
 CHEMBL481129

 62 64  0  0  0  0  0  0  0  0999 V2000
    5.1683    1.5314    6.4569 C   0  0  0  0  0
    5.1996    2.9008    6.9831 N   0  0  0  0  0
    5.8444    2.9017    8.2980 C   0  0  0  0  0
    5.8864    3.7829    6.0197 C   0  0  0  0  0
    5.8199    5.2731    6.3873 C   0  0  0  0  0
    6.5854    6.1239    5.3729 C   0  0  0  0  0
    5.8861    6.1345    4.1288 O   0  0  0  0  0
    6.5044    6.7543    3.0763 C   0  0  0  0  0
    5.7261    6.8806    1.9226 C   0  0  0  0  0
    6.2574    7.4477    0.7591 C   0  0  0  0  0
    7.5825    7.9004    0.7331 C   0  0  0  0  0
    8.3515    7.7908    1.9000 C   0  0  0  0  0
    7.8176    7.2233    3.0609 C   0  0  0  0  0
    8.2000    8.4494   -0.5372 C   0  0  0  0  0
    8.4921    7.4186   -1.5513 N   0  0  0  0  0
    9.4470    6.4078   -1.0737 C   0  0  0  0  0
    9.5840    5.2809   -2.0940 C   0  0  0  0  0
    9.9709    5.7817   -3.4885 C   0  0  0  0  0
    9.1577    7.0128   -3.8965 C   0  0  0  0  0
    9.0063    8.0426   -2.7781 C   0  0  0  0  0
   11.4144    6.0029   -3.6203 N   0  0  0  0  0
   12.2572    4.9239   -3.8274 C   0  0  0  0  0
   11.8504    3.7628   -3.8794 O   0  0  0  0  0
   13.7118    5.1776   -3.9999 C   0  0  0  0  0
   14.2206    6.4175   -4.3953 C   0  0  0  0  0
   15.5960    6.5711   -4.6136 C   0  0  0  0  0
   16.4683    5.4873   -4.4450 C   0  0  0  0  0
   15.9610    4.2472   -4.0549 C   0  0  0  0  0
   14.5899    4.0934   -3.8360 C   0  0  0  0  0
   18.1693    5.6097   -4.7177 Cl  0  0  0  0  0
   16.1544    8.1308   -5.1107 Cl  0  0  0  0  0
    4.6368    1.4965    5.4995 H   0  0  0  0  0
    4.6252    0.8673    7.1388 H   0  0  0  0  0
    6.1753    1.1238    6.3087 H   0  0  0  0  0
    5.3571    2.1834    8.9677 H   0  0  0  0  0
    5.7469    3.8756    8.7869 H   0  0  0  0  0
    6.9080    2.6441    8.2379 H   0  0  0  0  0
    5.4141    3.6621    5.0361 H   0  0  0  0  0
    6.9349    3.4759    5.9076 H   0  0  0  0  0
    6.2678    5.4464    7.3710 H   0  0  0  0  0
    4.7716    5.5918    6.4288 H   0  0  0  0  0
    7.5906    5.7019    5.2576 H   0  0  0  0  0
    6.6600    7.1508    5.7500 H   0  0  0  0  0
    4.6991    6.5227    1.9251 H   0  0  0  0  0
    5.6393    7.5143   -0.1340 H   0  0  0  0  0
    9.3876    8.1218    1.9036 H   0  0  0  0  0
    8.4665    7.1455    3.9260 H   0  0  0  0  0
    9.1043    9.0224   -0.2934 H   0  0  0  0  0
    7.4849    9.1739   -0.9507 H   0  0  0  0  0
    9.0984    5.9444   -0.1450 H   0  0  0  0  0
   10.4263    6.8573   -0.8644 H   0  0  0  0  0
   10.3059    4.5434   -1.7243 H   0  0  0  0  0
    8.6187    4.7611   -2.1665 H   0  0  0  0  0
    9.7265    4.9838   -4.2030 H   0  0  0  0  0
    9.6000    7.4898   -4.7795 H   0  0  0  0  0
    8.1533    6.6795   -4.1905 H   0  0  0  0  0
    9.9675    8.5396   -2.5929 H   0  0  0  0  0
    8.3079    8.8135   -3.1266 H   0  0  0  0  0
   11.7962    6.9017   -3.3631 H   0  0  0  0  0
   13.5590    7.2596   -4.5758 H   0  0  0  0  0
   16.6215    3.3915   -3.9322 H   0  0  0  0  0
   14.2048    3.1142   -3.5508 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
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  4 39  1  0  0  0
  5  6  1  0  0  0
  5 40  1  0  0  0
  5 41  1  0  0  0
  6  7  1  0  0  0
  6 42  1  0  0  0
  6 43  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 44  1  0  0  0
 10 11  2  0  0  0
 10 45  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 12 46  1  0  0  0
 13 47  1  0  0  0
 14 15  1  0  0  0
 14 48  1  0  0  0
 14 49  1  0  0  0
 15 20  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 50  1  0  0  0
 16 51  1  0  0  0
 17 18  1  0  0  0
 17 52  1  0  0  0
 17 53  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 18 54  1  0  0  0
 19 20  1  0  0  0
 19 55  1  0  0  0
 19 56  1  0  0  0
 20 57  1  0  0  0
 20 58  1  0  0  0
 21 22  1  0  0  0
 21 59  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 60  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 30  1  0  0  0
 28 29  2  0  0  0
 28 61  1  0  0  0
 29 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL481129

>  <PubChem CID>
18613636

>  <Formula>
C24H31Cl2N3O2

>  <Molecular Weight>
464.431000

>  <IUPAC Name>
3,4-dichloro-N-[1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]piperidin-4-yl]benzamide

>  <XlogP>
4.900

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN(C)CCCOC1=CC=C(C=C1)CN2CCC(CC2)NC(=O)C3=CC(=C(C=C3)Cl)Cl

>  <Isomeric SMILES>
CN(C)CCCOC1=CC=C(C=C1)CN2CCC(CC2)NC(=O)C3=CC(=C(C=C3)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C24H31Cl2N3O2/c1-28(2)12-3-15-31-21-7-4-18(5-8-21)17-29-13-10-20(11-14-29)27-24(30)19-6-9-22(25)23(26)16-19/h4-9,16,20H,3,10-15,17H2,1-2H3,(H,27,30)

>  <InChI Key>
AXLDTHFWOBTJAN-UHFFFAOYSA-N

