
 CHEMBL3262887

 51 53  0  0  0  0  0  0  0  0999 V2000
    2.3262    0.9906    2.8927 C   0  0  0  0  0
    3.4846    0.7639    1.9661 C   0  0  0  0  0
    4.5435    1.6787    1.9084 C   0  0  0  0  0
    5.6245    1.4541    1.0535 C   0  0  0  0  0
    5.6644    0.3018    0.2624 C   0  0  0  0  0
    4.5999   -0.6053    0.2988 C   0  0  0  0  0
    3.5243   -0.3829    1.1617 C   0  0  0  0  0
    6.7940    0.1270   -0.6826 C   0  0  0  0  0
    7.1750    1.1171   -1.3062 O   0  0  0  0  0
    7.3488   -1.1403   -0.8680 N   0  0  0  0  0
    7.4563   -2.1370    0.2073 C   0  0  0  0  0
    7.5344   -3.5648   -0.3476 C   0  0  0  0  0
    8.5455   -3.7030   -1.4013 N   0  0  0  0  0
    8.4729   -2.6811   -2.4583 C   0  0  0  0  0
    8.3870   -1.2605   -1.8915 C   0  0  0  0  0
    9.0998   -4.9622   -1.5823 C   0  0  0  0  0
    8.9043   -5.9092   -0.8251 O   0  0  0  0  0
    9.9449   -5.1369   -2.7832 C   0  0  0  0  0
    9.6981   -6.1822   -3.5825 C   0  0  0  0  0
   10.4222   -6.3743   -4.8342 C   0  0  0  0  0
   11.5613   -7.1811   -4.8783 C   0  0  0  0  0
   12.2323   -7.3875   -6.0890 C   0  0  0  0  0
   11.7656   -6.7884   -7.2603 C   0  0  0  0  0
   10.6478   -5.9539   -7.2063 C   0  0  0  0  0
    9.9733   -5.7502   -6.0012 C   0  0  0  0  0
   12.3234   -6.9255   -8.5014 O   0  0  0  0  0
   13.1516   -8.0670   -8.6900 C   0  0  0  0  0
    2.3021    2.0235    3.2555 H   0  0  0  0  0
    2.4010    0.3223    3.7561 H   0  0  0  0  0
    1.3802    0.8038    2.3740 H   0  0  0  0  0
    4.5283    2.5803    2.5171 H   0  0  0  0  0
    6.4292    2.1841    0.9948 H   0  0  0  0  0
    4.5941   -1.4764   -0.3505 H   0  0  0  0  0
    2.7070   -1.1005    1.1915 H   0  0  0  0  0
    6.6384   -2.0594    0.9245 H   0  0  0  0  0
    8.3767   -1.9041    0.7575 H   0  0  0  0  0
    7.7303   -4.2662    0.4700 H   0  0  0  0  0
    6.5719   -3.8433   -0.7962 H   0  0  0  0  0
    9.3276   -2.7404   -3.1354 H   0  0  0  0  0
    7.5744   -2.9049   -3.0471 H   0  0  0  0  0
    9.3387   -0.9816   -1.4227 H   0  0  0  0  0
    8.2013   -0.5556   -2.7095 H   0  0  0  0  0
   10.7151   -4.4038   -2.9868 H   0  0  0  0  0
    8.9223   -6.9084   -3.3516 H   0  0  0  0  0
   11.9311   -7.6592   -3.9740 H   0  0  0  0  0
   13.1171   -8.0151   -6.0839 H   0  0  0  0  0
   10.2894   -5.4739   -8.1136 H   0  0  0  0  0
    9.0918   -5.1138   -5.9862 H   0  0  0  0  0
   13.3698   -8.1477   -9.7592 H   0  0  0  0  0
   12.6407   -8.9868   -8.3844 H   0  0  0  0  0
   14.1036   -7.9507   -8.1628 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  4  5  2  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 33  1  0  0  0
  7 34  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 15  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 35  1  0  0  0
 11 36  1  0  0  0
 12 13  1  0  0  0
 12 37  1  0  0  0
 12 38  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  1  0  0  0
 14 39  1  0  0  0
 14 40  1  0  0  0
 15 41  1  0  0  0
 15 42  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  2  0  0  0
 18 43  1  0  0  0
 19 20  1  0  0  0
 19 44  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 45  1  0  0  0
 22 23  2  0  0  0
 22 46  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  2  0  0  0
 24 47  1  0  0  0
 25 48  1  0  0  0
 26 27  1  0  0  0
 27 49  1  0  0  0
 27 50  1  0  0  0
 27 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3262887

>  <PubChem CID>
39572558

>  <Formula>
C22H24N2O3

>  <Molecular Weight>
364.445000

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

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

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

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

>  <InChI Std. ID>
InChI=1S/C22H24N2O3/c1-17-3-8-19(9-4-17)22(26)24-15-13-23(14-16-24)21(25)12-7-18-5-10-20(27-2)11-6-18/h3-12H,13-16H2,1-2H3/b12-7+

>  <InChI Key>
ZOFQKWPYOSTVOH-KPKJPENVSA-N

