
 CHEMBL258335

 53 55  0  0  0  0  0  0  0  0999 V2000
    4.3344   -1.9176    0.8493 C   0  0  0  0  0
    4.3158   -0.5064    1.4288 C   0  0  0  0  0
    4.7998    0.5062    0.4785 N   0  0  0  0  0
    4.9693    1.8129    1.1678 C   0  0  0  0  0
    5.4384    2.9485    0.2221 C   0  0  0  0  0
    4.5100    3.0689   -0.9231 N   0  0  0  0  0
    4.3408    1.7883   -1.6360 C   0  0  0  0  0
    3.8631    0.6929   -0.6562 C   0  0  0  0  0
    4.7179    4.2173   -1.7061 C   0  0  0  0  0
    4.1752    5.4676   -1.3343 C   0  0  0  0  0
    4.3136    6.6018   -2.1501 C   0  0  0  0  0
    4.9930    6.5210   -3.3635 C   0  0  0  0  0
    5.5775    5.3046   -3.7226 C   0  0  0  0  0
    5.4440    4.1744   -2.9058 C   0  0  0  0  0
    5.1053    7.5849   -4.2812 N   0  0  0  0  0
    4.5746    8.8592   -4.1664 C   0  0  0  0  0
    3.9546    9.3167   -3.2127 O   0  0  0  0  0
    4.8178    9.7030   -5.4223 C   0  0  0  0  0
    4.1195    9.2285   -6.5666 O   0  0  0  0  0
    2.7081    9.4453   -6.4512 C   0  0  0  0  0
    2.0401    9.1621   -7.7738 C   0  0  0  0  0
    2.2577    7.9476   -8.4402 C   0  0  0  0  0
    1.6106    7.6725   -9.6469 C   0  0  0  0  0
    0.7343    8.6057  -10.1974 C   0  0  0  0  0
    0.5033    9.8134   -9.5419 C   0  0  0  0  0
    1.1500   10.0890   -8.3351 C   0  0  0  0  0
    3.2405    5.6498    0.1177 Cl  0  0  0  0  0
    4.0906   -2.6450    1.6303 H   0  0  0  0  0
    5.3241   -2.1696    0.4539 H   0  0  0  0  0
    3.5992   -2.0418    0.0483 H   0  0  0  0  0
    4.9736   -0.5144    2.3071 H   0  0  0  0  0
    3.3066   -0.2679    1.7869 H   0  0  0  0  0
    5.7137    1.7084    1.9662 H   0  0  0  0  0
    4.0227    2.1136    1.6378 H   0  0  0  0  0
    5.4851    3.8795    0.7989 H   0  0  0  0  0
    6.4522    2.7317   -0.1385 H   0  0  0  0  0
    3.5928    1.8954   -2.4308 H   0  0  0  0  0
    5.2852    1.4646   -2.0915 H   0  0  0  0  0
    2.8625    0.9529   -0.2850 H   0  0  0  0  0
    3.7734   -0.2358   -1.2291 H   0  0  0  0  0
    3.8517    7.5273   -1.8219 H   0  0  0  0  0
    6.1362    5.2061   -4.6506 H   0  0  0  0  0
    5.9202    3.2542   -3.2318 H   0  0  0  0  0
    5.5604    7.3752   -5.1640 H   0  0  0  0  0
    5.8893    9.6727   -5.6494 H   0  0  0  0  0
    4.5668   10.7502   -5.2187 H   0  0  0  0  0
    2.5195   10.4834   -6.1526 H   0  0  0  0  0
    2.2873    8.7782   -5.6901 H   0  0  0  0  0
    2.9378    7.2112   -8.0187 H   0  0  0  0  0
    1.7900    6.7295  -10.1558 H   0  0  0  0  0
    0.2305    8.3914  -11.1360 H   0  0  0  0  0
   -0.1826   10.5403   -9.9690 H   0  0  0  0  0
    0.9514   11.0355   -7.8363 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  8  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  1  0  0  0
  7 37  1  0  0  0
  7 38  1  0  0  0
  8 39  1  0  0  0
  8 40  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
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 10 27  1  0  0  0
 11 12  2  0  0  0
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 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 42  1  0  0  0
 14 43  1  0  0  0
 15 16  1  0  0  0
 15 44  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 18 45  1  0  0  0
 18 46  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 47  1  0  0  0
 20 48  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
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 23 24  2  0  0  0
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 26 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL258335

>  <PubChem CID>
44455049

>  <Formula>
C21H26ClN3O2

>  <Molecular Weight>
387.908000

>  <IUPAC Name>
N-[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]-2-phenylmethoxyacetamide

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCN1CCN(CC1)C2=C(C=C(C=C2)NC(=O)COCC3=CC=CC=C3)Cl

>  <Isomeric SMILES>
CCN1CCN(CC1)C2=C(C=C(C=C2)NC(=O)COCC3=CC=CC=C3)Cl

>  <InChI Std. ID>
InChI=1S/C21H26ClN3O2/c1-2-24-10-12-25(13-11-24)20-9-8-18(14-19(20)22)23-21(26)16-27-15-17-6-4-3-5-7-17/h3-9,14H,2,10-13,15-16H2,1H3,(H,23,26)

>  <InChI Key>
SOYBOJZGAPAEEA-UHFFFAOYSA-N

