8030365
  -OEChem-05112406032D

 45 47  0     0  0  0  0  0  0999 V2000
    5.6783   -1.4832    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.1784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2619   -2.4105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3211    1.8211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9674    1.2831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7619   -1.5444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2619   -0.6784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -0.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -1.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2619   -2.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2619   -0.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -2.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -0.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -1.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6783    0.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    0.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -1.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9889    1.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646    0.7965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675    0.7965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2368   -1.9430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2368   -1.1459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1542   -3.0210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8445   -2.6225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8445   -0.4664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1542   -0.0678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6793   -2.6225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3695   -3.0210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3695   -0.0678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6793   -0.4664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675   -2.1534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646   -2.1534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -0.1784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369    0.9976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    1.2246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631    0.3776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5719   -0.1415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5137    2.4105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 21  1  0  0  0  0
  2  8  1  0  0  0  0
  2 17  1  0  0  0  0
  3 22  2  0  0  0  0
  4 23  1  0  0  0  0
  4 45  1  0  0  0  0
  5 23  2  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 22  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 44  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 16  2  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 21  2  0  0  0  0
 18 23  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8030365

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
479

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAASAAAAAsSAAAAAAAAEgBgAAAHgQQCAAADETh2AYDiYPABgiMAgDQWACDAIBlCBkAiBEITMiIJjrgtJmGUYhuxgPo+WeYfB5OgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5,5-dimethyl-2-(piperidine-1-carbonylamino)-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
5,5-dimethyl-2-[[oxo(1-piperidinyl)methyl]amino]-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
5,5-dimethyl-2-(piperidine-1-carbonylamino)-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
5,5-dimethyl-2-(piperidine-1-carbonylamino)-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5,5-dimethyl-2-(piperidin-1-ylcarbonylamino)-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5,5-dimethyl-2-(piperidine-1-carbonylamino)-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H22N2O4S/c1-16(2)8-10-11(9-22-16)23-13(12(10)14(19)20)17-15(21)18-6-4-3-5-7-18/h3-9H2,1-2H3,(H,17,21)(H,19,20)

> <PUBCHEM_IUPAC_INCHIKEY>
ORAGSMLQGSXAPA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
338.13002836

> <PUBCHEM_MOLECULAR_FORMULA>
C16H22N2O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
338.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(CC2=C(CO1)SC(=C2C(=O)O)NC(=O)N3CCCCC3)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(CC2=C(CO1)SC(=C2C(=O)O)NC(=O)N3CCCCC3)C

> <PUBCHEM_CACTVS_TPSA>
107

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
338.13002836

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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  16  8
1  21  8
10  16  8
10  18  8
18  21  8

$$$$