25775311
  -OEChem-04232411092D

 57 59  0     1  0  0  0  0  0999 V2000
    6.4103   -0.7369    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.9939   -1.6642    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0531    2.5674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6995    2.0294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9939    0.0679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4939   -0.7982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5679    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5981    1.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.9321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103    0.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939    0.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7210    1.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4939   -0.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9939   -1.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3638    3.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9939   -1.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4939   -2.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6960    4.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4939   -2.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9939   -3.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9939   -3.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4939   -4.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4939   -4.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    1.5428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    1.5428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -1.4071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -1.4071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.1048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.2579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.0309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    2.0679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.6879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    2.0679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3039    0.6048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8039   -0.2612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4113   -1.8762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1016   -2.2748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5765   -1.4521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8863   -1.0536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9107    3.2259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7464    4.0059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1574    4.6763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2819    4.7237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2345    3.8482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8039   -1.9933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3739   -3.3962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6139   -3.3962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1839   -4.7992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8039   -4.7992    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 13  1  0  0  0  0
  4 18  1  0  0  0  0
  4 21  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 42  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 43  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  6  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 20 22  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 24  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 23  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 25 27  1  0  0  0  0
 25 53  1  0  0  0  0
 26 28  2  0  0  0  0
 26 54  1  0  0  0  0
 27 29  2  0  0  0  0
 27 55  1  0  0  0  0
 28 29  1  0  0  0  0
 28 56  1  0  0  0  0
 29 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25775311

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
554

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABgAAAAAAAAAAAAAAAAASAAAAA0QAAAAAAAAEgBwAAAHgQQAAAADRTh2AYziYLABAiMAiDSSACDAIBlCBkIiJEITMiIJjrgtZmGMYhu0ANo6WeY/O7OgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(5S)-2-[[(2-phenylethylamino)-sulfanylidenemethyl]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-(2-phenylethylcarbamothioylamino)-5-propan-2-yl-5,7-dihydro-4<I>H</I>-thieno[2,3-c]pyran-3-carboxylate

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H28N2O3S2/c1-4-26-21(25)19-16-12-17(14(2)3)27-13-18(16)29-20(19)24-22(28)23-11-10-15-8-6-5-7-9-15/h5-9,14,17H,4,10-13H2,1-3H3,(H2,23,24,28)/t17-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
IDSHCXZAECMYSX-KRWDZBQOSA-N

> <PUBCHEM_XLOGP3_AA>
5.4

> <PUBCHEM_EXACT_MASS>
432.15413511

> <PUBCHEM_MOLECULAR_FORMULA>
C22H28N2O3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
432.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1=C(SC2=C1CC(OC2)C(C)C)NC(=S)NCCC3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1=C(SC2=C1C[C@H](OC2)C(C)C)NC(=S)NCCC3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
120

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
432.15413511

> <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  12  8
1  17  8
11  12  8
11  14  8
14  17  8
23  25  8
23  26  8
25  27  8
26  28  8
27  29  8
28  29  8
8  10  6

$$$$