2936814
  -OEChem-05102405192D

 49 51  0     1  0  0  0  0  0999 V2000
    6.4103   -2.0359    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6995    0.7303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9939   -2.9632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9939   -1.2312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7312    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981   -0.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103   -0.4264    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
    2.8660    0.7688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939   -1.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7210    0.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4939   -2.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3638    2.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4939   -2.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6960    2.9632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9939   -1.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9939   -2.9632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9939   -1.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9939   -2.9632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4939   -2.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.0412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    0.2438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    0.2438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -2.7061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -2.7061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.1942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.0412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.2681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    0.7688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    0.7688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3039   -0.6942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9107    1.9269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7464    2.7068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1574    3.3773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2819    3.4247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2345    2.5492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6839   -0.6942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6839   -3.5002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3039   -0.6942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3039   -3.5002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1139   -2.0972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 16  1  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  0  0  0  0
  3 17  1  0  0  0  0
  3 19  1  0  0  0  0
  4 17  2  0  0  0  0
  5 18  2  0  0  0  0
  6 16  1  0  0  0  0
  6 18  1  0  0  0  0
  6 39  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  2  0  0  0  0
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 11 12  1  0  0  0  0
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 13 17  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  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
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 24  1  0  0  0  0
 22 45  1  0  0  0  0
 23 25  2  0  0  0  0
 23 46  1  0  0  0  0
 24 26  2  0  0  0  0
 24 47  1  0  0  0  0
 25 26  1  0  0  0  0
 25 48  1  0  0  0  0
 26 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2936814

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
506

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OABAAAAAAAAAAAAAAAAAASAAAAA0QAAAAAAAAEgBwAAAHgQQAAAADRSh2AIyiYLABAiMAiHSWACDAIBlCBkIiBEATMgIJjrgtZmGMYhmxAHo6ceY/G7OgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H23NO4S/c1-4-24-20(23)17-14-10-15(12(2)3)25-11-16(14)26-19(17)21-18(22)13-8-6-5-7-9-13/h5-9,12,15H,4,10-11H2,1-3H3,(H,21,22)

> <PUBCHEM_IUPAC_INCHIKEY>
UYICLJRDPBAFAM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.7

> <PUBCHEM_EXACT_MASS>
373.13477939

> <PUBCHEM_MOLECULAR_FORMULA>
C20H23NO4S

> <PUBCHEM_MOLECULAR_WEIGHT>
373.5

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

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

> <PUBCHEM_CACTVS_TPSA>
92.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
373.13477939

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  11  8
1  16  8
10  11  8
10  13  8
13  16  8
20  22  8
20  23  8
22  24  8
23  25  8
24  26  8
25  26  8
7  9  3

$$$$