
 CHEMBL3262883

 50 52  0  0  0  0  0  0  0  0999 V2000
   10.5325   -7.3335    2.5440 C   0  0  0  0  0
   10.1303   -5.9336    2.1960 C   0  0  0  0  0
   11.0893   -4.9314    2.0502 C   0  0  0  0  0
   10.7342   -3.6280    1.7110 C   0  0  0  0  0
    9.3904   -3.2935    1.5112 C   0  0  0  0  0
    8.4256   -4.3046    1.6124 C   0  0  0  0  0
    8.7905   -5.6134    1.9522 C   0  0  0  0  0
    8.9652   -1.9307    1.1606 C   0  0  0  0  0
    9.5779   -0.8277    1.6137 C   0  0  0  0  0
    9.0541    0.5174    1.2677 C   0  0  0  0  0
    7.8644    0.6821    1.0166 O   0  0  0  0  0
    9.9830    1.5493    1.3051 N   0  0  0  0  0
   11.3793    1.3795    0.8887 C   0  0  0  0  0
   11.5418    1.7104   -0.6075 C   0  0  0  0  0
   10.9292    2.9979   -0.9836 N   0  0  0  0  0
    9.5855    3.2511   -0.4307 C   0  0  0  0  0
    9.4892    2.9034    1.0591 C   0  0  0  0  0
   11.2405    3.6574   -2.1735 C   0  0  0  0  0
   10.4793    4.4900   -2.6728 O   0  0  0  0  0
   12.5826    3.3733   -2.8325 C   0  0  0  0  0
   12.6639    2.0986   -3.6412 C   0  0  0  0  0
   11.5696    1.6047   -4.3649 C   0  0  0  0  0
   11.6922    0.4434   -5.1312 C   0  0  0  0  0
   12.9122   -0.2260   -5.1993 C   0  0  0  0  0
   14.0140    0.2675   -4.5052 C   0  0  0  0  0
   13.8920    1.4250   -3.7353 C   0  0  0  0  0
   12.3868   -5.2133    2.2394 F   0  0  0  0  0
   11.4706   -7.3469    3.1090 H   0  0  0  0  0
   10.6624   -7.9247    1.6325 H   0  0  0  0  0
    9.7722   -7.8093    3.1722 H   0  0  0  0  0
   11.5259   -2.8942    1.6042 H   0  0  0  0  0
    7.3737   -4.0811    1.4411 H   0  0  0  0  0
    8.0197   -6.3772    2.0305 H   0  0  0  0  0
    8.0842   -1.8455    0.5255 H   0  0  0  0  0
   10.4173   -0.8678    2.2959 H   0  0  0  0  0
   11.7443    0.3671    1.0752 H   0  0  0  0  0
   11.9837    2.0675    1.4916 H   0  0  0  0  0
   12.6056    1.7034   -0.8542 H   0  0  0  0  0
   11.0500    0.9400   -1.2139 H   0  0  0  0  0
    9.3171    4.3039   -0.5728 H   0  0  0  0  0
    8.8810    2.6450   -1.0127 H   0  0  0  0  0
   10.1123    3.5878    1.6473 H   0  0  0  0  0
    8.4580    3.0107    1.4125 H   0  0  0  0  0
   13.3555    3.3959   -2.0549 H   0  0  0  0  0
   12.8068    4.2130   -3.5030 H   0  0  0  0  0
   10.6110    2.1210   -4.3481 H   0  0  0  0  0
   10.8353    0.0673   -5.6850 H   0  0  0  0  0
   13.0073   -1.1238   -5.8042 H   0  0  0  0  0
   14.9713   -0.2431   -4.5722 H   0  0  0  0  0
   14.7691    1.8044   -3.2144 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 27  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>
CHEMBL3262883

>  <PubChem CID>
86579939

>  <Formula>
C22H23FN2O2

>  <Molecular Weight>
366.436000

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

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

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

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

>  <InChI Std. ID>
InChI=1S/C22H23FN2O2/c1-17-7-8-19(15-20(17)23)9-10-21(26)24-11-13-25(14-12-24)22(27)16-18-5-3-2-4-6-18/h2-10,15H,11-14,16H2,1H3/b10-9+

>  <InChI Key>
NGIXJVXQSKKFLC-MDZDMXLPSA-N

