
 CHEMBL1287899

 54 56  0  0  0  0  0  0  0  0999 V2000
    0.4978    0.5513    1.2953 C   0  0  0  0  0
    1.9628    0.6114    0.8252 C   0  0  0  0  0
    2.8255   -0.1866    1.8151 C   0  0  0  0  0
    2.0500   -0.0131   -0.5765 C   0  0  0  0  0
    2.4286    2.0877    0.7797 C   0  0  0  0  0
    1.6657    3.0059    1.0645 O   0  0  0  0  0
    3.7476    2.2430    0.3806 N   0  0  0  0  0
    4.4640    3.4472    0.2145 C   0  0  0  0  0
    3.9551    4.7120    0.4948 C   0  0  0  0  0
    4.7317    5.8572    0.2615 C   0  0  0  0  0
    6.0398    5.7734   -0.2716 C   0  0  0  0  0
    6.5439    4.4875   -0.5115 C   0  0  0  0  0
    5.7704    3.3444   -0.2720 C   0  0  0  0  0
    6.7734    6.9345   -0.5966 N   0  0  0  0  0
    6.3065    7.5197   -1.8827 C   0  0  0  0  0
    6.9501    8.9036   -2.1068 C   0  0  0  0  0
    8.4174    8.8127   -2.0232 N   0  0  0  0  0
    8.8569    8.2759   -0.7264 C   0  0  0  0  0
    8.2551    6.8720   -0.4922 C   0  0  0  0  0
    9.2252    8.5225   -3.1271 C   0  0  0  0  0
   10.2758    7.8893   -3.0310 O   0  0  0  0  0
    8.8163    8.9694   -4.4841 C   0  0  0  0  0
    8.2710   10.2401   -4.7122 C   0  0  0  0  0
    7.8955   10.6137   -6.0051 C   0  0  0  0  0
    8.1025    9.7337   -7.0632 C   0  0  0  0  0
    8.6852    8.4883   -6.8574 C   0  0  0  0  0
    9.0473    8.1053   -5.5649 C   0  0  0  0  0
    7.7426   10.0961   -8.3010 F   0  0  0  0  0
    4.0273    7.3875    0.6864 Cl  0  0  0  0  0
   -0.1606    1.1045    0.6155 H   0  0  0  0  0
    0.3831    0.9899    2.2933 H   0  0  0  0  0
    0.1359   -0.4820    1.3413 H   0  0  0  0  0
    2.8402    0.2958    2.7991 H   0  0  0  0  0
    3.8646   -0.2723    1.4796 H   0  0  0  0  0
    2.4414   -1.2048    1.9435 H   0  0  0  0  0
    1.4961    0.5867   -1.3080 H   0  0  0  0  0
    1.6319   -1.0261   -0.5852 H   0  0  0  0  0
    3.0833   -0.0852   -0.9323 H   0  0  0  0  0
    4.2561    1.4006    0.1483 H   0  0  0  0  0
    2.9563    4.8434    0.8977 H   0  0  0  0  0
    7.5377    4.3445   -0.9246 H   0  0  0  0  0
    6.2076    2.3741   -0.4950 H   0  0  0  0  0
    5.2182    7.6429   -1.9030 H   0  0  0  0  0
    6.5804    6.8507   -2.7093 H   0  0  0  0  0
    6.6132    9.2920   -3.0671 H   0  0  0  0  0
    6.6237    9.6042   -1.3288 H   0  0  0  0  0
    9.9501    8.2320   -0.6767 H   0  0  0  0  0
    8.5161    8.9703    0.0507 H   0  0  0  0  0
    8.6652    6.1854   -1.2425 H   0  0  0  0  0
    8.5470    6.5196    0.5039 H   0  0  0  0  0
    8.1372   10.9402   -3.8911 H   0  0  0  0  0
    7.4517   11.5860   -6.1959 H   0  0  0  0  0
    8.8583    7.8277   -7.7013 H   0  0  0  0  0
    9.5151    7.1366   -5.3997 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  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  4 36  1  0  0  0
  4 37  1  0  0  0
  4 38  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  1  0  0  0
  7 39  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 40  1  0  0  0
 10 11  2  0  0  0
 10 29  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 12 41  1  0  0  0
 13 42  1  0  0  0
 14 19  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 43  1  0  0  0
 15 44  1  0  0  0
 16 17  1  0  0  0
 16 45  1  0  0  0
 16 46  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  1  0  0  0
 18 47  1  0  0  0
 18 48  1  0  0  0
 19 49  1  0  0  0
 19 50  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 51  1  0  0  0
 24 25  2  0  0  0
 24 52  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  2  0  0  0
 26 53  1  0  0  0
 27 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1287899

>  <PubChem CID>
52950120

>  <Formula>
C22H25ClFN3O2

>  <Molecular Weight>
417.909000

>  <IUPAC Name>
N-[3-chloro-4-[4-(4-fluorobenzoyl)piperazin-1-yl]phenyl]-2,2-dimethylpropanamide

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C)(C)C(=O)NC1=CC(=C(C=C1)N2CCN(CC2)C(=O)C3=CC=C(C=C3)F)Cl

>  <Isomeric SMILES>
CC(C)(C)C(=O)NC1=CC(=C(C=C1)N2CCN(CC2)C(=O)C3=CC=C(C=C3)F)Cl

>  <InChI Std. ID>
InChI=1S/C22H25ClFN3O2/c1-22(2,3)21(29)25-17-8-9-19(18(23)14-17)26-10-12-27(13-11-26)20(28)15-4-6-16(24)7-5-15/h4-9,14H,10-13H2,1-3H3,(H,25,29)

>  <InChI Key>
BAKBLSHZEWKOBG-UHFFFAOYSA-N

