
 CHEMBL3597637

 61 64  0  0  0  0  0  0  0  0999 V2000
    1.0775    0.2535    2.5874 C   0  0  0  0  0
    0.9350    1.5869    2.0948 O   0  0  0  0  0
    2.1246    2.2142    1.8041 C   0  0  0  0  0
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    3.0768    2.4846    2.8120 C   0  0  0  0  0
    2.8657    2.0108    4.4650 Cl  0  0  0  0  0
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   -2.2990   -4.2095    0.3769 N   0  0  0  0  0
   -2.8684   -2.9803    0.4112 C   0  0  0  0  0
    2.0734   -0.1728    2.4233 H   0  0  0  0  0
    0.3501   -0.3786    2.0680 H   0  0  0  0  0
    0.8224    0.2314    3.6512 H   0  0  0  0  0
    3.6597    3.8968   -0.7356 H   0  0  0  0  0
    5.3191    4.3183    1.0307 H   0  0  0  0  0
    4.9556    3.4316    3.3095 H   0  0  0  0  0
    1.3640    4.7241   -0.9612 H   0  0  0  0  0
    0.0383    4.1065    0.0273 H   0  0  0  0  0
   -0.7816    4.7025   -2.2316 H   0  0  0  0  0
    0.4893    3.7781   -2.9933 H   0  0  0  0  0
   -0.7643    0.4826   -2.1333 H   0  0  0  0  0
    0.5212    1.3826   -2.8797 H   0  0  0  0  0
   -0.1063    1.2997    0.1004 H   0  0  0  0  0
    1.2669    0.5195   -0.7079 H   0  0  0  0  0
   -2.7022    3.6141   -1.4063 H   0  0  0  0  0
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   -1.8585   -8.2553    2.3298 H   0  0  0  0  0
   -1.3839   -6.6177    0.5378 H   0  0  0  0  0
   -2.5692   -2.3317   -0.4068 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 10  1  0  0  0
  5  6  2  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
 10 15  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 39  1  0  0  0
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 30 31  1  0  0  0
 31 32  2  0  0  0
 32 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3597637

>  <PubChem CID>
122183765

>  <Formula>
C25H29ClN4O2

>  <Molecular Weight>
452.983000

>  <IUPAC Name>
N-[4-[4-(3-chloro-2-methoxyphenyl)piperazin-1-yl]butyl]quinoline-3-carboxamide

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=C(C=CC=C1Cl)N2CCN(CC2)CCCCNC(=O)C3=CC4=CC=CC=C4N=C3

>  <Isomeric SMILES>
COC1=C(C=CC=C1Cl)N2CCN(CC2)CCCCNC(=O)C3=CC4=CC=CC=C4N=C3

>  <InChI Std. ID>
InChI=1S/C25H29ClN4O2/c1-32-24-21(26)8-6-10-23(24)30-15-13-29(14-16-30)12-5-4-11-27-25(31)20-17-19-7-2-3-9-22(19)28-18-20/h2-3,6-10,17-18H,4-5,11-16H2,1H3,(H,27,31)

>  <InChI Key>
AENWLGXTORARIE-UHFFFAOYSA-N

