -2.9632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4519   -4.3662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0719   -4.3662    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  8  1  0  0  0  0
  3 14  1  0  0  0  0
  4 18  1  0  0  0  0
  4 20  1  0  0  0  0
  5 18  2  0  0  0  0
  6 17  1  0  0  0  0
  6 19  1  0  0  0  0
  6 40  1  0  0  0  0
  7 19  1  0  0  0  0
  7 22  1  0  0  0  0
  7 43  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  6  0  0  0
  9 10  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  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
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 20 21  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 47  1  0  0  0  0
 24 26  2  0  0  0  0
 24 48  1  0  0  0  0
 25 27  2  0  0  0  0
 25 49  1  0  0  0  0
 26 27  1  0  0  0  0
 26 50  1  0  0  0  0
 27 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1349746

> <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>
AAADceB7MABgAAAAAAAAAAAAAAAAASAAAAA0QAAAAAAAAEgBwAAAHgQQAAAADEyh2AIzyYLABAiMAiTSSACDAIBlChkIiBEAbMiIJjrgtZmGMYhu0ANo6WeY/H7OgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(5S)-2-[[anilino(sulfanylidene)methyl]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>)-5-ethyl-5-methyl-2-(phenylcarbamothioylamino)-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H24N2O3S2/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/h6-10H,4-5,11-12H2,1-3H3,(H2,21,22,26)/t20-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WFEAWYSRQJYMJH-FQEVSTJZSA-N

> <PUBCHEM_XLOGP3_AA>
4.7

> <PUBCHEM_EXACT_MASS>
404.12283498

> <PUBCHEM_MOLECULAR_FORMULA>
C20H24N2O3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
404.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1(CC2=C(CO1)SC(=C2C(=O)OCC)NC(=S)NC3=CC=CC=C3)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[C@]1(CC2=C(CO1)SC(=C2C(=O)OCC)NC(=S)NC3=CC=CC=C3)C

> <PUBCHEM_CACTVS_TPSA>
120

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
404.12283498

> <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  12  8
1  17  8
10  12  8
10  15  8
15  17  8
22  23  8
22  24  8
23  25  8
24  26  8
25  27  8
26  27  8
8  13  6

$$$$