34253616
  -OEChem-04242406152D

 56 58  0     1  0  0  0  0  0999 V2000
    6.1783   -3.4617    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8426   -0.3636    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -2.1569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -3.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -1.7909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4854    1.3312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4889   -0.9017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1318    0.7931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -3.1569    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3660   -3.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -3.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320   -3.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320   -2.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660   -1.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -4.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1783   -1.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -2.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -2.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8211   -0.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -3.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -4.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4639    1.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -4.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7746    2.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1067    3.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7531    2.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4174    4.1828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0637    3.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3959    4.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9675   -4.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7646   -4.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9174   -3.3690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6077   -3.7675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7646   -1.1820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9675   -1.1820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631   -3.7130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6900   -4.5599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5369   -4.3330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.9809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.7540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.6009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0956   -0.7738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8445   -3.3109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1542   -2.9124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7384    0.9210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1793   -4.6010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8695   -4.9996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -5.0090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3819   -4.3890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -3.7690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    3.1044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1671    2.2327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0033    4.6442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6704    3.7726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5885    4.9783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  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 16  1  0  0  0  0
  7 20  1  0  0  0  0
  7 43  1  0  0  0  0
  8 20  1  0  0  0  0
  8 23  1  0  0  0  0
  8 46  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  6  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 17  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 16  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
 15 39  1  0  0  0  0
 16 18  2  0  0  0  0
 17 40  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
 21 22  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 24  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 25  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 52  1  0  0  0  0
 27 29  2  0  0  0  0
 27 53  1  0  0  0  0
 28 30  2  0  0  0  0
 28 54  1  0  0  0  0
 29 30  1  0  0  0  0
 29 55  1  0  0  0  0
 30 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
34253616

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
641

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABgAAAAAAAAAAAAAAAAASAAAAA0QAAAAAAAAEgBwAAAHgQQAAAADEyh2AIzyYLABAiMAiXSWACDAIAlCBkIiBUATMiIJjrgtZmGMYxuwQNo6eeY/PuOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
propyl (6R)-3-(benzoylcarbamothioylamino)-6-ethyl-6-methyl-4,7-dihydrothieno[3,2-c]pyran-2-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
(6R)-3-[[benzamido(sulfanylidene)methyl]amino]-6-ethyl-6-methyl-4,7-dihydrothieno[3,2-c]pyran-2-carboxylic acid propyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
propyl (6<I>R</I>)-3-(benzoylcarbamothioylamino)-6-ethyl-6-methyl-4,7-dihydrothieno[3,2-c]pyran-2-carboxylate

> <PUBCHEM_IUPAC_NAME>
propyl (6R)-3-(benzoylcarbamothioylamino)-6-ethyl-6-methyl-4,7-dihydrothieno[3,2-c]pyran-2-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
propyl (6R)-6-ethyl-6-methyl-3-(phenylcarbonylcarbamothioylamino)-4,7-dihydrothieno[3,2-c]pyran-2-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6R)-3-(benzoylthiocarbamoylamino)-6-ethyl-6-methyl-4,7-dihydrothieno[3,2-c]pyran-2-carboxylic acid propyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H26N2O4S2/c1-4-11-27-20(26)18-17(15-13-28-22(3,5-2)12-16(15)30-18)23-21(29)24-19(25)14-9-7-6-8-10-14/h6-10H,4-5,11-13H2,1-3H3,(H2,23,24,25,29)/t22-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XOUUMQFFNNKDLI-JOCHJYFZSA-N

> <PUBCHEM_XLOGP3_AA>
5.1

> <PUBCHEM_EXACT_MASS>
446.13339966

> <PUBCHEM_MOLECULAR_FORMULA>
C22H26N2O4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
446.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCOC(=O)C1=C(C2=C(S1)CC(OC2)(C)CC)NC(=S)NC(=O)C3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCOC(=O)C1=C(C2=C(S1)C[C@@](OC2)(C)CC)NC(=S)NC(=O)C3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
137

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
446.13339966

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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  18  8
12  13  8
13  16  8
16  18  8
25  26  8
25  27  8
26  28  8
27  29  8
28  30  8
29  30  8
9  15  6

$$$$