
 CHEMBL363746

 58 61  0  0  0  0  0  0  0  0999 V2000
    7.1805    9.7334   -3.7882 C   0  0  0  0  0
    7.3911    8.7333   -4.8303 N   0  0  0  0  0
    6.1107    8.1840   -5.3104 C   0  0  0  0  0
    6.3140    7.0750   -6.3715 C   0  0  0  0  0
    7.1950    5.9593   -5.9525 N   0  0  0  0  0
    8.4456    6.5394   -5.4139 C   0  0  0  0  0
    8.2591    7.6455   -4.3501 C   0  0  0  0  0
    6.5098    5.0642   -5.0077 C   0  0  0  0  0
    7.2555    3.7490   -4.7568 C   0  0  0  0  0
    7.4938    2.9438   -6.0343 C   0  0  0  0  0
    8.2255    1.7492   -5.7405 O   0  0  0  0  0
    9.5912    1.8026   -5.7391 C   0  0  0  0  0
   10.3756    2.9324   -5.9604 C   0  0  0  0  0
   11.7739    2.8448   -5.9262 C   0  0  0  0  0
   12.4136    1.6258   -5.6682 C   0  0  0  0  0
   11.6182    0.4953   -5.4433 C   0  0  0  0  0
   10.2222    0.5852   -5.4804 C   0  0  0  0  0
   13.8665    1.5408   -5.6654 C   0  0  0  0  0
   14.8829    2.2837   -6.2173 C   0  0  0  0  0
   16.0786    1.6064   -5.8577 C   0  0  0  0  0
   15.7904    0.5369   -5.0990 N   0  0  0  0  0
   14.4163    0.5001   -4.9818 O   0  0  0  0  0
   17.4540    1.9303   -6.2382 C   0  0  0  0  0
   18.4336    0.9237   -6.2697 C   0  0  0  0  0
   19.7516    1.2030   -6.6676 C   0  0  0  0  0
   20.0863    2.5163   -7.0277 C   0  0  0  0  0
   19.1257    3.5264   -6.9906 C   0  0  0  0  0
   17.8166    3.2348   -6.6001 C   0  0  0  0  0
   20.7962    0.1158   -6.7214 C   0  0  0  0  0
   21.3140   -0.0419   -7.9719 F   0  0  0  0  0
   21.8584    0.3744   -5.9091 F   0  0  0  0  0
   20.3342   -1.1111   -6.3534 F   0  0  0  0  0
    8.1365   10.1698   -3.4785 H   0  0  0  0  0
    6.6906    9.3138   -2.9026 H   0  0  0  0  0
    6.5656   10.5578   -4.1652 H   0  0  0  0  0
    5.5210    8.9879   -5.7677 H   0  0  0  0  0
    5.5220    7.7857   -4.4739 H   0  0  0  0  0
    5.3379    6.6890   -6.6907 H   0  0  0  0  0
    6.7538    7.5288   -7.2698 H   0  0  0  0  0
    9.0988    5.7616   -5.0078 H   0  0  0  0  0
    9.0033    6.9632   -6.2602 H   0  0  0  0  0
    7.8571    7.2036   -3.4295 H   0  0  0  0  0
    9.2484    8.0519   -4.1075 H   0  0  0  0  0
    5.5255    4.7998   -5.4165 H   0  0  0  0  0
    6.3212    5.5567   -4.0467 H   0  0  0  0  0
    6.6643    3.1341   -4.0658 H   0  0  0  0  0
    8.1980    3.9290   -4.2297 H   0  0  0  0  0
    7.9610    3.5183   -6.8411 H   0  0  0  0  0
    6.5235    2.6195   -6.4299 H   0  0  0  0  0
    9.9376    3.9023   -6.1647 H   0  0  0  0  0
   12.3530    3.7491   -6.0983 H   0  0  0  0  0
   12.0733   -0.4744   -5.2506 H   0  0  0  0  0
    9.6227   -0.3063   -5.3108 H   0  0  0  0  0
   14.7759    3.1604   -6.8367 H   0  0  0  0  0
   18.1657   -0.0970   -5.9922 H   0  0  0  0  0
   21.1027    2.7549   -7.3393 H   0  0  0  0  0
   19.3964    4.5429   -7.2676 H   0  0  0  0  0
   17.0917    4.0443   -6.5741 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  4 39  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
  6 41  1  0  0  0
  7 42  1  0  0  0
  7 43  1  0  0  0
  8  9  1  0  0  0
  8 44  1  0  0  0
  8 45  1  0  0  0
  9 10  1  0  0  0
  9 46  1  0  0  0
  9 47  1  0  0  0
 10 11  1  0  0  0
 10 48  1  0  0  0
 10 49  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 50  1  0  0  0
 14 15  2  0  0  0
 14 51  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 16 52  1  0  0  0
 17 53  1  0  0  0
 18 19  2  0  0  0
 18 22  1  0  0  0
 19 20  1  0  0  0
 19 54  1  0  0  0
 20 21  2  0  0  0
 20 23  1  0  0  0
 21 22  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 55  1  0  0  0
 25 26  2  0  0  0
 25 29  1  0  0  0
 26 27  1  0  0  0
 26 56  1  0  0  0
 27 28  2  0  0  0
 27 57  1  0  0  0
 28 58  1  0  0  0
 29 32  1  0  0  0
 29 31  1  0  0  0
 29 30  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL363746

>  <PubChem CID>
44393748

>  <Formula>
C24H26F3N3O2

>  <Molecular Weight>
445.486000

>  <IUPAC Name>
5-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-3-[3-(trifluoromethyl)phenyl]-1,2-oxazole

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CN1CCN(CC1)CCCOC2=CC=C(C=C2)C3=CC(=NO3)C4=CC(=CC=C4)C(F)(F)F

>  <Isomeric SMILES>
CN1CCN(CC1)CCCOC2=CC=C(C=C2)C3=CC(=NO3)C4=CC(=CC=C4)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C24H26F3N3O2/c1-29-11-13-30(14-12-29)10-3-15-31-21-8-6-18(7-9-21)23-17-22(28-32-23)19-4-2-5-20(16-19)24(25,26)27/h2,4-9,16-17H,3,10-15H2,1H3

>  <InChI Key>
JAYXOYIRNYUIMZ-UHFFFAOYSA-N

