4021743
  -OEChem-05092401112D

 45 46  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
    9.2619   -1.9774    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
   10.2619   -1.9774    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
   10.7619   -2.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7619   -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
    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
    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
   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
   10.1793   -3.0555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8695   -3.4541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7619   -3.4635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3819   -2.8435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7619   -2.2235    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 45  1  0  0  0  0
  4 16  2  0  0  0  0
  5 20  2  0  0  0  0
  6 15  1  0  0  0  0
  6 20  1  0  0  0  0
  6 33  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 23  1  0  0  0  0
  8 24  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 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  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 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 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 20  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 21  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 21 22  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4021743

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
426

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OABAAAAAAAAAAAAAAAAAASAAAAAkAAAAAAAAAEgBgAAAHgQQCAAADESh2AICiYLABgiMAgHQWACDAIBlCBkAiBEATMgIJjrgtJmGUYhm1AHo+UeYfB5OgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H23NO4S/c1-4-5-6-7-12(18)17-14-13(15(19)20)10-8-16(2,3)21-9-11(10)22-14/h4-9H2,1-3H3,(H,17,18)(H,19,20)

> <PUBCHEM_IUPAC_INCHIKEY>
DWVMAYLIKCQKQX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
325.13477939

> <PUBCHEM_MOLECULAR_FORMULA>
C16H23NO4S

> <PUBCHEM_MOLECULAR_WEIGHT>
325.4

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

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

> <PUBCHEM_CACTVS_TPSA>
104

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
325.13477939

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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

$$$$