
 CHEMBL1096713

 47 49  0  0  0  0  0  0  0  0999 V2000
    3.1067   -1.2614   -0.5933 C   0  0  0  0  0
    3.9212   -0.6254    0.5536 C   0  0  0  0  0
    3.2246   -1.0079    1.8787 C   0  0  0  0  0
    5.3315   -1.2550    0.5836 C   0  0  0  0  0
    4.0353    0.8920    0.3261 C   0  0  0  0  0
    4.6825    1.3860   -0.8221 C   0  0  0  0  0
    4.8189    2.7597   -1.0594 C   0  0  0  0  0
    4.3070    3.6813   -0.1518 C   0  0  0  0  0
    3.6407    3.2140    0.9786 C   0  0  0  0  0
    3.5124    1.8393    1.2197 C   0  0  0  0  0
    4.3660    5.0428   -0.2802 O   0  0  0  0  0
    5.4208    5.5416   -1.1030 C   0  0  0  0  0
    5.4084    7.0667   -1.0763 C   0  0  0  0  0
    5.5680    7.6545    0.3081 C   0  0  0  0  0
    6.5933    8.6434    0.1473 N   0  0  0  0  0
    7.1581    8.5350   -1.1138 C   0  0  0  0  0
    8.0895    9.1570   -1.5964 O   0  0  0  0  0
    6.5133    7.5641   -1.8355 O   0  0  0  0  0
    6.9953    9.5140    1.1978 C   0  0  0  0  0
    8.0784   10.3923    1.0632 C   0  0  0  0  0
    8.4648   11.2377    2.1111 C   0  0  0  0  0
    7.7683   11.2267    3.3137 C   0  0  0  0  0
    6.6866   10.3681    3.4692 C   0  0  0  0  0
    6.3073    9.5184    2.4229 C   0  0  0  0  0
    3.5874   -1.1243   -1.5682 H   0  0  0  0  0
    2.1042   -0.8218   -0.6565 H   0  0  0  0  0
    2.9887   -2.3409   -0.4428 H   0  0  0  0  0
    2.1944   -0.6353    1.9160 H   0  0  0  0  0
    3.7635   -0.6102    2.7466 H   0  0  0  0  0
    3.1767   -2.0969    1.9995 H   0  0  0  0  0
    5.8617   -1.1320   -0.3671 H   0  0  0  0  0
    5.2799   -2.3319    0.7826 H   0  0  0  0  0
    5.9498   -0.8000    1.3665 H   0  0  0  0  0
    5.0927    0.7004   -1.5612 H   0  0  0  0  0
    5.3169    3.0665   -1.9727 H   0  0  0  0  0
    3.2221    3.9211    1.6903 H   0  0  0  0  0
    2.9921    1.5387    2.1248 H   0  0  0  0  0
    5.2883    5.2237   -2.1441 H   0  0  0  0  0
    6.3920    5.1687   -0.7506 H   0  0  0  0  0
    4.4831    7.4355   -1.5355 H   0  0  0  0  0
    5.8977    6.9142    1.0458 H   0  0  0  0  0
    4.6285    8.1082    0.6411 H   0  0  0  0  0
    8.6630   10.4464    0.1500 H   0  0  0  0  0
    9.3146   11.9031    1.9790 H   0  0  0  0  0
    8.0682   11.8846    4.1249 H   0  0  0  0  0
    6.1341   10.3561    4.4053 H   0  0  0  0  0
    5.4553    8.8690    2.5992 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 28  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 34  1  0  0  0
  7  8  2  0  0  0
  7 35  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 36  1  0  0  0
 10 37  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 38  1  0  0  0
 12 39  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 40  1  0  0  0
 14 15  1  0  0  0
 14 41  1  0  0  0
 14 42  1  0  0  0
 15 16  1  0  0  0
 15 19  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 43  1  0  0  0
 21 22  2  0  0  0
 21 44  1  0  0  0
 22 23  1  0  0  0
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 23 24  2  0  0  0
 23 46  1  0  0  0
 24 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1096713

>  <PubChem CID>
46887372

>  <Formula>
C20H23NO3

>  <Molecular Weight>
325.408000

>  <IUPAC Name>
5-[(4-tert-butylphenoxy)methyl]-3-phenyl-1,3-oxazolidin-2-one

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(C)(C)C1=CC=C(C=C1)OCC2CN(C(=O)O2)C3=CC=CC=C3

>  <Isomeric SMILES>
CC(C)(C)C1=CC=C(C=C1)OCC2CN(C(=O)O2)C3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C20H23NO3/c1-20(2,3)15-9-11-17(12-10-15)23-14-18-13-21(19(22)24-18)16-7-5-4-6-8-16/h4-12,18H,13-14H2,1-3H3

>  <InChI Key>
AUWQGNKAKYHFEN-UHFFFAOYSA-N

