
 Nantradol

 67 70  0  0  0  0  0  0  0  0999 V2000
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    2.4253    1.1843   -0.2417 N   0  0  0  0  0
    6.8763    2.8103   -0.0505 O   0  0  0  0  0
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   11.5992    3.8655    3.9320 C   0  0  0  0  0
   12.6870    4.3581    3.1972 C   0  0  0  0  0
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    3.3281   -1.8034    1.9577 H   0  0  0  0  0
    7.3982    0.5181    1.4091 H   0  0  0  0  0
    4.4346    2.8325   -0.6535 H   0  0  0  0  0
    2.3318    1.7951   -1.0496 H   0  0  0  0  0
    8.6125    1.6443    0.2436 H   0  0  0  0  0
    8.8338    4.4306   -0.9535 H   0  0  0  0  0
    8.6813    2.9436   -1.8820 H   0  0  0  0  0
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    7.8705    2.9748    2.3352 H   0  0  0  0  0
    8.2948    4.4423    1.4930 H   0  0  0  0  0
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    6.3083   -4.0621    2.3437 H   0  0  0  0  0
    0.7571   -3.9672   -1.3978 H   0  0  0  0  0
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 32 67  1  0  0  0
M  END

>  <Chemical Name>
Nantradol

>  <PubChem CID>
107822

>  <Formula>
C27H35NO4

>  <Molecular Weight>
437.580000

>  <IUPAC Name>
[9-hydroxy-6-methyl-3-(5-phenylpentan-2-yloxy)-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-1-yl] acetate

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1C2CCC(CC2C3=C(C=C(C=C3N1)OC(C)CCCC4=CC=CC=C4)OC(=O)C)O

>  <Isomeric SMILES>
CC1C2CCC(CC2C3=C(C=C(C=C3N1)OC(C)CCCC4=CC=CC=C4)OC(=O)C)O

>  <InChI Std. ID>
InChI=1S/C27H35NO4/c1-17(8-7-11-20-9-5-4-6-10-20)31-22-15-25-27(26(16-22)32-19(3)29)24-14-21(30)12-13-23(24)18(2)28-25/h4-6,9-10,15-18,21,23-24,28,30H,7-8,11-14H2,1-3H3

>  <InChI Key>
FFVXQGMUHIJQAO-UHFFFAOYSA-N

