
 AC1LOGL1

 45 47  0  0  0  0  0  0  0  0999 V2000
    0.9689    1.1642   -0.4250 C   0  0  0  0  0
   -0.5716    1.2074   -0.5017 C   0  0  0  0  0
   -1.2114   -0.0942   -0.7246 N   0  0  0  0  0
   -0.5668   -1.2600   -0.1056 C   0  0  0  0  0
    0.9677   -1.1963   -0.1062 C   0  0  0  0  0
    1.5293    0.0704    0.3981 N   0  0  0  0  0
    1.2659    0.2977    1.8318 C   0  0  0  0  0
    1.8134   -0.7848    2.7406 C   0  0  0  0  0
    3.1786   -1.1055    2.7330 C   0  0  0  0  0
    3.6763   -2.1079    3.5676 C   0  0  0  0  0
    2.8170   -2.7959    4.4225 C   0  0  0  0  0
    1.4597   -2.4815    4.4458 C   0  0  0  0  0
    0.9599   -1.4802    3.6114 C   0  0  0  0  0
   -2.5502   -0.0626   -1.1082 C   0  0  0  0  0
   -3.0946    0.9459   -1.5548 O   0  0  0  0  0
   -3.3369   -1.3120   -0.9129 C   0  0  0  0  0
   -4.5377   -1.4743   -1.4898 C   0  0  0  0  0
   -5.3657   -2.6680   -1.2632 C   0  0  0  0  0
   -4.8091   -3.9524   -1.1722 C   0  0  0  0  0
   -5.6200   -5.0668   -0.9416 C   0  0  0  0  0
   -6.9971   -4.9040   -0.8180 C   0  0  0  0  0
   -7.5700   -3.6392   -0.9320 C   0  0  0  0  0
   -6.7555   -2.5254   -1.1600 C   0  0  0  0  0
   -8.0934   -6.4090   -0.4957 Br  0  0  0  0  0
    1.3614    1.0491   -1.4443 H   0  0  0  0  0
    1.3478    2.1327   -0.0757 H   0  0  0  0  0
   -0.8707    1.9020   -1.2954 H   0  0  0  0  0
   -0.9814    1.6033    0.4356 H   0  0  0  0  0
   -0.9501   -1.3407    0.9179 H   0  0  0  0  0
   -0.8654   -2.1638   -0.6474 H   0  0  0  0  0
    1.3716   -2.0566    0.4392 H   0  0  0  0  0
    1.3195   -1.3307   -1.1384 H   0  0  0  0  0
    0.1950    0.4249    2.0293 H   0  0  0  0  0
    1.7429    1.2382    2.1381 H   0  0  0  0  0
    3.8552   -0.5794    2.0626 H   0  0  0  0  0
    4.7349   -2.3526    3.5482 H   0  0  0  0  0
    3.2060   -3.5760    5.0716 H   0  0  0  0  0
    0.7906   -3.0157    5.1155 H   0  0  0  0  0
   -0.1019   -1.2477    3.6458 H   0  0  0  0  0
   -2.9544   -2.0600   -0.2351 H   0  0  0  0  0
   -4.9588   -0.6955   -2.1233 H   0  0  0  0  0
   -3.7382   -4.1039   -1.2838 H   0  0  0  0  0
   -5.1676   -6.0517   -0.8635 H   0  0  0  0  0
   -8.6449   -3.5071   -0.8424 H   0  0  0  0  0
   -7.2163   -1.5422   -1.2401 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  2 28  1  0  0  0
  3  4  1  0  0  0
  3 14  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  4 30  1  0  0  0
  5  6  1  0  0  0
  5 31  1  0  0  0
  5 32  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 33  1  0  0  0
  7 34  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 35  1  0  0  0
 10 11  2  0  0  0
 10 36  1  0  0  0
 11 12  1  0  0  0
 11 37  1  0  0  0
 12 13  2  0  0  0
 12 38  1  0  0  0
 13 39  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  2  0  0  0
 16 40  1  0  0  0
 17 18  1  0  0  0
 17 41  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 42  1  0  0  0
 20 21  2  0  0  0
 20 43  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 44  1  0  0  0
 23 45  1  0  0  0
M  END

>  <Chemical Name>
AC1LOGL1

>  <PubChem CID>
1220338

>  <Formula>
C20H21BrN2O

>  <Molecular Weight>
385.305000

>  <IUPAC Name>
(E)-1-(4-benzylpiperazin-1-yl)-3-(4-bromophenyl)prop-2-en-1-one

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

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

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

>  <InChI Std. ID>
InChI=1S/C20H21BrN2O/c21-19-9-6-17(7-10-19)8-11-20(24)23-14-12-22(13-15-23)16-18-4-2-1-3-5-18/h1-11H,12-16H2/b11-8+

>  <InChI Key>
GWYCSMPTXOHOLA-DHZHZOJOSA-N

