22299160
  -OEChem-04262402252D

 39 40  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
    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
    7.2619   -2.4105    0.0000 O   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
    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
    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
    5.6783    0.1263    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
    7.7619   -1.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7619   -1.5444    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
   10.2619   -2.4105    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
    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
    9.3445   -1.3324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6542   -0.9339    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
    5.5137    2.4105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2619   -3.0305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8819   -2.4105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2619   -1.7905    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 36  1  0  0  0  0
  4 16  2  0  0  0  0
  5 17  2  0  0  0  0
  6 15  1  0  0  0  0
  6 17  1  0  0  0  0
  6 31  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 21  1  0  0  0  0
  8 22  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 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  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
 18 19  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 20  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22299160

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
399

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByOABAAAAAAAAAAAAAAAAAASAAAAAkAAAAAAAAAEgBgAAAHgQQCAAADESh2AICiYLABgiMAgHQWACDAIBlCBkAiBEATMgIJjrgtJmGUYhm1AHo+UeYfB5OgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H19NO4S/c1-4-5-10(16)15-12-11(13(17)18)8-6-14(2,3)19-7-9(8)20-12/h4-7H2,1-3H3,(H,15,16)(H,17,18)

> <PUBCHEM_IUPAC_INCHIKEY>
SFUUQWZQUCJNJT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
297.10347926

> <PUBCHEM_MOLECULAR_FORMULA>
C14H19NO4S

> <PUBCHEM_MOLECULAR_WEIGHT>
297.37

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

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

> <PUBCHEM_CACTVS_TPSA>
104

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
297.10347926

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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

$$$$