
 CHEMBL495161

 61 64  0  0  0  0  0  0  0  0999 V2000
    1.2342    6.7043   -2.7520 C   0  0  0  0  0
    2.2545    6.0299   -1.8826 C   0  0  0  0  0
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    3.0293    2.7251    1.4340 C   0  0  0  0  0
    2.2184    3.3564    0.4937 C   0  0  0  0  0
    6.1516    4.6328    0.9154 O   0  0  0  0  0
    7.1884    3.7730    1.3973 C   0  0  0  0  0
    8.1083    3.3240    0.2444 C   0  0  0  0  0
    8.8286    4.4106   -0.4429 N   0  0  0  0  0
    9.4951    3.9112   -1.6610 C   0  0  0  0  0
   10.2637    5.0273   -2.4103 C   0  0  0  0  0
   11.2108    5.8237   -1.5905 N   0  0  0  0  0
   10.5246    6.2301   -0.3420 C   0  0  0  0  0
    9.8112    5.0878    0.4176 C   0  0  0  0  0
   12.4468    5.0753   -1.2808 C   0  0  0  0  0
   13.4498    4.9541   -2.4217 C   0  0  0  0  0
   14.2967    3.8256   -2.4070 C   0  0  0  0  0
   15.3273    3.6831   -3.3344 C   0  0  0  0  0
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   14.7152    5.7985   -4.3174 C   0  0  0  0  0
   13.6792    5.9599   -3.3891 C   0  0  0  0  0
   12.8256    7.0825   -3.4154 N   0  0  0  0  0
   12.9617    8.2415   -4.1506 C   0  0  0  0  0
   13.9419    8.5932   -4.7985 O   0  0  0  0  0
   11.7329    9.1104   -4.0727 C   0  0  0  0  0
    1.6271    6.8577   -3.7618 H   0  0  0  0  0
    0.9608    7.6727   -2.3216 H   0  0  0  0  0
    0.3280    6.0959   -2.8307 H   0  0  0  0  0
    5.4742    6.2376   -0.9013 H   0  0  0  0  0
    3.8771    7.3371   -2.4366 H   0  0  0  0  0
    4.9222    2.6586    2.3848 H   0  0  0  0  0
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    1.1841    3.0405    0.3797 H   0  0  0  0  0
    6.8274    2.8765    1.9050 H   0  0  0  0  0
    7.7482    4.3325    2.1532 H   0  0  0  0  0
    7.4716    2.8141   -0.4900 H   0  0  0  0  0
    8.8212    2.5829    0.6278 H   0  0  0  0  0
    8.7416    3.5051   -2.3470 H   0  0  0  0  0
   10.1828    3.0918   -1.4154 H   0  0  0  0  0
   10.7731    4.5979   -3.2810 H   0  0  0  0  0
    9.5258    5.7287   -2.8231 H   0  0  0  0  0
   11.2304    6.7322    0.3316 H   0  0  0  0  0
    9.7798    6.9945   -0.6010 H   0  0  0  0  0
   10.5506    4.3726    0.8015 H   0  0  0  0  0
    9.3180    5.5378    1.2846 H   0  0  0  0  0
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   12.9929    5.5986   -0.4840 H   0  0  0  0  0
   14.1695    3.0538   -1.6504 H   0  0  0  0  0
   15.9747    2.8109   -3.3037 H   0  0  0  0  0
   16.3366    4.5687   -5.0165 H   0  0  0  0  0
   14.9034    6.5391   -5.0890 H   0  0  0  0  0
   12.0248    7.0122   -2.7842 H   0  0  0  0  0
   10.8381    8.5165   -4.2805 H   0  0  0  0  0
   11.7996    9.9010   -4.8262 H   0  0  0  0  0
   11.6585    9.5636   -3.0814 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
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  2  3  2  0  0  0
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  4 11  1  0  0  0
  4  5  2  0  0  0
  5  8  1  0  0  0
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  6  7  2  0  0  0
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  7 36  1  0  0  0
  8  9  2  0  0  0
  8 12  1  0  0  0
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  9 37  1  0  0  0
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 31 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL495161

>  <PubChem CID>
24865541

>  <Formula>
C25H30N4O2

>  <Molecular Weight>
418.541000

>  <IUPAC Name>
N-[2-[[4-[2-(2-methylquinolin-5-yl)oxyethyl]piperazin-1-yl]methyl]phenyl]acetamide

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=NC2=C(C=C1)C(=CC=C2)OCCN3CCN(CC3)CC4=CC=CC=C4NC(=O)C

>  <Isomeric SMILES>
CC1=NC2=C(C=C1)C(=CC=C2)OCCN3CCN(CC3)CC4=CC=CC=C4NC(=O)C

>  <InChI Std. ID>
InChI=1S/C25H30N4O2/c1-19-10-11-22-24(26-19)8-5-9-25(22)31-17-16-28-12-14-29(15-13-28)18-21-6-3-4-7-23(21)27-20(2)30/h3-11H,12-18H2,1-2H3,(H,27,30)

>  <InChI Key>
AFWLIBPUJKVHTI-UHFFFAOYSA-N

