
 CHEMBL191619

 54 57  0  0  0  0  0  0  0  0999 V2000
    1.6364    4.4221    0.7170 C   0  0  0  0  0
    2.8979    4.7833   -0.0068 C   0  0  0  0  0
    2.8391    4.8415   -1.3571 N   0  0  0  0  0
    3.9328    5.2256   -2.0393 C   0  0  0  0  0
    5.1465    5.5806   -1.4132 C   0  0  0  0  0
    5.1791    5.4848   -0.0090 C   0  0  0  0  0
    4.0522    5.0872    0.7013 C   0  0  0  0  0
    6.2525    6.0068   -2.1987 C   0  0  0  0  0
    6.1335    6.0589   -3.5889 C   0  0  0  0  0
    4.9387    5.6892   -4.1991 C   0  0  0  0  0
    3.8562    5.2808   -3.4211 C   0  0  0  0  0
    7.3826    6.3726   -1.5075 O   0  0  0  0  0
    8.6181    6.5403   -2.2171 C   0  0  0  0  0
    9.2400    5.1728   -2.5410 C   0  0  0  0  0
   10.5425    5.1886   -3.2415 N   0  0  0  0  0
   10.9158    3.7878   -3.5473 C   0  0  0  0  0
   12.3802    3.5714   -3.9771 C   0  0  0  0  0
   13.3807    4.1743   -3.0799 N   0  0  0  0  0
   13.0360    5.6067   -2.9391 C   0  0  0  0  0
   11.5865    5.8749   -2.4541 C   0  0  0  0  0
   13.4725    3.5351   -1.7514 C   0  0  0  0  0
   13.8641    2.0682   -1.7370 C   0  0  0  0  0
   13.0216    1.0856   -1.1721 C   0  0  0  0  0
   13.4081   -0.2601   -1.1109 C   0  0  0  0  0
   14.6441   -0.6594   -1.6034 C   0  0  0  0  0
   15.4966    0.2901   -2.1559 C   0  0  0  0  0
   15.1174    1.6386   -2.2181 C   0  0  0  0  0
   16.2892    2.7355   -2.8663 Cl  0  0  0  0  0
   11.4762    1.4524   -0.4801 Cl  0  0  0  0  0
    1.2457    5.2995    1.2427 H   0  0  0  0  0
    1.8205    3.6222    1.4406 H   0  0  0  0  0
    0.8704    4.0757    0.0155 H   0  0  0  0  0
    6.0872    5.7295    0.5368 H   0  0  0  0  0
    4.0744    5.0277    1.7844 H   0  0  0  0  0
    6.9448    6.3851   -4.2300 H   0  0  0  0  0
    4.8433    5.7269   -5.2812 H   0  0  0  0  0
    2.9231    5.0023   -3.9061 H   0  0  0  0  0
    9.2754    7.0842   -1.5293 H   0  0  0  0  0
    8.5073    7.1837   -3.0960 H   0  0  0  0  0
    8.5279    4.6132   -3.1598 H   0  0  0  0  0
    9.3171    4.6044   -1.6033 H   0  0  0  0  0
   10.2692    3.4274   -4.3569 H   0  0  0  0  0
   10.7185    3.1488   -2.6812 H   0  0  0  0  0
   12.5707    2.5001   -4.1082 H   0  0  0  0  0
   12.5161    4.0067   -4.9770 H   0  0  0  0  0
   13.7454    6.0982   -2.2614 H   0  0  0  0  0
   13.1788    6.0939   -3.9132 H   0  0  0  0  0
   11.5114    5.5990   -1.3953 H   0  0  0  0  0
   11.4173    6.9570   -2.5100 H   0  0  0  0  0
   12.5485    3.6902   -1.1911 H   0  0  0  0  0
   14.2370    4.0607   -1.1620 H   0  0  0  0  0
   12.7478   -1.0016   -0.6653 H   0  0  0  0  0
   14.9461   -1.7017   -1.5454 H   0  0  0  0  0
   16.4698   -0.0223   -2.5286 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  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  4 11  1  0  0  0
  4  5  2  0  0  0
  5  8  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 33  1  0  0  0
  7 34  1  0  0  0
  8  9  2  0  0  0
  8 12  1  0  0  0
  9 10  1  0  0  0
  9 35  1  0  0  0
 10 11  2  0  0  0
 10 36  1  0  0  0
 11 37  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 38  1  0  0  0
 13 39  1  0  0  0
 14 15  1  0  0  0
 14 40  1  0  0  0
 14 41  1  0  0  0
 15 20  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 42  1  0  0  0
 16 43  1  0  0  0
 17 18  1  0  0  0
 17 44  1  0  0  0
 17 45  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  1  0  0  0
 19 46  1  0  0  0
 19 47  1  0  0  0
 20 48  1  0  0  0
 20 49  1  0  0  0
 21 22  1  0  0  0
 21 50  1  0  0  0
 21 51  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 29  1  0  0  0
 24 25  2  0  0  0
 24 52  1  0  0  0
 25 26  1  0  0  0
 25 53  1  0  0  0
 26 27  2  0  0  0
 26 54  1  0  0  0
 27 28  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL191619

>  <PubChem CID>
11407766

>  <Formula>
C23H25Cl2N3O

>  <Molecular Weight>
430.373000

>  <IUPAC Name>
5-[2-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]ethoxy]-2-methylquinoline

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=NC2=C(C=C1)C(=CC=C2)OCCN3CCN(CC3)CC4=C(C=CC=C4Cl)Cl

>  <Isomeric SMILES>
CC1=NC2=C(C=C1)C(=CC=C2)OCCN3CCN(CC3)CC4=C(C=CC=C4Cl)Cl

>  <InChI Std. ID>
InChI=1S/C23H25Cl2N3O/c1-17-8-9-18-22(26-17)6-3-7-23(18)29-15-14-27-10-12-28(13-11-27)16-19-20(24)4-2-5-21(19)25/h2-9H,10-16H2,1H3

>  <InChI Key>
BHJQEHIYNQGURO-UHFFFAOYSA-N

