
 125-71-3

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    3.0690    0.5361    0.9091 C   0  0  0  0  0
    4.2756    1.4660    1.0872 C   0  0  0  0  0
    4.8277    2.0048   -0.2603 C   0  0  0  0  0
    6.1639    2.7680   -0.0343 C   0  0  0  0  0
    7.3481    1.8777    0.3505 C   0  0  0  0  0
    7.5390    0.7223   -0.6205 C   0  0  0  0  0
    6.2580   -0.0852   -0.7829 C   0  0  0  0  0
    5.0910    0.8153   -1.2259 C   0  0  0  0  0
    3.7768    0.0279   -1.3962 C   0  0  0  0  0
    2.7810    0.9302   -2.1648 C   0  0  0  0  0
    2.7717    2.3843   -1.7460 C   0  0  0  0  0
    3.7405    2.9176   -0.8702 C   0  0  0  0  0
    3.6331    4.2747   -0.5113 C   0  0  0  0  0
    2.6236    5.0972   -1.0236 C   0  0  0  0  0
    1.6987    4.5658   -1.9153 C   0  0  0  0  0
    1.7721    3.2187   -2.2724 C   0  0  0  0  0
    2.6561    6.3895   -0.5735 O   0  0  0  0  0
    1.5873    7.2362   -0.9773 C   0  0  0  0  0
    2.0132   -1.9180    0.7547 H   0  0  0  0  0
    2.3943   -2.2042   -0.9346 H   0  0  0  0  0
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    6.0333   -0.6004    0.1576 H   0  0  0  0  0
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    5.3753    1.2193   -2.2109 H   0  0  0  0  0
    3.9859   -0.8385   -2.0389 H   0  0  0  0  0
    3.0618    0.9083   -3.2272 H   0  0  0  0  0
    1.7655    0.5234   -2.1085 H   0  0  0  0  0
    4.3303    4.7194    0.1940 H   0  0  0  0  0
    0.9062    5.1665   -2.3475 H   0  0  0  0  0
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    0.6217    6.8408   -0.6455 H   0  0  0  0  0
    1.5993    7.3953   -2.0603 H   0  0  0  0  0
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M  END

>  <Chemical Name>
125-71-3

>  <PubChem CID>
6916184

>  <Formula>
C18H25NO

>  <Molecular Weight>
271.404000

>  <IUPAC Name>


>  <XlogP>
3.400

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CN1CCC23CCCCC2C1CC4=C3C=C(C=C4)OC

>  <Isomeric SMILES>
CN1CC[C@]23CCCC[C@@H]2[C@H]1CC4=C3C=C(C=C4)OC

>  <InChI Std. ID>
InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3/t15-,17-,18-/m1/s1

>  <InChI Key>
MKXZASYAUGDDCJ-KBAYOESNSA-N

