1068266
  -OEChem-04232408572D

 53 55  0     1  0  0  0  0  0999 V2000
    6.1783   -1.6029    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -2.5302    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -1.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8211    1.7014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4674    1.1633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -3.3962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.7982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -1.6642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -0.2982    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3660    0.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320   -0.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -0.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320   -1.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.5679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660   -1.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1783    0.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4889    0.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -1.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1318    2.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4639    3.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -2.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -2.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -1.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -3.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -1.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -3.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619   -2.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7646    0.6768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9675    0.6768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6077    0.3124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9174   -0.0861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5369    0.8779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6900    1.1048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631    0.2579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9675   -2.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7646   -2.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.8542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.7011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.4742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719   -0.2612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6787    2.3599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5143    3.1398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719   -1.1272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9254    3.8103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0498    3.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0024    2.9822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9519   -1.1272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9519   -3.9332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5719   -1.1272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5719   -3.9332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3819   -2.5302    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  9  1  0  0  0  0
  3 15  1  0  0  0  0
  4 19  1  0  0  0  0
  4 21  1  0  0  0  0
  5 19  2  0  0  0  0
  6 23  2  0  0  0  0
  7 18  1  0  0  0  0
  7 20  1  0  0  0  0
  7 42  1  0  0  0  0
  8 20  1  0  0  0  0
  8 23  1  0  0  0  0
  8 45  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  6  0  0  0
 10 11  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 21 22  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 49  1  0  0  0  0
 26 28  2  0  0  0  0
 26 50  1  0  0  0  0
 27 29  2  0  0  0  0
 27 51  1  0  0  0  0
 28 29  1  0  0  0  0
 28 52  1  0  0  0  0
 29 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1068266

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
626

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABgAAAAAAAAAAAAAAAAASAAAAA0QAAAAAAAAEgBwAAAHgQQAAAADESh2AIziYLABAiMAiHSWACDAIBlCBkIiBEATMiIJjrgtZmGMYhuwQNo6eeY/H7OgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H24N2O4S2/c1-4-21(3)11-14-15(12-27-21)29-18(16(14)19(25)26-5-2)23-20(28)22-17(24)13-9-7-6-8-10-13/h6-10H,4-5,11-12H2,1-3H3,(H2,22,23,24,28)/t21-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GYQKSCDSDWSHOB-NRFANRHFSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
432.11774960

> <PUBCHEM_MOLECULAR_FORMULA>
C21H24N2O4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
432.6

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

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

> <PUBCHEM_CACTVS_TPSA>
137

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
432.11774960

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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  13  8
1  18  8
11  13  8
11  16  8
16  18  8
24  25  8
24  26  8
25  27  8
26  28  8
27  29  8
28  29  8
9  14  6

$$$$