
 CHEMBL438706

 49 51  0  0  0  0  0  0  0  0999 V2000
    2.9211    0.1570    2.7865 C   0  0  0  0  0
    3.1824   -0.0035    1.2921 C   0  0  0  0  0
    3.8908    1.1420    0.7013 N   0  0  0  0  0
    3.0796    2.3829    0.7445 C   0  0  0  0  0
    3.7815    3.5818    0.0657 C   0  0  0  0  0
    4.1359    3.2481   -1.3350 N   0  0  0  0  0
    4.9619    2.0275   -1.4094 C   0  0  0  0  0
    4.2312    0.8513   -0.7158 C   0  0  0  0  0
    4.5603    4.3884   -2.0450 C   0  0  0  0  0
    3.6255    5.3189   -2.5550 C   0  0  0  0  0
    4.0329    6.5117   -3.1699 C   0  0  0  0  0
    5.3864    6.8093   -3.3031 C   0  0  0  0  0
    6.3244    5.8747   -2.8555 C   0  0  0  0  0
    5.9174    4.6864   -2.2332 C   0  0  0  0  0
    5.8841    8.0100   -3.8543 N   0  0  0  0  0
    5.1528    9.1343   -4.2096 C   0  0  0  0  0
    3.9360    9.2652   -4.1109 O   0  0  0  0  0
    6.0226   10.2745   -4.7237 C   0  0  0  0  0
    5.7235   10.6361   -6.1578 C   0  0  0  0  0
    6.4678   10.0739   -7.2062 C   0  0  0  0  0
    6.1764   10.4041   -8.5306 C   0  0  0  0  0
    5.1405   11.2885   -8.8069 C   0  0  0  0  0
    4.3854   11.8472   -7.7838 C   0  0  0  0  0
    4.6738   11.5188   -6.4590 C   0  0  0  0  0
    4.8646   11.6033  -10.0792 F   0  0  0  0  0
    1.9167    5.0178   -2.4711 Cl  0  0  0  0  0
    2.5415   -0.7825    3.2016 H   0  0  0  0  0
    2.1711    0.9280    2.9879 H   0  0  0  0  0
    3.8391    0.4148    3.3249 H   0  0  0  0  0
    2.2342   -0.1952    0.7744 H   0  0  0  0  0
    3.8020   -0.9009    1.1697 H   0  0  0  0  0
    2.8879    2.6700    1.7838 H   0  0  0  0  0
    2.1081    2.2170    0.2601 H   0  0  0  0  0
    3.1074    4.4445    0.1178 H   0  0  0  0  0
    4.6890    3.8415    0.6278 H   0  0  0  0  0
    5.1432    1.7602   -2.4574 H   0  0  0  0  0
    5.9312    2.1753   -0.9172 H   0  0  0  0  0
    3.3205    0.6134   -1.2822 H   0  0  0  0  0
    4.8861   -0.0273   -0.7597 H   0  0  0  0  0
    3.2664    7.1859   -3.5376 H   0  0  0  0  0
    7.3907    6.0642   -2.9509 H   0  0  0  0  0
    6.6899    4.0193   -1.8628 H   0  0  0  0  0
    6.8910    8.0729   -3.9305 H   0  0  0  0  0
    7.0880   10.0379   -4.6186 H   0  0  0  0  0
    5.8517   11.1417   -4.0732 H   0  0  0  0  0
    7.2760    9.3760   -7.0017 H   0  0  0  0  0
    6.7463    9.9755   -9.3484 H   0  0  0  0  0
    3.5739   12.5270   -8.0222 H   0  0  0  0  0
    4.0670   11.9442   -5.6611 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  8  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  1  0  0  0
  7 36  1  0  0  0
  7 37  1  0  0  0
  8 38  1  0  0  0
  8 39  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 26  1  0  0  0
 11 12  2  0  0  0
 11 40  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 41  1  0  0  0
 14 42  1  0  0  0
 15 16  1  0  0  0
 15 43  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 18 44  1  0  0  0
 18 45  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 46  1  0  0  0
 21 22  2  0  0  0
 21 47  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 23 48  1  0  0  0
 24 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL438706

>  <PubChem CID>
44455192

>  <Formula>
C20H23ClFN3O

>  <Molecular Weight>
375.872000

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

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCN1CCN(CC1)C2=C(C=C(C=C2)NC(=O)CC3=CC=C(C=C3)F)Cl

>  <Isomeric SMILES>
CCN1CCN(CC1)C2=C(C=C(C=C2)NC(=O)CC3=CC=C(C=C3)F)Cl

>  <InChI Std. ID>
InChI=1S/C20H23ClFN3O/c1-2-24-9-11-25(12-10-24)19-8-7-17(14-18(19)21)23-20(26)13-15-3-5-16(22)6-4-15/h3-8,14H,2,9-13H2,1H3,(H,23,26)

>  <InChI Key>
ZGDAAENDKZIMAW-UHFFFAOYSA-N

