
 CHEMBL3561756

 48 50  0  0  0  0  0  0  0  0999 V2000
    1.5244    0.4034    1.1985 C   0  0  0  0  0
    1.4103   -0.5156    0.0216 C   0  0  0  0  0
    0.1939   -0.6387   -0.6530 C   0  0  0  0  0
    0.0604   -1.4723   -1.7579 C   0  0  0  0  0
    1.1597   -2.2004   -2.2099 C   0  0  0  0  0
    2.3965   -2.0967   -1.5535 C   0  0  0  0  0
    2.5120   -1.2484   -0.4391 C   0  0  0  0  0
    3.5917   -2.8877   -2.0452 C   0  0  0  0  0
    4.1036   -3.8629   -1.0658 N   0  0  0  0  0
    3.1189   -4.9034   -0.7057 C   0  0  0  0  0
    2.7650   -5.8797   -1.8406 C   0  0  0  0  0
    3.9445   -6.4454   -2.5126 N   0  0  0  0  0
    5.0472   -5.5109   -2.7596 C   0  0  0  0  0
    5.3099   -4.5442   -1.5882 C   0  0  0  0  0
    3.8317   -7.4975   -3.4180 C   0  0  0  0  0
    4.5973   -7.6701   -4.3626 O   0  0  0  0  0
    2.7220   -8.4511   -3.1650 C   0  0  0  0  0
    2.0759   -9.0201   -4.1931 C   0  0  0  0  0
    1.0014  -10.0106   -4.0338 C   0  0  0  0  0
    0.1196   -9.9991   -2.9429 C   0  0  0  0  0
   -0.8885  -10.9609   -2.8290 C   0  0  0  0  0
   -1.0310  -11.9326   -3.8157 C   0  0  0  0  0
   -0.1818  -11.9445   -4.9191 C   0  0  0  0  0
    0.8270  -10.9822   -5.0291 C   0  0  0  0  0
   -2.3858  -13.2403   -3.6562 Br  0  0  0  0  0
   -0.8738    0.0568   -0.2357 F   0  0  0  0  0
    1.4120    1.4432    0.8753 H   0  0  0  0  0
    2.4968    0.3039    1.6919 H   0  0  0  0  0
    0.7521    0.1710    1.9388 H   0  0  0  0  0
   -0.8989   -1.5459   -2.2601 H   0  0  0  0  0
    1.0462   -2.8470   -3.0768 H   0  0  0  0  0
    3.4708   -1.1713    0.0718 H   0  0  0  0  0
    4.3805   -2.1574   -2.2713 H   0  0  0  0  0
    3.3415   -3.3617   -3.0014 H   0  0  0  0  0
    2.2022   -4.4581   -0.3030 H   0  0  0  0  0
    3.5389   -5.4830    0.1279 H   0  0  0  0  0
    2.1443   -6.6792   -1.4270 H   0  0  0  0  0
    2.1662   -5.3781   -2.6098 H   0  0  0  0  0
    5.9590   -6.0855   -2.9634 H   0  0  0  0  0
    4.8102   -4.9535   -3.6738 H   0  0  0  0  0
    5.7581   -5.1123   -0.7618 H   0  0  0  0  0
    6.0661   -3.8052   -1.8793 H   0  0  0  0  0
    2.5165   -8.6981   -2.1326 H   0  0  0  0  0
    2.3631   -8.7766   -5.2147 H   0  0  0  0  0
    0.1995   -9.2412   -2.1678 H   0  0  0  0  0
   -1.5539  -10.9408   -1.9700 H   0  0  0  0  0
   -0.2912  -12.6968   -5.6960 H   0  0  0  0  0
    1.4858  -11.0091   -5.8950 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  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 26  1  0  0  0
  4  5  2  0  0  0
  4 30  1  0  0  0
  5  6  1  0  0  0
  5 31  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 32  1  0  0  0
  8  9  1  0  0  0
  8 33  1  0  0  0
  8 34  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 35  1  0  0  0
 10 36  1  0  0  0
 11 12  1  0  0  0
 11 37  1  0  0  0
 11 38  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  1  0  0  0
 13 39  1  0  0  0
 13 40  1  0  0  0
 14 41  1  0  0  0
 14 42  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  2  0  0  0
 17 43  1  0  0  0
 18 19  1  0  0  0
 18 44  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 45  1  0  0  0
 21 22  2  0  0  0
 21 46  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 23 47  1  0  0  0
 24 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3561756

>  <PubChem CID>
73330396

>  <Formula>
C21H22BrFN2O

>  <Molecular Weight>
417.322000

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

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=C(C=CC(=C1)CN2CCN(CC2)C(=O)C=CC3=CC=C(C=C3)Br)F

>  <Isomeric SMILES>
CC1=C(C=CC(=C1)CN2CCN(CC2)C(=O)/C=C/C3=CC=C(C=C3)Br)F

>  <InChI Std. ID>
InChI=1S/C21H22BrFN2O/c1-16-14-18(4-8-20(16)23)15-24-10-12-25(13-11-24)21(26)9-5-17-2-6-19(22)7-3-17/h2-9,14H,10-13,15H2,1H3/b9-5+

>  <InChI Key>
AVQGKZROIATJSS-WEVVVXLNSA-N

