91753440
  DSViewer          3D                             0

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    2.6960    0.7788    0.0215 C   0  0  2  0  0  0  0  0  0  4
    2.7508   -2.1285    0.1538 C   0  0  1  0  0  0  0  0  0  5
    2.3868    0.3307   -1.3285 C   0  0  0  0  0  0  0  0  0  6
    2.1004   -1.2979   -1.1597 C   0  0  0  0  0  0  0  0  0  7
    4.7638   -1.8104   -1.1563 C   0  0  0  0  0  0  0  0  0  8
    2.6642    2.3501    0.1962 C   0  0  0  0  0  0  0  0  0  9
    5.4284    0.6149    0.2254 C   0  0  0  0  0  0  0  0  0 10
    6.2129   -1.3365   -1.1452 C   0  0  0  0  0  0  0  0  0 11
    1.9752   -2.0265    1.5217 C   0  0  0  0  0  0  0  0  0 12
    6.3650    0.0358   -0.5376 C   0  0  0  0  0  0  0  0  0 13
    1.2747    2.8512   -0.2405 C   0  0  0  0  0  0  0  0  0 14
    3.7053    3.1129   -0.6622 C   0  0  0  0  0  0  0  0  0 15
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    1.5035    0.8410   -1.7126 H   0  0  0  0  0  0  0  0  0 20
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    4.2012   -1.2535   -1.9056 H   0  0  0  0  0  0  0  0  0 25
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    5.6560    1.6095    0.6090 H   0  0  0  0  0  0  0  0  0 27
    6.8076   -2.0432   -0.5666 H   0  0  0  0  0  0  0  0  0 28
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    8.3021    0.1828   -1.4062 H   0  0  0  0  0  0  0  0  0 40
    8.1378    0.9663    0.1832 H   0  0  0  0  0  0  0  0  0 41
    7.4320    1.7285   -1.2619 H   0  0  0  0  0  0  0  0  0 42
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M  END
> <PUBCHEM_COMPOUND_CID>
91753440

> <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>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACAAAAAGgAACAAADUSAgAACAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAAAIAAQAAQAAEgAAIAAOAwPAOgAAAAAAAAADAAAYAADAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
LHYHMMRYTDARSZ-CBBWQLFWSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
222.198

> <PUBCHEM_MOLECULAR_FORMULA>
C15H26O

> <PUBCHEM_MOLECULAR_WEIGHT>
222.366

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC2C(CCC(C2CC1)(C)O)C(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C[C@H]2[C@H](CC[C@@]([C@H]2CC1)(C)O)C(C)C

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
222.198

> <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>
5  1  6
2  17  5
3  18  5
4  9  6

$$$$
