
 CHEMBL3560453

 45 47  0  0  0  0  0  0  0  0999 V2000
    1.5204    1.0128   -0.7895 C   0  0  0  0  0
    0.2844    1.2780    0.0901 C   0  0  0  0  0
   -0.6121    0.1043    0.1093 N   0  0  0  0  0
    0.0653   -1.1531    0.4646 C   0  0  0  0  0
    1.2715   -1.4049   -0.4595 C   0  0  0  0  0
    2.1790   -0.2438   -0.4159 N   0  0  0  0  0
    3.3015   -0.1663    0.3972 C   0  0  0  0  0
    3.7249    0.8926    0.8542 O   0  0  0  0  0
    4.0201   -1.4405    0.6529 C   0  0  0  0  0
    4.9459   -1.5199    1.6209 C   0  0  0  0  0
    5.6666   -2.7709    1.8469 C   0  0  0  0  0
    5.2236   -3.6602    2.8320 C   0  0  0  0  0
    5.8685   -4.8860    3.0134 C   0  0  0  0  0
    6.9574   -5.2195    2.2096 C   0  0  0  0  0
    7.4122   -4.3368    1.2312 C   0  0  0  0  0
    6.7655   -3.1118    1.0495 C   0  0  0  0  0
    7.8177   -6.8866    2.4420 Br  0  0  0  0  0
   -1.8466    0.0128   -0.5332 C   0  0  0  0  0
   -2.3420   -1.0678   -0.8524 O   0  0  0  0  0
   -2.6300    1.2365   -0.8558 C   0  0  0  0  0
   -2.7170    2.3232    0.0213 C   0  0  0  0  0
   -3.4826    3.4433   -0.3231 C   0  0  0  0  0
   -4.2031    3.4637   -1.5235 C   0  0  0  0  0
   -4.1613    2.3554   -2.3751 C   0  0  0  0  0
   -3.3791    1.2458   -2.0408 C   0  0  0  0  0
   -4.9891    4.6120   -1.8739 C   0  0  0  0  0
   -5.6179    5.5425   -2.1596 N   0  0  0  0  0
    1.2157    0.9144   -1.8378 H   0  0  0  0  0
    2.2154    1.8566   -0.7250 H   0  0  0  0  0
   -0.2148    2.1693   -0.2876 H   0  0  0  0  0
    0.5879    1.4606    1.1278 H   0  0  0  0  0
    0.4024   -1.0515    1.5028 H   0  0  0  0  0
   -0.6209   -2.0048    0.4226 H   0  0  0  0  0
    1.7657   -2.3289   -0.1583 H   0  0  0  0  0
    0.9409   -1.5189   -1.4988 H   0  0  0  0  0
    3.8235   -2.2841    0.0048 H   0  0  0  0  0
    5.1903   -0.6790    2.2636 H   0  0  0  0  0
    4.3694   -3.4092    3.4567 H   0  0  0  0  0
    5.5109   -5.5720    3.7767 H   0  0  0  0  0
    8.2615   -4.5932    0.6035 H   0  0  0  0  0
    7.1206   -2.4295    0.2800 H   0  0  0  0  0
   -2.2005    2.3059    0.9780 H   0  0  0  0  0
   -3.5215    4.2935    0.3567 H   0  0  0  0  0
   -4.7389    2.3425   -3.2977 H   0  0  0  0  0
   -3.3647    0.3804   -2.7016 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3 18  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  5 35  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 36  1  0  0  0
 10 11  1  0  0  0
 10 37  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 38  1  0  0  0
 13 14  2  0  0  0
 13 39  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 40  1  0  0  0
 16 41  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
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 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
 26 27  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL3560453

>  <PubChem CID>
73330424

>  <Formula>
C21H18BrN3O2

>  <Molecular Weight>
424.298000

>  <IUPAC Name>
4-[4-[(E)-3-(4-bromophenyl)prop-2-enoyl]piperazine-1-carbonyl]benzonitrile

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1CN(CCN1C(=O)C=CC2=CC=C(C=C2)Br)C(=O)C3=CC=C(C=C3)C#N

>  <Isomeric SMILES>
C1CN(CCN1C(=O)/C=C/C2=CC=C(C=C2)Br)C(=O)C3=CC=C(C=C3)C#N

>  <InChI Std. ID>
InChI=1S/C21H18BrN3O2/c22-19-8-3-16(4-9-19)5-10-20(26)24-11-13-25(14-12-24)21(27)18-6-1-17(15-23)2-7-18/h1-10H,11-14H2/b10-5+

>  <InChI Key>
OFDBXORHRZEUNR-BJMVGYQFSA-N

