
 CHEMBL270580

 59 61  0  0  0  0  0  0  0  0999 V2000
   14.5591    7.0827    0.8393 C   0  0  0  0  0
   13.3838    6.1484    0.6075 C   0  0  0  0  0
   12.2807    6.8222   -0.2140 C   0  0  0  0  0
   11.1372    5.8561   -0.5189 C   0  0  0  0  0
   10.5597    5.4209    0.7162 O   0  0  0  0  0
    9.8426    4.2593    0.6794 C   0  0  0  0  0
    8.7515    4.1861    1.5478 C   0  0  0  0  0
    7.9670    3.0304    1.6109 C   0  0  0  0  0
    8.2785    1.9294    0.8119 C   0  0  0  0  0
    9.3887    1.9898   -0.0360 C   0  0  0  0  0
   10.1716    3.1504   -0.0931 C   0  0  0  0  0
    9.7719    0.8716   -0.9353 C   0  0  0  0  0
   10.2236    1.1604   -2.0389 O   0  0  0  0  0
    9.6288   -0.3958   -0.4050 N   0  0  0  0  0
    9.9755   -1.6094   -1.0376 C   0  0  0  0  0
   10.3841   -1.7115   -2.3669 C   0  0  0  0  0
   10.7523   -2.9513   -2.9104 C   0  0  0  0  0
   10.7109   -4.1339   -2.1406 C   0  0  0  0  0
   10.2679   -4.0101   -0.8123 C   0  0  0  0  0
    9.9087   -2.7706   -0.2689 C   0  0  0  0  0
   11.0553   -5.3890   -2.6952 N   0  0  0  0  0
    9.9312   -5.9542   -3.4804 C   0  0  0  0  0
   10.2942   -7.3285   -4.0856 C   0  0  0  0  0
   10.8056   -8.3188   -3.1094 N   0  0  0  0  0
   12.0016   -7.7069   -2.4760 C   0  0  0  0  0
   11.7427   -6.3416   -1.7952 C   0  0  0  0  0
    9.8103   -8.6989   -2.0919 C   0  0  0  0  0
    8.5948   -9.4181   -2.6654 C   0  0  0  0  0
   11.3023   -2.9576   -4.5568 Cl  0  0  0  0  0
   15.3211    6.5867    1.4489 H   0  0  0  0  0
   14.2417    7.9899    1.3629 H   0  0  0  0  0
   15.0202    7.3745   -0.1095 H   0  0  0  0  0
   12.9878    5.8292    1.5784 H   0  0  0  0  0
   13.7369    5.2478    0.0912 H   0  0  0  0  0
   12.6938    7.1958   -1.1584 H   0  0  0  0  0
   11.8937    7.6824    0.3445 H   0  0  0  0  0
   11.5399    5.0435   -1.1286 H   0  0  0  0  0
   10.3636    6.3698   -1.1013 H   0  0  0  0  0
    8.5028    5.0427    2.1703 H   0  0  0  0  0
    7.1064    2.9990    2.2752 H   0  0  0  0  0
    7.6376    1.0530    0.8404 H   0  0  0  0  0
   11.0476    3.1428   -0.7340 H   0  0  0  0  0
    9.3578   -0.4613    0.5681 H   0  0  0  0  0
   10.4336   -0.8396   -3.0111 H   0  0  0  0  0
   10.1697   -4.8783   -0.1704 H   0  0  0  0  0
    9.5838   -2.7374    0.7679 H   0  0  0  0  0
    9.6659   -5.2887   -4.3100 H   0  0  0  0  0
    9.0383   -6.0512   -2.8502 H   0  0  0  0  0
    9.4351   -7.7325   -4.6318 H   0  0  0  0  0
   11.0679   -7.1802   -4.8520 H   0  0  0  0  0
   12.4307   -8.4028   -1.7442 H   0  0  0  0  0
   12.7733   -7.5794   -3.2468 H   0  0  0  0  0
   11.1661   -6.5305   -0.8848 H   0  0  0  0  0
   12.7064   -5.9147   -1.4911 H   0  0  0  0  0
    9.4581   -7.8406   -1.5089 H   0  0  0  0  0
   10.2851   -9.3836   -1.3779 H   0  0  0  0  0
    7.9941   -8.7619   -3.3023 H   0  0  0  0  0
    7.9466   -9.7557   -1.8493 H   0  0  0  0  0
    8.8913  -10.2967   -3.2463 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  4  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  4 38  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 39  1  0  0  0
  8  9  2  0  0  0
  8 40  1  0  0  0
  9 10  1  0  0  0
  9 41  1  0  0  0
 10 11  2  0  0  0
 10 12  1  0  0  0
 11 42  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 14 43  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 44  1  0  0  0
 17 18  2  0  0  0
 17 29  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  2  0  0  0
 19 45  1  0  0  0
 20 46  1  0  0  0
 21 26  1  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 22 47  1  0  0  0
 22 48  1  0  0  0
 23 24  1  0  0  0
 23 49  1  0  0  0
 23 50  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  1  0  0  0
 25 51  1  0  0  0
 25 52  1  0  0  0
 26 53  1  0  0  0
 26 54  1  0  0  0
 27 28  1  0  0  0
 27 55  1  0  0  0
 27 56  1  0  0  0
 28 57  1  0  0  0
 28 58  1  0  0  0
 28 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL270580

>  <PubChem CID>
2067745

>  <Formula>
C23H30ClN3O2

>  <Molecular Weight>
415.962000

>  <IUPAC Name>
3-butoxy-N-[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]benzamide

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCOC1=CC=CC(=C1)C(=O)NC2=CC(=C(C=C2)N3CCN(CC3)CC)Cl

>  <Isomeric SMILES>
CCCCOC1=CC=CC(=C1)C(=O)NC2=CC(=C(C=C2)N3CCN(CC3)CC)Cl

>  <InChI Std. ID>
InChI=1S/C23H30ClN3O2/c1-3-5-15-29-20-8-6-7-18(16-20)23(28)25-19-9-10-22(21(24)17-19)27-13-11-26(4-2)12-14-27/h6-10,16-17H,3-5,11-15H2,1-2H3,(H,25,28)

>  <InChI Key>
IMLFGXXOMAMMFX-UHFFFAOYSA-N

