1212809
  -OEChem-04192421492D

 53 55  0     1  0  0  0  0  0999 V2000
    6.4103   -1.6029    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.9939   -2.5302    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0531    1.7014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6995    1.1633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4939   -3.3962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9939   -0.7982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4939   -1.6642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2982    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5981    0.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103    0.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939   -0.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7210    0.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4939   -1.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3638    2.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6960    3.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9939   -2.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9939   -2.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4939   -1.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4939   -3.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4939   -1.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4939   -3.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9939   -2.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    0.6768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    0.6768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -2.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -2.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.2388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.6082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.8351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    1.2018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.8218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    1.2018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3039   -0.2612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9107    2.3599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7464    3.1398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8039   -1.1272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1574    3.8103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2819    3.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2345    2.9822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1839   -1.1272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1839   -3.9332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8039   -1.1272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8039   -3.9332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6139   -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 14  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 11  1  6  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  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>
1212809

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
610

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABgAAAAAAAAAAAAAAAAASAAAAA0QAAAAAAAAEgBwAAAHgQQAAAADRSh2AIziYLABAiMAiHSWACDAIBlCBkIiBEATMiIJjrgtZmGMYhuwQNo6eeY/G7OgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl (5S)-2-(benzoylcarbamothioylamino)-5-isopropyl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
(5S)-2-[[benzamido(sulfanylidene)methyl]amino]-5-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl (5<I>S</I>)-2-(benzoylcarbamothioylamino)-5-propan-2-yl-5,7-dihydro-4<I>H</I>-thieno[2,3-c]pyran-3-carboxylate

> <PUBCHEM_IUPAC_NAME>
ethyl (5S)-2-(benzoylcarbamothioylamino)-5-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl (5S)-2-(phenylcarbonylcarbamothioylamino)-5-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5S)-2-(benzoylthiocarbamoylamino)-5-isopropyl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H24N2O4S2/c1-4-26-20(25)17-14-10-15(12(2)3)27-11-16(14)29-19(17)23-21(28)22-18(24)13-8-6-5-7-9-13/h5-9,12,15H,4,10-11H2,1-3H3,(H2,22,23,24,28)/t15-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZMKPIAINRVCEQF-HNNXBMFYSA-N

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
432.11774960

> <PUBCHEM_MOLECULAR_FORMULA>
C21H24N2O4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
432.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1=C(SC2=C1CC(OC2)C(C)C)NC(=S)NC(=O)C3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1=C(SC2=C1C[C@H](OC2)C(C)C)NC(=S)NC(=O)C3=CC=CC=C3

> <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
12  13  8
12  15  8
15  18  8
24  25  8
24  26  8
25  27  8
26  28  8
27  29  8
28  29  8
9  11  6

$$$$