23939659
  -OEChem-05112422232D

 42 43  0     0  0  0  0  0  0999 V2000
    5.6783   -1.0501    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.7454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3211    2.2542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9674    1.7161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2619   -1.9774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2619   -0.2454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.7546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -0.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    1.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6783    0.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9889    1.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7619   -1.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -1.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -1.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2619   -1.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -2.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646    1.2296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675    1.2296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675   -1.7204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646   -1.7204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    0.2546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369    1.4306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    1.6576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631    0.8106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5719    0.2915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3445   -0.8994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6542   -0.5008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6793   -2.1895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3695   -2.5880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8445   -1.7654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1542   -1.3669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2249   -3.1535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0719   -3.3804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2988   -2.5335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5137    2.8435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 15  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  3 16  1  0  0  0  0
  3 42  1  0  0  0  0
  4 16  2  0  0  0  0
  5 18  2  0  0  0  0
  6 15  1  0  0  0  0
  6 18  1  0  0  0  0
  6 32  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 19 20  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 21  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23939659

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
413

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByOABAAAAAAAAAAAAAAAAAASAAAAAkAAAAAAAAAEgBgAAAHgQQCAAADESh2AICiYLABgiMAgHQWACDAIBlCBkAiBEATMgIJjrgtJmGUYhm1AHo+UeYfB5OgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H21NO4S/c1-4-5-6-11(17)16-13-12(14(18)19)9-7-15(2,3)20-8-10(9)21-13/h4-8H2,1-3H3,(H,16,17)(H,18,19)

> <PUBCHEM_IUPAC_INCHIKEY>
WPXJTQKRRCSQNH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
311.11912932

> <PUBCHEM_MOLECULAR_FORMULA>
C15H21NO4S

> <PUBCHEM_MOLECULAR_WEIGHT>
311.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCC(=O)NC1=C(C2=C(S1)COC(C2)(C)C)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC(=O)NC1=C(C2=C(S1)COC(C2)(C)C)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
104

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
311.11912932

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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  10  8
1  15  8
14  15  8
9  10  8
9  14  8

$$$$