23960291
  -OEChem-05142412242D

 44 46  0     0  0  0  0  0  0999 V2000
    5.6783   -0.6171    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3211    2.6872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9674    2.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2619   -1.5444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7619   -2.4105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2619    0.1876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -0.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    1.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6783    0.9923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9889    1.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7619   -0.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -1.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2619   -1.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2619    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -0.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -3.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646    1.6626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675    1.6626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675   -1.2873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646   -1.2873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    0.6876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369    1.8636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    2.0906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631    1.2436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5719    0.7245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5137    3.2765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9519    0.7245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5719   -2.0814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5719    0.7245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3819   -0.6784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7249   -3.5865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719   -3.8134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7988   -2.9665    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 37  1  0  0  0  0
  4 17  2  0  0  0  0
  5 18  2  0  0  0  0
  6 20  1  0  0  0  0
  6 25  1  0  0  0  0
  7 16  1  0  0  0  0
  7 18  1  0  0  0  0
  7 36  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 26  1  0  0  0  0
  9 27  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 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  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 16  2  0  0  0  0
 15 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 38  1  0  0  0  0
 22 24  1  0  0  0  0
 22 39  1  0  0  0  0
 23 24  2  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23960291

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
526

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OABAAAAAAAAAAAAAAAAAASAAAAA0QAAAAAAAAEgBwAAAHgQQCAAADESh2AIyj4LABgiMAiHSWACDCIBlKBkIiBEGTMgMJj7ktZuGcehm5BHo+ceY/D7OgAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H19NO5S/c1-18(2)8-11-13(9-24-18)25-16(14(11)17(21)22)19-15(20)10-6-4-5-7-12(10)23-3/h4-7H,8-9H2,1-3H3,(H,19,20)(H,21,22)

> <PUBCHEM_IUPAC_INCHIKEY>
OOHNXIFLCKCJHP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
361.09839388

> <PUBCHEM_MOLECULAR_FORMULA>
C18H19NO5S

> <PUBCHEM_MOLECULAR_WEIGHT>
361.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(CC2=C(CO1)SC(=C2C(=O)O)NC(=O)C3=CC=CC=C3OC)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(CC2=C(CO1)SC(=C2C(=O)O)NC(=O)C3=CC=CC=C3OC)C

> <PUBCHEM_CACTVS_TPSA>
113

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
361.09839388

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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  20  8
19  21  8
20  22  8
21  23  8
22  24  8
23  24  8

$$$$