
 CHEMBL3925977

 78 82  0  0  0  0  0  0  0  0999 V2000
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    4.7781   -0.0424    2.6204 C   0  0  0  0  0
    5.2520    1.1958    3.1521 O   0  0  0  0  0
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    1.2643    2.1084    3.9268 H   0  0  0  0  0
    0.6518    0.7444    4.7897 H   0  0  0  0  0
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    2.0954   -1.7534    2.6734 H   0  0  0  0  0
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    2.8288    1.9458    2.4201 H   0  0  0  0  0
    1.8421    1.1814    1.1862 H   0  0  0  0  0
    4.2154    0.8744    0.7592 H   0  0  0  0  0
    3.4731   -0.6981    1.0314 H   0  0  0  0  0
    5.6153   -0.5912    2.1714 H   0  0  0  0  0
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    6.3588   -1.0292    4.3935 H   0  0  0  0  0
    9.3236    0.4239    7.7753 H   0  0  0  0  0
    9.1741    2.1785    7.7892 H   0  0  0  0  0
   10.5356    2.2723    5.6604 H   0  0  0  0  0
   10.6955    0.5321    5.6936 H   0  0  0  0  0
   13.0188    0.7881    5.4474 H   0  0  0  0  0
   13.9646    1.5164    6.7263 H   0  0  0  0  0
   13.9326    2.9515    4.7154 H   0  0  0  0  0
   12.1993    3.0625    4.7153 H   0  0  0  0  0
   12.1241    4.8066    8.0902 H   0  0  0  0  0
   11.0167    4.1241    6.8717 H   0  0  0  0  0
   12.8874    2.5402    8.6354 H   0  0  0  0  0
   11.1514    2.6166    8.7555 H   0  0  0  0  0
   15.7640    7.2891    4.2405 H   0  0  0  0  0
   13.9268    8.8585    3.9680 H   0  0  0  0  0
    8.9413    6.6393    6.0188 H   0  0  0  0  0
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   11.6079    9.4716    4.2804 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3925977

>  <PubChem CID>
134141385

>  <Formula>
C31H40N4O3

>  <Molecular Weight>
516.686000

>  <IUPAC Name>
8-[4-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]quinoline-7-carboxylic acid

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CCCN(CC1)CCCOC2=CC=C(C=C2)CCN3CCN(CC3)C4=C(C=CC5=C4N=CC=C5)C(=O)O

>  <Isomeric SMILES>
C1CCCN(CC1)CCCOC2=CC=C(C=C2)CCN3CCN(CC3)C4=C(C=CC5=C4N=CC=C5)C(=O)O

>  <InChI Std. ID>
InChI=1S/C31H40N4O3/c36-31(37)28-13-10-26-7-5-15-32-29(26)30(28)35-22-20-34(21-23-35)19-14-25-8-11-27(12-9-25)38-24-6-18-33-16-3-1-2-4-17-33/h5,7-13,15H,1-4,6,14,16-24H2,(H,36,37)

>  <InChI Key>
AUJBUPBEDOLIFD-UHFFFAOYSA-N

