11770062
  -OEChem-06052403082D

 42 43  0     1  0  0  0  0  0999 V2000
    3.7320   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7320    0.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8660    0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8660   -1.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0000    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6260   -1.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6260    0.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    0.7742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7255    1.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    0.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -0.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -1.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2214   -1.7544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0196   -1.7637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6188    1.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7411   -1.3545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1429   -0.6647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220    2.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7082    0.2384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9319    1.0862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841    1.3099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  1 33  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  3 17  1  1  0  0  0
  4  6  1  0  0  0  0
  4  9  1  1  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  6  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 11  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 26  1  0  0  0  0
 10 13  2  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 16  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11770062

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
292

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACAAAAAGgAACAAADUSAgAACAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAAAIAAQAAQAAEwAAIAAOAwPAOgAAAAAAAAACAAAYAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,4R,4aR,8aR)-1-isopropyl-4,7-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-4a-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,4R,4aR,8aR)-4,7-dimethyl-1-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-4a-ol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>,4<I>R</I>,4<I>a</I><I>R</I>,8<I>a</I><I>R</I>)-4,7-dimethyl-1-propan-2-yl-2,3,4,5,6,8<I>a</I>-hexahydro-1<I>H</I>-naphthalen-4<I>a</I>-ol

> <PUBCHEM_IUPAC_NAME>
(1S,4R,4aR,8aR)-4,7-dimethyl-1-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-4a-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,4R,4aR,8aR)-4,7-dimethyl-1-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-4a-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,4R,4aR,8aR)-1-isopropyl-4,7-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-4a-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H26O/c1-10(2)13-6-5-12(4)15(16)8-7-11(3)9-14(13)15/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13+,14+,15-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
COGPRPSWSKLKTF-CBBWQLFWSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
222.198365449

> <PUBCHEM_MOLECULAR_FORMULA>
C15H26O

> <PUBCHEM_MOLECULAR_WEIGHT>
222.37

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCC(C2C1(CCC(=C2)C)O)C(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1CC[C@H]([C@H]2[C@]1(CCC(=C2)C)O)C(C)C

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
222.198365449

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
2  1  6
3  17  5
4  9  5
5  12  6

$$$$