
 CHEMBL3262880

 50 52  0  0  0  0  0  0  0  0999 V2000
    1.4797    1.5783    2.1444 C   0  0  0  0  0
    2.7845    1.3272    1.4491 C   0  0  0  0  0
    3.8420    0.7001    2.1165 C   0  0  0  0  0
    5.0642    0.4845    1.4698 C   0  0  0  0  0
    5.2499    0.8891    0.1432 C   0  0  0  0  0
    4.2011    1.5528   -0.5072 C   0  0  0  0  0
    2.9804    1.7697    0.1380 C   0  0  0  0  0
    6.5047    0.6814   -0.5936 C   0  0  0  0  0
    7.3421   -0.3530   -0.4075 C   0  0  0  0  0
    8.5354   -0.4736   -1.2878 C   0  0  0  0  0
    8.9670    0.5224   -1.8677 O   0  0  0  0  0
    9.0942   -1.7324   -1.4584 N   0  0  0  0  0
    8.7840   -2.9361   -0.6630 C   0  0  0  0  0
    8.9505   -4.2376   -1.4659 C   0  0  0  0  0
   10.2273   -4.2718   -2.1805 N   0  0  0  0  0
   10.4407   -3.1108   -3.0463 C   0  0  0  0  0
   10.3369   -1.8089   -2.2418 C   0  0  0  0  0
   11.1664   -5.2342   -1.8516 C   0  0  0  0  0
   10.9445   -6.0764   -0.9751 O   0  0  0  0  0
   12.4941   -5.2617   -2.5966 C   0  0  0  0  0
   13.5873   -4.4826   -1.9050 C   0  0  0  0  0
   14.0192   -4.8584   -0.6241 C   0  0  0  0  0
   15.0511   -4.1660    0.0107 C   0  0  0  0  0
   15.6643   -3.0907   -0.6273 C   0  0  0  0  0
   15.2465   -2.7085   -1.9006 C   0  0  0  0  0
   14.2161   -3.4024   -2.5391 C   0  0  0  0  0
    1.3224    0.8626    2.9580 H   0  0  0  0  0
    0.6427    1.4653    1.4470 H   0  0  0  0  0
    1.4643    2.5910    2.5583 H   0  0  0  0  0
    3.7234    0.3748    3.1476 H   0  0  0  0  0
    5.8661    0.0053    2.0250 H   0  0  0  0  0
    4.3200    1.9004   -1.5312 H   0  0  0  0  0
    2.1830    2.2839   -0.3941 H   0  0  0  0  0
    6.7147    1.4097   -1.3763 H   0  0  0  0  0
    7.1604   -1.0931    0.3535 H   0  0  0  0  0
    7.7645   -2.9060   -0.2752 H   0  0  0  0  0
    9.4711   -2.9293    0.1915 H   0  0  0  0  0
    8.8338   -5.0982   -0.7995 H   0  0  0  0  0
    8.1615   -4.3049   -2.2246 H   0  0  0  0  0
   11.3999   -3.1454   -3.5598 H   0  0  0  0  0
    9.6563   -3.1404   -3.8124 H   0  0  0  0  0
   11.1660   -1.7385   -1.5277 H   0  0  0  0  0
   10.4185   -0.9616   -2.9299 H   0  0  0  0  0
   12.3624   -4.9491   -3.6366 H   0  0  0  0  0
   12.8097   -6.3115   -2.6675 H   0  0  0  0  0
   13.5557   -5.7019   -0.1137 H   0  0  0  0  0
   15.3788   -4.4712    1.0012 H   0  0  0  0  0
   16.4712   -2.5548   -0.1344 H   0  0  0  0  0
   15.7307   -1.8730   -2.4001 H   0  0  0  0  0
   13.9196   -3.0962   -3.5392 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  4  5  2  0  0  0
  4 31  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 32  1  0  0  0
  7 33  1  0  0  0
  8  9  2  0  0  0
  8 34  1  0  0  0
  9 10  1  0  0  0
  9 35  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 17  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 36  1  0  0  0
 13 37  1  0  0  0
 14 15  1  0  0  0
 14 38  1  0  0  0
 14 39  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  1  0  0  0
 16 40  1  0  0  0
 16 41  1  0  0  0
 17 42  1  0  0  0
 17 43  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 20 44  1  0  0  0
 20 45  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 46  1  0  0  0
 23 24  2  0  0  0
 23 47  1  0  0  0
 24 25  1  0  0  0
 24 48  1  0  0  0
 25 26  2  0  0  0
 25 49  1  0  0  0
 26 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3262880

>  <PubChem CID>
86579902

>  <Formula>
C22H24N2O2

>  <Molecular Weight>
348.446000

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

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC1=CC=C(C=C1)C=CC(=O)N2CCN(CC2)C(=O)CC3=CC=CC=C3

>  <Isomeric SMILES>
CC1=CC=C(C=C1)/C=C/C(=O)N2CCN(CC2)C(=O)CC3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C22H24N2O2/c1-18-7-9-19(10-8-18)11-12-21(25)23-13-15-24(16-14-23)22(26)17-20-5-3-2-4-6-20/h2-12H,13-17H2,1H3/b12-11+

>  <InChI Key>
RDBPWRPWFJWWTN-VAWYXSNFSA-N

