
 CHEMBL561511

 71 75  0  0  0  0  0  0  0  0999 V2000
    4.9916    5.2120   -0.5085 C   0  0  0  0  0
    4.7184    3.7469   -0.8254 C   0  0  0  0  0
    4.7374    2.9010    0.4563 C   0  0  0  0  0
    4.3819    1.4757    0.2849 N   0  0  0  0  0
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    7.6541   -3.2421   -0.8909 N   0  0  0  0  0
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    6.9079   -0.5449    4.1669 C   0  0  0  0  0
    6.9427   -1.0989    5.4426 C   0  0  0  0  0
    5.7663   -1.2091    6.1743 C   0  0  0  0  0
    4.5614   -0.7639    5.6319 C   0  0  0  0  0
    3.4602   -0.9428    6.4217 O   0  0  0  0  0
    4.9848    5.8072   -1.4265 H   0  0  0  0  0
    5.9712    5.3320   -0.0335 H   0  0  0  0  0
    4.2316    5.6168    0.1669 H   0  0  0  0  0
    5.4883    3.4083   -1.5272 H   0  0  0  0  0
    3.7469    3.6572   -1.3242 H   0  0  0  0  0
    4.0195    3.3633    1.1422 H   0  0  0  0  0
    5.7296    2.9990    0.9103 H   0  0  0  0  0
    6.2762    0.9911   -0.5182 H   0  0  0  0  0
    5.0197    1.2958   -1.7258 H   0  0  0  0  0
    3.8859   -0.8178   -1.1416 H   0  0  0  0  0
    5.1750   -1.1978   -0.0061 H   0  0  0  0  0
    7.3657   -0.0579   -2.0832 H   0  0  0  0  0
    7.5260   -1.5184   -3.0100 H   0  0  0  0  0
    9.0166   -1.6227   -1.0714 H   0  0  0  0  0
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    6.0103   -4.6018   -0.7370 H   0  0  0  0  0
    5.9005   -3.1512    0.2039 H   0  0  0  0  0
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    6.8507   -5.3248   -2.7132 H   0  0  0  0  0
    5.5003   -7.1978   -3.6055 H   0  0  0  0  0
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    6.7211  -11.2156   -2.7545 H   0  0  0  0  0
    8.5708  -10.3597   -1.3501 H   0  0  0  0  0
   10.0678   -6.2428   -0.0299 H   0  0  0  0  0
    3.9606   -0.2700    1.3615 H   0  0  0  0  0
    2.3993    1.4817    2.1461 H   0  0  0  0  0
    3.7408    2.2576    3.0030 H   0  0  0  0  0
    2.6312   -0.5520    3.4333 H   0  0  0  0  0
    2.6119    0.8283    4.5430 H   0  0  0  0  0
    6.2359    1.5252    2.3752 H   0  0  0  0  0
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    7.8351   -0.4604    3.6028 H   0  0  0  0  0
    7.8830   -1.4426    5.8646 H   0  0  0  0  0
    5.7836   -1.6454    7.1692 H   0  0  0  0  0
    2.6600   -0.7531    5.9099 H   0  0  0  0  0
  1  2  1  0  0  0
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  1 38  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL561511

>  <PubChem CID>
45268070

>  <Formula>
C29H36N4O2

>  <Molecular Weight>
472.633000

>  <IUPAC Name>
[4-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]piperazin-1-yl]-quinolin-3-ylmethanone

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCN(CCN1CCN(CC1)C(=O)C2=CC3=CC=CC=C3N=C2)C4CCC5=C(C4)C=CC=C5O

>  <Isomeric SMILES>
CCCN(CCN1CCN(CC1)C(=O)C2=CC3=CC=CC=C3N=C2)C4CCC5=C(C4)C=CC=C5O

>  <InChI Std. ID>
InChI=1S/C29H36N4O2/c1-2-12-32(25-10-11-26-22(20-25)7-5-9-28(26)34)16-13-31-14-17-33(18-15-31)29(35)24-19-23-6-3-4-8-27(23)30-21-24/h3-9,19,21,25,34H,2,10-18,20H2,1H3

>  <InChI Key>
CORRNILCUDTMSS-UHFFFAOYSA-N

