
 CHEMBL3561875

 41 43  0  0  0  0  0  0  0  0999 V2000
    2.5833    2.1221    0.2867 C   0  0  0  0  0
    1.8506    2.5445   -1.0089 C   0  0  0  0  0
    2.1185    1.6706   -2.1605 N   0  0  0  0  0
    2.2757    0.2395   -1.8701 C   0  0  0  0  0
    2.9890   -0.0686   -0.5475 C   0  0  0  0  0
    2.4822    0.6836    0.6206 N   0  0  0  0  0
    1.0929    0.3421    0.9853 C   0  0  0  0  0
    0.8403   -1.1012    1.3758 C   0  0  0  0  0
   -0.3910   -1.6924    1.0433 C   0  0  0  0  0
   -0.6775   -3.0060    1.4206 C   0  0  0  0  0
    0.2638   -3.7381    2.1382 C   0  0  0  0  0
    1.4829   -3.1640    2.4916 C   0  0  0  0  0
    1.7644   -1.8450    2.1235 C   0  0  0  0  0
   -0.0858   -5.3588    2.5980 Cl  0  0  0  0  0
    1.6186    1.9320   -3.4465 C   0  0  0  0  0
    1.4937    1.0511   -4.2974 O   0  0  0  0  0
    1.1620    3.2873   -3.8302 C   0  0  0  0  0
    1.9669    4.4171   -3.6692 C   0  0  0  0  0
    1.5175    5.6625   -4.1201 C   0  0  0  0  0
    0.2791    5.7648   -4.7593 C   0  0  0  0  0
   -0.5154    4.6374   -4.9516 C   0  0  0  0  0
   -0.0727    3.3975   -4.4892 C   0  0  0  0  0
   -0.3095    7.4446   -5.3970 Br  0  0  0  0  0
    3.6487    2.3692    0.1805 H   0  0  0  0  0
    2.2269    2.7299    1.1275 H   0  0  0  0  0
    2.1471    3.5704   -1.2421 H   0  0  0  0  0
    0.7652    2.5572   -0.8513 H   0  0  0  0  0
    1.2735   -0.2061   -1.8685 H   0  0  0  0  0
    2.8334   -0.2265   -2.6894 H   0  0  0  0  0
    2.9660   -1.1484   -0.3635 H   0  0  0  0  0
    4.0544    0.1733   -0.6621 H   0  0  0  0  0
    0.4019    0.6041    0.1759 H   0  0  0  0  0
    0.8006    0.9482    1.8532 H   0  0  0  0  0
   -1.1401   -1.1315    0.4884 H   0  0  0  0  0
   -1.6340   -3.4479    1.1542 H   0  0  0  0  0
    2.2169   -3.7336    3.0553 H   0  0  0  0  0
    2.7158   -1.4012    2.4118 H   0  0  0  0  0
    2.9561    4.3334   -3.2242 H   0  0  0  0  0
    2.1459    6.5401   -3.9905 H   0  0  0  0  0
   -1.4661    4.7065   -5.4728 H   0  0  0  0  0
   -0.6768    2.5082   -4.6636 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  2 26  1  0  0  0
  2 27  1  0  0  0
  3  4  1  0  0  0
  3 15  1  0  0  0
  4  5  1  0  0  0
  4 28  1  0  0  0
  4 29  1  0  0  0
  5  6  1  0  0  0
  5 30  1  0  0  0
  5 31  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 32  1  0  0  0
  7 33  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 34  1  0  0  0
 10 11  2  0  0  0
 10 35  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 12 36  1  0  0  0
 13 37  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 38  1  0  0  0
 19 20  2  0  0  0
 19 39  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 21 40  1  0  0  0
 22 41  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3561875

>  <PubChem CID>
19325390

>  <Formula>
C18H18BrClN2O

>  <Molecular Weight>
393.709000

>  <IUPAC Name>
(4-bromophenyl)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

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

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

>  <InChI Std. ID>
InChI=1S/C18H18BrClN2O/c19-16-5-3-15(4-6-16)18(23)22-11-9-21(10-12-22)13-14-1-7-17(20)8-2-14/h1-8H,9-13H2

>  <InChI Key>
UFGJZKRGCIMLOF-UHFFFAOYSA-N

