
 CHEMBL231049

 60 62  0  0  0  0  0  0  0  0999 V2000
    0.8851    1.8392   -1.7213 C   0  0  0  0  0
    1.0118    1.2229   -0.3406 C   0  0  0  0  0
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    5.8238   -1.6249   -1.3368 N   0  0  0  0  0
    5.2616   -0.5473   -2.1349 C   0  0  0  0  0
    5.4020    0.7733   -1.4028 C   0  0  0  0  0
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    7.2100   -3.4261   -1.0246 O   0  0  0  0  0
    7.3043   -2.3749   -3.1878 C   0  0  0  0  0
    8.1511   -3.5697   -3.6560 C   0  0  0  0  0
    7.3259   -4.8328   -3.8575 C   0  0  0  0  0
    7.6305   -5.9834   -3.1154 C   0  0  0  0  0
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    6.2436   -4.8827   -4.7498 C   0  0  0  0  0
    4.9170   -8.4044   -4.2323 C   0  0  0  0  0
    8.8528   -3.2227   -4.9070 N   0  0  0  0  0
    3.4217    2.7046    0.5860 C   0  0  0  0  0
    2.6037    3.0813    1.6544 C   0  0  0  0  0
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    3.3543    5.3756    1.4750 C   0  0  0  0  0
    4.1991    5.0122    0.4329 C   0  0  0  0  0
    4.2402    3.6841   -0.0016 C   0  0  0  0  0
   -0.1454    2.1576   -1.8994 H   0  0  0  0  0
    1.1584    1.1184   -2.4991 H   0  0  0  0  0
    1.5366    2.7099   -1.8288 H   0  0  0  0  0
    0.2575    0.4315   -0.2283 H   0  0  0  0  0
    0.7704    1.9519    0.4295 H   0  0  0  0  0
    5.5048    1.4696    0.5924 H   0  0  0  0  0
    4.3834   -0.6940    1.6099 H   0  0  0  0  0
    6.0855   -0.4902    1.2744 H   0  0  0  0  0
    5.6419   -2.6306    0.5145 H   0  0  0  0  0
    4.1516   -2.2179   -0.2871 H   0  0  0  0  0
    5.7645   -0.4479   -3.0994 H   0  0  0  0  0
    4.2128   -0.7843   -2.3444 H   0  0  0  0  0
    6.4722    1.0141   -1.3554 H   0  0  0  0  0
    4.9320    1.5610   -1.9994 H   0  0  0  0  0
    7.9200   -1.4662   -3.1866 H   0  0  0  0  0
    6.4667   -2.2256   -3.8766 H   0  0  0  0  0
    8.9309   -3.7606   -2.9077 H   0  0  0  0  0
    8.4518   -5.9724   -2.4013 H   0  0  0  0  0
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    4.6298   -6.0490   -5.5623 H   0  0  0  0  0
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    4.7759   -8.6824   -5.2819 H   0  0  0  0  0
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    9.4093   -4.0318   -5.1842 H   0  0  0  0  0
    2.0163    2.3415    2.1934 H   0  0  0  0  0
    1.9191    4.6883    2.9218 H   0  0  0  0  0
    3.3230    6.4083    1.8157 H   0  0  0  0  0
    4.8294    5.7579   -0.0456 H   0  0  0  0  0
    4.9047    3.4434   -0.8234 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5 24  1  0  0  0
  5  6  1  0  0  0
  6 11  1  0  0  0
  6  7  1  0  0  0
  6 35  1  0  0  0
  7  8  1  0  0  0
  7 36  1  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
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  8 39  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL231049

>  <PubChem CID>
44425376

>  <Formula>
C24H31N3O2

>  <Molecular Weight>
393.531000

>  <IUPAC Name>
N-[1-[3-amino-3-(4-methylphenyl)propanoyl]piperidin-4-yl]-N-phenylpropanamide

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCC(=O)N(C1CCN(CC1)C(=O)CC(C2=CC=C(C=C2)C)N)C3=CC=CC=C3

>  <Isomeric SMILES>
CCC(=O)N(C1CCN(CC1)C(=O)CC(C2=CC=C(C=C2)C)N)C3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C24H31N3O2/c1-3-23(28)27(20-7-5-4-6-8-20)21-13-15-26(16-14-21)24(29)17-22(25)19-11-9-18(2)10-12-19/h4-12,21-22H,3,13-17,25H2,1-2H3

>  <InChI Key>
AEKPGIOXTWFYQA-UHFFFAOYSA-N

