9548711
  -OEChem-05042413242D

 58 59  0     1  0  0  0  0  0999 V2000
    4.5981    1.0468    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5981    2.0468    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7320    0.5468    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4920    2.5815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920    0.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0468    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7320    2.5468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9820    3.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9820    3.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9532    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0000   -2.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5915    2.8968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.2368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0874    0.0423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8856    0.0331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.3568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    3.0217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    3.0217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0089    1.9615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6071    2.6513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    2.6294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    1.9391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6071    0.4423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0089    1.1321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781    0.0468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181    0.0468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -1.0358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -0.3455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5225    3.1494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2857    3.9937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4415    3.7570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5154    3.7578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6658    3.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    3.1254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.0837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.2368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.0099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -0.3706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -1.0609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -1.8706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -2.5609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -2.9901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.7632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -1.9163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -3.4532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.0732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -3.4532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  1  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 21  1  6  0  0  0
  3  6  1  0  0  0  0
  3 12  1  1  0  0  0
  3 22  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 10  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  1  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 16  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 17  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  6  0  0  0
 17 50  1  0  0  0  0
 18 20  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9548711

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
316

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4AAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAADAAAAAGAAAAAAADwCAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAEAgMAPgAAAAAAAAACAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4aR,5S,6S,8aS)-1,1,4a,6-tetramethyl-5-[(3R)-3-methylpentyl]decalin

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,2S,4aS,8aR)-2,5,5,8a-tetramethyl-1-[(3R)-3-methylpentyl]-1,2,3,4,4a,6,7,8-octahydronaphthalene

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>,2<I>S</I>,4<I>a</I><I>S</I>,8<I>a</I><I>R</I>)-2,5,5,8<I>a</I>-tetramethyl-1-[(3<I>R</I>)-3-methylpentyl]-1,2,3,4,4<I>a</I>,6,7,8-octahydronaphthalene

> <PUBCHEM_IUPAC_NAME>
(1S,2S,4aS,8aR)-2,5,5,8a-tetramethyl-1-[(3R)-3-methylpentyl]-1,2,3,4,4a,6,7,8-octahydronaphthalene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,2S,4aS,8aR)-2,5,5,8a-tetramethyl-1-[(3R)-3-methylpentyl]-1,2,3,4,4a,6,7,8-octahydronaphthalene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4aR,5S,6S,8aS)-1,1,4a,6-tetramethyl-5-[(3R)-3-methylpentyl]decalin

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H38/c1-7-15(2)9-11-17-16(3)10-12-18-19(4,5)13-8-14-20(17,18)6/h15-18H,7-14H2,1-6H3/t15-,16+,17+,18+,20-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LEWJAHURGICVRE-AISVETHESA-N

> <PUBCHEM_XLOGP3_AA>
8.6

> <PUBCHEM_EXACT_MASS>
278.297351212

> <PUBCHEM_MOLECULAR_FORMULA>
C20H38

> <PUBCHEM_MOLECULAR_WEIGHT>
278.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C)CCC1C(CCC2C1(CCCC2(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[C@@H](C)CC[C@H]1[C@H](CC[C@@H]2[C@@]1(CCCC2(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
0

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
278.297351212

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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  11  5
17  19  6
2  21  6
3  12  5
6  15  5

$$$$