12304196
 OpenBabel05082101102D

 42 43  0  0  1  0  0  0  0  0999 V2000
    2.5369    1.2327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.7673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010    0.2327    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690    0.2327    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1350    0.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8950   -1.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8950    0.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -0.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    0.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030   -0.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030    1.5987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8834    1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9945    1.0827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.0827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335    1.2076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    1.2076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -1.7422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -1.7422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584   -0.6596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569   -1.3499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4904   -1.7718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2886   -1.7810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3810   -1.7673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6210   -1.7673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0101   -1.3718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4119   -0.6820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3368    0.5656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    0.1767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5930   -0.6703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4399   -0.4433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4399    1.2887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2130    2.1357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    1.9087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5034    1.7745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8762    2.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2635    1.7601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 42  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  1  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 17  1  6  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 18  1  1  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 12  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 13  2  0  0  0  0
 10 16  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12304196

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
303

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACAAAAAGgAACAAAD0SAgAACAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAAAIAAQAAQAAEgAAIAAOAwPAPgAAAAAAAAACAAAQAACAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(2S,4aR,8aR)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]propan-2-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
2-[(2S,4aR,8aR)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]-2-propanol

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

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

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

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(2S,4aR,8aR)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]propan-2-ol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H26O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h6,12-13,16H,5,7-10H2,1-4H3/t12-,13-,15+/m0/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
FCSRUSQUAVXUKK-KCQAQPDRSA-N

>  <PUBCHEM_XLOGP3_AA>
3.5

>  <PUBCHEM_EXACT_MASS>
222.198365

>  <PUBCHEM_MOLECULAR_FORMULA>
C15H26O

>  <PUBCHEM_MOLECULAR_WEIGHT>
222.37

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CCCC2(C1CC(CC2)C(C)(C)O)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CCC[C@]2([C@H]1C[C@H](CC2)C(C)(C)O)C

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
222.198365

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <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  11  5
3  17  6
4  18  5

$$$$
