1127423
  -OEChem-05142407282D

 50 52  0     0  0  0  0  0  0999 V2000
    5.6783   -1.1699    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.8651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3211    2.1344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9674    1.5963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2619   -2.0972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7619   -2.9632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2619   -0.3651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -0.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    1.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6783    0.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9889    1.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -1.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7619   -1.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6318    3.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -2.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -0.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9639    3.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2619   -2.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2619   -0.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -1.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -3.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646    1.1098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675    1.1098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675   -1.8401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646   -1.8401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    0.1349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369    1.3109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    1.5378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631    0.6909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5719    0.1718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1787    2.7929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0143    3.5728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9519    0.1718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4254    4.2433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5498    4.2907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5024    3.4152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5719   -2.6341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5719    0.1718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3819   -1.2312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7249   -4.1392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719   -4.3662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7988   -3.5192    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  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3 17  1  0  0  0  0
  3 20  1  0  0  0  0
  4 17  2  0  0  0  0
  5 18  2  0  0  0  0
  6 21  1  0  0  0  0
  6 27  1  0  0  0  0
  7 16  1  0  0  0  0
  7 18  1  0  0  0  0
  7 38  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 26  1  0  0  0  0
 24 45  1  0  0  0  0
 25 26  2  0  0  0  0
 25 46  1  0  0  0  0
 26 47  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1127423

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
555

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OABAAAAAAAAAAAAAAAAAASAAAAA0QAAAAAAAAEgBwAAAHgQQAAAADESh2AIyj4LABAiMAiHSWACDCIBlKBkIiBEGTMgMJj7ktZuGMehm5BHo6ceY/D7OgAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 2-[(2-methoxybenzoyl)amino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[(2-methoxyphenyl)-oxomethyl]amino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 2-[(2-methoxybenzoyl)amino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate

> <PUBCHEM_IUPAC_NAME>
ethyl 2-[(2-methoxybenzoyl)amino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 2-[(2-methoxyphenyl)carbonylamino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5,5-dimethyl-2-(o-anisoylamino)-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H23NO5S/c1-5-25-19(23)16-13-10-20(2,3)26-11-15(13)27-18(16)21-17(22)12-8-6-7-9-14(12)24-4/h6-9H,5,10-11H2,1-4H3,(H,21,22)

> <PUBCHEM_IUPAC_INCHIKEY>
ILRHJFZIZFYDJV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
389.12969401

> <PUBCHEM_MOLECULAR_FORMULA>
C20H23NO5S

> <PUBCHEM_MOLECULAR_WEIGHT>
389.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1=C(SC2=C1CC(OC2)(C)C)NC(=O)C3=CC=CC=C3OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1=C(SC2=C1CC(OC2)(C)C)NC(=O)C3=CC=CC=C3OC

> <PUBCHEM_CACTVS_TPSA>
102

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
389.12969401

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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  11  8
1  16  8
10  11  8
10  15  8
15  16  8
19  21  8
19  22  8
21  24  8
22  25  8
24  26  8
25  26  8

$$$$