55994
  -OEChem-05012417212D

 46 47  0     1  0  0  0  0  0999 V2000
    9.6514   -2.4816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    1.8043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1216   -1.9816    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1216   -2.9816    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1705   -1.6726    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1705   -3.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5827   -2.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0678   -1.6769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0678   -3.2863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8615   -0.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6514   -2.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8834   -0.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5743    0.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5962    0.6454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2872    1.5964    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.9563    2.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6473    3.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1224   -1.3616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1224   -3.6016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6089   -1.2342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6336   -3.6006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4227   -3.8570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1220   -2.0667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1220   -2.8965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6052   -1.3676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8168   -1.1100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8168   -3.8532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6052   -3.5956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4755   -0.6352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8831   -0.1019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2694   -0.5999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8617   -1.1332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1883    0.5237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5960    1.0571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9822    0.5591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5745    0.0257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8723    1.1357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3380    1.8510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5037    2.6306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2369    3.4822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4557    3.8803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0576    3.0990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5897    2.9470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084    3.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    2.5638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 15  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 11  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 12 13  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 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 15 38  1  0  0  0  0
 16 17  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55994

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
274

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYMAAAAAAAAAAAAYAAAAAAAAGgAAAAAADRSggAICAAAABAAIAIAQAAAAAAAAAAAAAAEAAAAAABIAAAAAAAAEAAAAAAGIyOCOgAAAAAAAAAAAAAAAAAAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(5-methoxyheptyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
4-(5-methoxyheptyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-(5-methoxyheptyl)-3,3<I>a</I>,4,5,6,6<I>a</I>-hexahydro-1<I>H</I>-pentalen-2-one

> <PUBCHEM_IUPAC_NAME>
4-(5-methoxyheptyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(5-methoxyheptyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(5-methoxyheptyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H28O2/c1-3-15(18-2)7-5-4-6-12-8-9-13-10-14(17)11-16(12)13/h12-13,15-16H,3-11H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
KDULJHFMZBRAHO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
252.208930132

> <PUBCHEM_MOLECULAR_FORMULA>
C16H28O2

> <PUBCHEM_MOLECULAR_WEIGHT>
252.39

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(CCCCC1CCC2C1CC(=O)C2)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(CCCCC1CCC2C1CC(=O)C2)OC

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
252.208930132

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
15  16  3
3  8  3
4  6  3
5  10  3

$$$$