6431196
 OpenBabel05082101102D

 40 41  0  0  1  0  0  0  0  0999 V2000
    2.0000    1.2550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920   -0.7797    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981   -0.2450    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3981   -0.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920    1.2896    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981    0.7550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4804   -1.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7550    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4804    2.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3406   -2.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6087   -2.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0259   -1.0948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5933   -0.8650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6071   -0.8495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0089   -0.1597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9510    1.5924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0089    0.6697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6071    1.3595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0209   -1.4758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.8750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1004    2.2968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4733    2.9095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8605    2.2824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0244   -2.8229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8740   -2.6058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6568   -1.7563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3049   -1.7291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0682   -2.5733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9125   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.2081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.0550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.2820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.8750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 40  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2 17  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 18  1  0  0  0  0
  4  7  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 21  1  0  0  0  0
  6 10  2  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 24  1  0  0  0  0
  9 13  2  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 16  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6431196

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
324

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACAAAAAGgAACAAADRSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAFAIAAQAAUAAAgAAIEAMAgMAOgAAAAAAAAACAAAQAACAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
5-isopropyl-3,8-dimethyl-2,4a,5,6,7,8-hexahydronaphthalen-2-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
3,8-dimethyl-5-propan-2-yl-2,4a,5,6,7,8-hexahydronaphthalen-2-ol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
3,8-dimethyl-5-propan-2-yl-2,4<I>a</I>,5,6,7,8-hexahydronaphthalen-2-ol

>  <PUBCHEM_IUPAC_NAME>
3,8-dimethyl-5-propan-2-yl-2,4a,5,6,7,8-hexahydronaphthalen-2-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,8-dimethyl-5-propan-2-yl-2,4a,5,6,7,8-hexahydronaphthalen-2-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-isopropyl-3,8-dimethyl-2,4a,5,6,7,8-hexahydronaphthalen-2-ol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H24O/c1-9(2)12-6-5-10(3)13-8-15(16)11(4)7-14(12)13/h7-10,12,14-16H,5-6H2,1-4H3

>  <PUBCHEM_IUPAC_INCHIKEY>
PDDMWQFBZZFOQR-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.4

>  <PUBCHEM_EXACT_MASS>
220.182715

>  <PUBCHEM_MOLECULAR_FORMULA>
C15H24O

>  <PUBCHEM_MOLECULAR_WEIGHT>
220.35

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

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CCC(C2C1=CC(C(=C2)C)O)C(C)C

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
220.182715

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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>
11  1  3
2  8  3
3  9  3
5  12  3

$$$$
