6850745
 OpenBabel05082101102D

136136  0  0  1  0  0  0  0  0999 V2000
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    1.6200   11.8713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7770    1.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0470   10.0079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8368    8.7388    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.8368    7.7388    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.7033    8.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8857    7.4297    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.8857    9.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8368    9.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2980    8.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1948    6.4787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7028   10.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6200    9.8713    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    0.7540    9.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4860    9.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6200    7.8713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4860    8.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   10.8713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200   10.8713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6200    6.8713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6430    1.6200    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.5090    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3750    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2411    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1071    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7791   11.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6430    3.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3750   17.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9731    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5090   14.8957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <PUBCHEM_COMPOUND_CID>
6850745

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
716

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8OAAAAAAAAAAAAAAAGAAAAYAAAAAwYMEAAAAAAAABQAAAGgAACAAAD0SAmAAyBoAAAgCAAiBCAAACAAAgIAAIiAAGCIgIJiKCERKAcAAkwBEImAeAwPAPwAABAAAIAADAAAIAABAAAYAADAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3,7-dimethylocta-1,6-dien-3-ol;1-isopropyl-4-methyl-benzene;5-isopropyl-2-methyl-bicyclo[3.1.0]hexan-2-ol;2-isopropyl-5-methyl-phenol;2-(4-methylcyclohex-3-en-1-yl)propan-2-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
3,7-dimethyl-3-octa-1,6-dienol;2-(4-methyl-1-cyclohex-3-enyl)-2-propanol;1-methyl-4-propan-2-ylbenzene;2-methyl-5-propan-2-yl-2-bicyclo[3.1.0]hexanol;5-methyl-2-propan-2-ylphenol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
3,7-dimethylocta-1,6-dien-3-ol;2-(4-methylcyclohex-3-en-1-yl)propan-2-ol;1-methyl-4-propan-2-ylbenzene;2-methyl-5-propan-2-ylbicyclo[3.1.0]hexan-2-ol;5-methyl-2-propan-2-ylphenol

>  <PUBCHEM_IUPAC_NAME>
3,7-dimethylocta-1,6-dien-3-ol;2-(4-methylcyclohex-3-en-1-yl)propan-2-ol;1-methyl-4-propan-2-ylbenzene;2-methyl-5-propan-2-ylbicyclo[3.1.0]hexan-2-ol;5-methyl-2-propan-2-ylphenol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,7-dimethylocta-1,6-dien-3-ol;2-(4-methylcyclohex-3-en-1-yl)propan-2-ol;1-methyl-4-propan-2-yl-benzene;2-methyl-5-propan-2-yl-bicyclo[3.1.0]hexan-2-ol;5-methyl-2-propan-2-yl-phenol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,7-dimethylocta-1,6-dien-3-ol;5-isopropyl-2-methyl-bicyclo[3.1.0]hexan-2-ol;2-(4-methylcyclohex-3-en-1-yl)propan-2-ol;p-cymene;thymol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/2C10H18O.C10H14O.C10H18O.C10H14/c1-7(2)10-5-4-9(3,11)8(10)6-10;1-8-4-6-9(7-5-8)10(2,3)11;1-7(2)9-5-4-8(3)6-10(9)11;1-5-10(4,11)8-6-7-9(2)3;1-8(2)10-6-4-9(3)5-7-10/h7-8,11H,4-6H2,1-3H3;4,9,11H,5-7H2,1-3H3;4-7,11H,1-3H3;5,7,11H,1,6,8H2,2-4H3;4-8H,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
VOHUWOUGEDDNDQ-UHFFFAOYSA-N

>  <PUBCHEM_EXACT_MASS>
746.621311

>  <PUBCHEM_MOLECULAR_FORMULA>
C50H82O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
747.2

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CCC(CC1)C(C)(C)O.CC1=CC=C(C=C1)C(C)C.CC1=CC(=C(C=C1)C(C)C)O.CC(C)C12CCC(C1C2)(C)O.CC(=CCCC(C)(C=C)O)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CCC(CC1)C(C)(C)O.CC1=CC=C(C=C1)C(C)C.CC1=CC(=C(C=C1)C(C)C)O.CC(C)C12CCC(C1C2)(C)O.CC(=CCCC(C)(C=C)O)C

>  <PUBCHEM_CACTVS_TPSA>
80.9

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
746.621311

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
54

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
5

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
8  1  3
15  16  3
25  3  3
33  41  8
33  42  8
38  48  8
38  49  8
41  46  8
42  47  8
43  46  8
43  47  8
48  51  8
49  52  8
5  6  3
50  51  8
50  52  8
6  7  3

$$$$
