8071937
  -OEChem-05072413392D

 48 50  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
   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
    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
   11.7619   -1.5444    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
    7.7619   -1.5444    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
    5.9889    1.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0719   -2.0814    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
    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
   11.7619   -2.1644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3819   -1.5444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7619   -0.9244    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 17  1  0  0  0  0
  1 23  1  0  0  0  0
  2 13  1  0  0  0  0
  2 18  1  0  0  0  0
  3 20  2  0  0  0  0
  4 24  1  0  0  0  0
  4 48  1  0  0  0  0
  5 24  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 20  1  0  0  0  0
  7 20  1  0  0  0  0
  7 23  1  0  0  0  0
  7 47  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 18  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 23  2  0  0  0  0
 19 24  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8071937

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
505

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAASAAAAAsSAAAAAAAAEgBgAAAHgQQCAAADUTh2AYDiYPABgiMAgDQWACDAIBlCBkAiBEITMiIJjrgtJmGUYhuxgPo+WeYfB5OgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H24N2O4S/c1-10-4-6-19(7-5-10)16(22)18-14-13(15(20)21)11-8-17(2,3)23-9-12(11)24-14/h10H,4-9H2,1-3H3,(H,18,22)(H,20,21)

> <PUBCHEM_IUPAC_INCHIKEY>
BZDPWWSLVGOAKS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
352.14567842

> <PUBCHEM_MOLECULAR_FORMULA>
C17H24N2O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
352.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCN(CC1)C(=O)NC2=C(C3=C(S2)COC(C3)(C)C)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CCN(CC1)C(=O)NC2=C(C3=C(S2)COC(C3)(C)C)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
107

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
352.14567842

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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  17  8
1  23  8
15  17  8
15  19  8
19  23  8

$$$$