
 CHEMBL3561719

 54 56  0  0  0  0  0  0  0  0999 V2000
    2.0007   -0.7350   -1.8358 C   0  0  0  0  0
    3.5102   -0.5949   -1.6296 C   0  0  0  0  0
    4.2694   -1.5532   -2.5534 C   0  0  0  0  0
    3.9290    0.8578   -1.7788 C   0  0  0  0  0
    4.0138    1.6698   -0.6369 C   0  0  0  0  0
    4.3782    3.0153   -0.7371 C   0  0  0  0  0
    4.6658    3.5825   -1.9836 C   0  0  0  0  0
    4.5667    2.7797   -3.1276 C   0  0  0  0  0
    4.1986    1.4353   -3.0265 C   0  0  0  0  0
    5.0739    5.0358   -2.1005 C   0  0  0  0  0
    6.3098    5.3744   -1.3701 N   0  0  0  0  0
    7.4811    4.5888   -1.8078 C   0  0  0  0  0
    7.9641    4.8970   -3.2342 C   0  0  0  0  0
    8.1665    6.3347   -3.4722 N   0  0  0  0  0
    7.1199    7.2131   -2.9405 C   0  0  0  0  0
    6.6377    6.8093   -1.5312 C   0  0  0  0  0
    8.8571    6.8077   -4.5852 C   0  0  0  0  0
    8.6416    7.8976   -5.1071 O   0  0  0  0  0
    9.9246    5.9192   -5.1098 C   0  0  0  0  0
   10.2343    5.9120   -6.4149 C   0  0  0  0  0
   11.2655    5.0384   -6.9941 C   0  0  0  0  0
   12.4086    4.6488   -6.2799 C   0  0  0  0  0
   13.3599    3.8039   -6.8584 C   0  0  0  0  0
   13.1838    3.3578   -8.1647 C   0  0  0  0  0
   12.0701    3.7559   -8.8995 C   0  0  0  0  0
   11.1170    4.5976   -8.3162 C   0  0  0  0  0
   14.4649    2.2081   -8.9444 Br  0  0  0  0  0
    1.4471   -0.1084   -1.1275 H   0  0  0  0  0
    1.6827   -1.7719   -1.6829 H   0  0  0  0  0
    1.7028   -0.4356   -2.8469 H   0  0  0  0  0
    3.7415   -0.9098   -0.6030 H   0  0  0  0  0
    4.0114   -1.4021   -3.6071 H   0  0  0  0  0
    4.0276   -2.5929   -2.3063 H   0  0  0  0  0
    5.3525   -1.4271   -2.4482 H   0  0  0  0  0
    3.7950    1.2586    0.3463 H   0  0  0  0  0
    4.4482    3.6213    0.1639 H   0  0  0  0  0
    4.7751    3.1942   -4.1113 H   0  0  0  0  0
    4.1215    0.8502   -3.9392 H   0  0  0  0  0
    4.2450    5.6317   -1.6954 H   0  0  0  0  0
    5.1449    5.3040   -3.1610 H   0  0  0  0  0
    7.3011    3.5131   -1.7037 H   0  0  0  0  0
    8.3040    4.8035   -1.1120 H   0  0  0  0  0
    8.8867    4.3393   -3.4098 H   0  0  0  0  0
    7.2379    4.5470   -3.9773 H   0  0  0  0  0
    7.4990    8.2416   -2.9094 H   0  0  0  0  0
    6.2858    7.2009   -3.6522 H   0  0  0  0  0
    7.4318    7.0515   -0.8119 H   0  0  0  0  0
    5.7807    7.4290   -1.2406 H   0  0  0  0  0
   10.4474    5.3057   -4.3895 H   0  0  0  0  0
    9.6852    6.5479   -7.1074 H   0  0  0  0  0
   12.5813    5.0013   -5.2666 H   0  0  0  0  0
   14.2325    3.5072   -6.2826 H   0  0  0  0  0
   11.9303    3.4168   -9.9225 H   0  0  0  0  0
   10.2503    4.8951   -8.9033 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  4  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  6  7  2  0  0  0
  6 36  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 37  1  0  0  0
  9 38  1  0  0  0
 10 11  1  0  0  0
 10 39  1  0  0  0
 10 40  1  0  0  0
 11 16  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 41  1  0  0  0
 12 42  1  0  0  0
 13 14  1  0  0  0
 13 43  1  0  0  0
 13 44  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  1  0  0  0
 15 45  1  0  0  0
 15 46  1  0  0  0
 16 47  1  0  0  0
 16 48  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  2  0  0  0
 19 49  1  0  0  0
 20 21  1  0  0  0
 20 50  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 51  1  0  0  0
 23 24  2  0  0  0
 23 52  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  2  0  0  0
 25 53  1  0  0  0
 26 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3561719

>  <PubChem CID>
73330418

>  <Formula>
C23H27BrN2O

>  <Molecular Weight>
427.386000

>  <IUPAC Name>
(E)-3-(4-bromophenyl)-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC(C)C1=CC=C(C=C1)CN2CCN(CC2)C(=O)C=CC3=CC=C(C=C3)Br

>  <Isomeric SMILES>
CC(C)C1=CC=C(C=C1)CN2CCN(CC2)C(=O)/C=C/C3=CC=C(C=C3)Br

>  <InChI Std. ID>
InChI=1S/C23H27BrN2O/c1-18(2)21-8-3-20(4-9-21)17-25-13-15-26(16-14-25)23(27)12-7-19-5-10-22(24)11-6-19/h3-12,18H,13-17H2,1-2H3/b12-7+

>  <InChI Key>
UYMYWXIKQXTQKA-KPKJPENVSA-N

