
 CHEMBL3560573

 45 47  0  0  0  0  0  0  0  0999 V2000
    1.1480    0.9863   -0.5609 C   0  0  0  0  0
   -0.3570    1.0157   -0.9059 C   0  0  0  0  0
   -0.9318   -0.3140   -1.1657 N   0  0  0  0  0
   -0.4702   -1.3897   -0.2872 C   0  0  0  0  0
    1.0400   -1.3383   -0.0183 C   0  0  0  0  0
    1.5421   -0.0251    0.4442 N   0  0  0  0  0
    1.0539    0.3532    1.7830 C   0  0  0  0  0
    1.4562   -0.5897    2.8980 C   0  0  0  0  0
    0.5555   -0.8592    3.9405 C   0  0  0  0  0
    0.9178   -1.7161    4.9777 C   0  0  0  0  0
    2.1669   -2.3166    5.0099 C   0  0  0  0  0
    3.0662   -2.0361    3.9918 C   0  0  0  0  0
    2.7318   -1.1725    2.9506 C   0  0  0  0  0
    4.2772   -2.6080    4.0079 F   0  0  0  0  0
    0.0412   -1.9621    5.9600 F   0  0  0  0  0
   -2.2090   -0.4781   -1.6935 C   0  0  0  0  0
   -2.9152   -1.4608   -1.4753 O   0  0  0  0  0
   -2.6865    0.6038   -2.5847 C   0  0  0  0  0
   -3.9927    0.8965   -2.6441 C   0  0  0  0  0
   -4.4727    1.9175   -3.5703 C   0  0  0  0  0
   -4.9461    1.5390   -4.8312 C   0  0  0  0  0
   -5.3513    2.5098   -5.7493 C   0  0  0  0  0
   -5.2829    3.8583   -5.4033 C   0  0  0  0  0
   -4.8186    4.2452   -4.1467 C   0  0  0  0  0
   -4.4122    3.2734   -3.2295 C   0  0  0  0  0
   -5.8148    5.1738   -6.6519 Br  0  0  0  0  0
    1.7089    0.7790   -1.4820 H   0  0  0  0  0
    1.4710    1.9852   -0.2419 H   0  0  0  0  0
   -0.4990    1.6691   -1.7710 H   0  0  0  0  0
   -0.9305    1.4549   -0.0807 H   0  0  0  0  0
   -1.0355   -1.3211    0.6496 H   0  0  0  0  0
   -0.7188   -2.3547   -0.7447 H   0  0  0  0  0
    1.3153   -2.1371    0.6781 H   0  0  0  0  0
    1.5678   -1.5827   -0.9507 H   0  0  0  0  0
   -0.0370    0.4622    1.7866 H   0  0  0  0  0
    1.4662    1.3359    2.0479 H   0  0  0  0  0
   -0.4346   -0.4111    3.9582 H   0  0  0  0  0
    2.4362   -2.9882    5.8156 H   0  0  0  0  0
    3.4642   -0.9765    2.1713 H   0  0  0  0  0
   -1.9609    1.0946   -3.2202 H   0  0  0  0  0
   -4.7323    0.3779   -2.0401 H   0  0  0  0  0
   -4.9909    0.4877   -5.1086 H   0  0  0  0  0
   -5.7102    2.2036   -6.7282 H   0  0  0  0  0
   -4.7647    5.2959   -3.8747 H   0  0  0  0  0
   -4.0453    3.5810   -2.2531 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  3 16  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 35  1  0  0  0
  7 36  1  0  0  0
  8 13  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 37  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 38  1  0  0  0
 12 13  2  0  0  0
 12 14  1  0  0  0
 13 39  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  2  0  0  0
 18 40  1  0  0  0
 19 20  1  0  0  0
 19 41  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 42  1  0  0  0
 22 23  2  0  0  0
 22 43  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  2  0  0  0
 24 44  1  0  0  0
 25 45  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3560573

>  <PubChem CID>
73330398

>  <Formula>
C20H19BrF2N2O

>  <Molecular Weight>
421.286000

>  <IUPAC Name>
(E)-3-(4-bromophenyl)-1-[4-[(3,5-difluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CN(CCN1CC2=CC(=CC(=C2)F)F)C(=O)C=CC3=CC=C(C=C3)Br

>  <Isomeric SMILES>
C1CN(CCN1CC2=CC(=CC(=C2)F)F)C(=O)/C=C/C3=CC=C(C=C3)Br

>  <InChI Std. ID>
InChI=1S/C20H19BrF2N2O/c21-17-4-1-15(2-5-17)3-6-20(26)25-9-7-24(8-10-25)14-16-11-18(22)13-19(23)12-16/h1-6,11-13H,7-10,14H2/b6-3+

>  <InChI Key>
ALWZDEOVAJDSBI-ZZXKWVIFSA-N

