
 CHEMBL3561862

 40 42  0  0  0  0  0  0  0  0999 V2000
    0.7824    1.3429   -0.8911 C   0  0  0  0  0
   -0.6762    1.0145   -0.5138 C   0  0  0  0  0
   -0.9771   -0.4288   -0.5123 N   0  0  0  0  0
    0.0327   -1.2617    0.1687 C   0  0  0  0  0
    1.4254   -0.9598   -0.4096 C   0  0  0  0  0
    1.7340    0.4599   -0.1983 N   0  0  0  0  0
    2.3999    0.7591    0.9923 C   0  0  0  0  0
    2.8112   -0.1269    1.7478 O   0  0  0  0  0
    2.6290    2.1573    1.4335 C   0  0  0  0  0
    2.5199    2.4184    2.8088 C   0  0  0  0  0
    2.8093    3.6849    3.3159 C   0  0  0  0  0
    3.2113    4.6947    2.4453 C   0  0  0  0  0
    3.3394    4.4438    1.0780 C   0  0  0  0  0
    3.0647    3.1684    0.5707 C   0  0  0  0  0
    3.6182    6.4080    3.1317 Br  0  0  0  0  0
   -2.2804   -0.8094   -0.8193 C   0  0  0  0  0
   -3.1105   -0.0100   -1.2654 O   0  0  0  0  0
   -2.7835   -2.1668   -0.5220 C   0  0  0  0  0
   -3.9072   -2.2281    0.3222 C   0  0  0  0  0
   -4.4933   -3.4521    0.6412 C   0  0  0  0  0
   -3.9550   -4.6291    0.1288 C   0  0  0  0  0
   -2.8601   -4.5750   -0.7382 C   0  0  0  0  0
   -2.2936   -3.3438   -1.0962 C   0  0  0  0  0
   -1.0503   -3.3592   -2.2971 Cl  0  0  0  0  0
    0.9284    1.1797   -1.9656 H   0  0  0  0  0
    0.9721    2.3963   -0.6865 H   0  0  0  0  0
   -1.3508    1.5537   -1.1872 H   0  0  0  0  0
   -0.8781    1.3700    0.5043 H   0  0  0  0  0
   -0.0084   -1.0019    1.2336 H   0  0  0  0  0
   -0.1856   -2.3249    0.0967 H   0  0  0  0  0
    2.1819   -1.6019    0.0516 H   0  0  0  0  0
    1.4468   -1.1484   -1.4901 H   0  0  0  0  0
    2.2323    1.6207    3.4921 H   0  0  0  0  0
    2.7334    3.8631    4.3856 H   0  0  0  0  0
    3.6731    5.2290    0.4046 H   0  0  0  0  0
    3.2186    2.9685   -0.4863 H   0  0  0  0  0
   -4.3430   -1.3085    0.7107 H   0  0  0  0  0
   -5.3743   -3.4837    1.2784 H   0  0  0  0  0
   -4.4053   -5.5864    0.3809 H   0  0  0  0  0
   -2.4693   -5.5018   -1.1530 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 16  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  9  1  0  0  0
  7  8  2  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 33  1  0  0  0
 11 12  2  0  0  0
 11 34  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 35  1  0  0  0
 14 36  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 37  1  0  0  0
 20 21  2  0  0  0
 20 38  1  0  0  0
 21 22  1  0  0  0
 21 39  1  0  0  0
 22 23  2  0  0  0
 22 40  1  0  0  0
 23 24  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3561862

>  <PubChem CID>
39711955

>  <Formula>
C18H16BrClN2O2

>  <Molecular Weight>
407.692000

>  <IUPAC Name>
(4-bromophenyl)-[4-(2-chlorobenzoyl)piperazin-1-yl]methanone

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C1CN(CCN1C(=O)C2=CC=C(C=C2)Br)C(=O)C3=CC=CC=C3Cl

>  <Isomeric SMILES>
C1CN(CCN1C(=O)C2=CC=C(C=C2)Br)C(=O)C3=CC=CC=C3Cl

>  <InChI Std. ID>
InChI=1S/C18H16BrClN2O2/c19-14-7-5-13(6-8-14)17(23)21-9-11-22(12-10-21)18(24)15-3-1-2-4-16(15)20/h1-8H,9-12H2

>  <InChI Key>
GCFXLQNVJGFPQS-UHFFFAOYSA-N

