
 CHEMBL3561255

 48 50  0  0  0  0  0  0  0  0999 V2000
    3.3295    3.7337    2.3153 C   0  0  0  0  0
    4.2448    2.8501    1.5212 C   0  0  0  0  0
    3.7366    1.9640    0.5650 C   0  0  0  0  0
    4.5954    1.1163   -0.1390 C   0  0  0  0  0
    5.9770    1.1447    0.0939 C   0  0  0  0  0
    6.4826    2.0372    1.0481 C   0  0  0  0  0
    5.6228    2.8763    1.7605 C   0  0  0  0  0
    6.8948    0.1928   -0.6428 C   0  0  0  0  0
    6.8732   -1.1634   -0.0736 N   0  0  0  0  0
    7.5960   -1.2272    1.2159 C   0  0  0  0  0
    7.5817   -2.6402    1.8251 C   0  0  0  0  0
    8.0359   -3.6696    0.8906 N   0  0  0  0  0
    7.4568   -3.5642   -0.4552 C   0  0  0  0  0
    7.4819   -2.1278   -1.0084 C   0  0  0  0  0
    8.3985   -4.8897    1.4522 C   0  0  0  0  0
    8.4436   -5.1052    2.6604 O   0  0  0  0  0
    8.7672   -5.9554    0.4908 C   0  0  0  0  0
    8.3600   -7.2161    0.7046 C   0  0  0  0  0
    8.6435   -8.3236   -0.2174 C   0  0  0  0  0
    7.7043   -9.3558   -0.3454 C   0  0  0  0  0
    7.9358  -10.4263   -1.2150 C   0  0  0  0  0
    9.1138  -10.4749   -1.9542 C   0  0  0  0  0
   10.0686   -9.4687   -1.8251 C   0  0  0  0  0
    9.8352   -8.4011   -0.9534 C   0  0  0  0  0
    9.4256  -11.9162   -3.1361 Br  0  0  0  0  0
    2.3090    3.7144    1.9186 H   0  0  0  0  0
    3.6787    4.7712    2.2811 H   0  0  0  0  0
    3.2974    3.3992    3.3569 H   0  0  0  0  0
    2.6683    1.9174    0.3684 H   0  0  0  0  0
    4.1804    0.4196   -0.8636 H   0  0  0  0  0
    7.5491    2.0673    1.2600 H   0  0  0  0  0
    6.0350    3.5455    2.5120 H   0  0  0  0  0
    7.9157    0.5973   -0.6824 H   0  0  0  0  0
    6.5487    0.1651   -1.6853 H   0  0  0  0  0
    7.1414   -0.5535    1.9492 H   0  0  0  0  0
    8.6391   -0.9093    1.0785 H   0  0  0  0  0
    8.2147   -2.6523    2.7208 H   0  0  0  0  0
    6.5638   -2.9056    2.1385 H   0  0  0  0  0
    7.9813   -4.2153   -1.1585 H   0  0  0  0  0
    6.4237   -3.9266   -0.3882 H   0  0  0  0  0
    8.5196   -1.8441   -1.2261 H   0  0  0  0  0
    6.9335   -2.1233   -1.9573 H   0  0  0  0  0
    9.3627   -5.6627   -0.3611 H   0  0  0  0  0
    7.7523   -7.4504    1.5754 H   0  0  0  0  0
    6.7774   -9.3310    0.2231 H   0  0  0  0  0
    7.1910  -11.2117   -1.3050 H   0  0  0  0  0
   10.9952   -9.5057   -2.3908 H   0  0  0  0  0
   10.6035   -7.6382   -0.8525 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  4  5  2  0  0  0
  4 30  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 31  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>
CHEMBL3561255

>  <PubChem CID>
73330403

>  <Formula>
C21H23BrN2O

>  <Molecular Weight>
399.332000

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

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

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

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

>  <InChI Std. ID>
InChI=1S/C21H23BrN2O/c1-17-2-4-19(5-3-17)16-23-12-14-24(15-13-23)21(25)11-8-18-6-9-20(22)10-7-18/h2-11H,12-16H2,1H3/b11-8+

>  <InChI Key>
SIPOQHFVWFXQKF-DHZHZOJOSA-N

