
 CHEMBL543484

 58 59  0  0  0  0  0  0  0  0999 V2000
   14.8510    8.9233    0.3215 C   0  0  0  0  0
   13.5347    9.3688   -0.2544 C   0  0  0  0  0
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   11.4921    8.6234   -1.3918 C   0  0  0  0  0
   11.0922    7.6302   -2.4921 C   0  0  0  0  0
   11.0852    6.2142   -2.1166 N   0  0  0  0  0
   10.1062    5.8879   -1.0727 C   0  0  0  0  0
   10.0936    4.3741   -0.7799 C   0  0  0  0  0
    9.7410    3.5715   -2.0369 C   0  0  0  0  0
    9.6821    2.1766   -1.7032 O   0  0  0  0  0
    9.3256    1.3479   -2.7385 C   0  0  0  0  0
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    8.8660   -0.9469   -3.3872 C   0  0  0  0  0
    9.2597   -0.0111   -2.4235 C   0  0  0  0  0
    8.0119   -1.4997   -5.7132 C   0  0  0  0  0
    6.4834   -1.6037   -5.6681 C   0  0  0  0  0
    5.9032   -0.3628   -6.0776 O   0  0  0  0  0
    4.4900   -0.3381   -5.8767 C   0  0  0  0  0
    4.0062    1.0763   -6.1401 C   0  0  0  0  0
    4.0012    1.5528   -7.6172 C   0  0  0  0  0
    2.6911    2.3008   -7.2974 C   0  0  0  0  0
    2.4688    1.2842   -6.1598 C   0  0  0  0  0
   11.3819    3.9794   -0.2812 O   0  0  0  0  0
   15.1660    7.9622   -0.0943 H   0  0  0  0  0
   14.7582    8.8355    1.4068 H   0  0  0  0  0
   15.6157    9.6675    0.0751 H   0  0  0  0  0
   13.0555    7.4071   -0.6360 H   0  0  0  0  0
   11.4610    9.6398   -1.8003 H   0  0  0  0  0
   10.7891    8.5929   -0.5536 H   0  0  0  0  0
   11.7997    7.7354   -3.3261 H   0  0  0  0  0
   10.1098    7.9043   -2.8931 H   0  0  0  0  0
   12.0075    5.9061   -1.8052 H   0  0  0  0  0
    9.1047    6.2040   -1.3847 H   0  0  0  0  0
   10.3644    6.4097   -0.1453 H   0  0  0  0  0
    9.3688    4.1581    0.0129 H   0  0  0  0  0
   10.5191    3.7096   -2.7977 H   0  0  0  0  0
    8.7658    3.9100   -2.4087 H   0  0  0  0  0
    9.0577    2.7999   -4.3398 H   0  0  0  0  0
    8.3528    1.1778   -5.9916 H   0  0  0  0  0
    8.8041   -1.9968   -3.1125 H   0  0  0  0  0
    9.5009   -0.3451   -1.4172 H   0  0  0  0  0
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    6.1504   -1.8623   -4.6563 H   0  0  0  0  0
    6.1511   -2.3839   -6.3601 H   0  0  0  0  0
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    3.8786    0.7495   -8.3531 H   0  0  0  0  0
    4.8446    2.1818   -7.9145 H   0  0  0  0  0
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    1.9381    2.3004   -8.0892 H   0  0  0  0  0
    2.0341    1.6906   -5.2424 H   0  0  0  0  0
    1.8940    0.4021   -6.4652 H   0  0  0  0  0
   11.3686    3.0025   -0.2784 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL543484

>  <PubChem CID>
20554490

>  <Formula>
C20H32N2O4

>  <Molecular Weight>
364.486000

>  <IUPAC Name>
N-[2-[[3-[4-[2-(cyclobutylmethoxy)ethyl]phenoxy]-2-hydroxypropyl]amino]ethyl]acetamide

>  <XlogP>
1.900

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(=O)NCCNCC(COC1=CC=C(C=C1)CCOCC2CCC2)O

>  <Isomeric SMILES>
CC(=O)NCCNCC(COC1=CC=C(C=C1)CCOCC2CCC2)O

>  <InChI Std. ID>
InChI=1S/C20H32N2O4/c1-16(23)22-11-10-21-13-19(24)15-26-20-7-5-17(6-8-20)9-12-25-14-18-3-2-4-18/h5-8,18-19,21,24H,2-4,9-15H2,1H3,(H,22,23)

>  <InChI Key>
GEZKVCIBJRRJNL-UHFFFAOYSA-N

