
 SMR000163162

 52 54  0  0  0  0  0  0  0  0999 V2000
   13.8108    6.4858    0.7912 C   0  0  0  0  0
   13.1076    7.3008   -0.2547 C   0  0  0  0  0
   11.8146    6.9557   -0.6806 C   0  0  0  0  0
   11.1659    7.7050   -1.6646 C   0  0  0  0  0
   11.8274    8.7928   -2.2388 C   0  0  0  0  0
   13.1188    9.1332   -1.8373 C   0  0  0  0  0
   13.7579    8.3880   -0.8489 C   0  0  0  0  0
    9.9035    7.4970   -2.1456 O   0  0  0  0  0
    9.1377    6.4025   -1.6300 C   0  0  0  0  0
    8.4567    6.7748   -0.3089 C   0  0  0  0  0
    7.4541    7.8148   -0.4692 N   0  0  0  0  0
    6.1971    7.5113   -0.9431 C   0  0  0  0  0
    5.8395    6.3722   -1.2228 O   0  0  0  0  0
    5.2580    8.6498   -1.1201 C   0  0  0  0  0
    4.2559    8.5375   -2.0912 C   0  0  0  0  0
    3.2970    9.5430   -2.2338 C   0  0  0  0  0
    3.3008   10.6361   -1.3629 C   0  0  0  0  0
    4.3306   10.7770   -0.4296 C   0  0  0  0  0
    5.3077    9.7851   -0.3021 C   0  0  0  0  0
    2.3569   11.6387   -1.3714 O   0  0  0  0  0
    1.0483   11.3395   -1.6742 C   0  0  0  0  0
    0.2904   12.2725   -2.3867 C   0  0  0  0  0
   -1.0234   11.9982   -2.8002 C   0  0  0  0  0
   -1.6139   10.7714   -2.4636 C   0  0  0  0  0
   -0.8834    9.8636   -1.6795 C   0  0  0  0  0
    0.4249   10.1526   -1.2719 C   0  0  0  0  0
   -3.0019   10.4092   -2.9400 C   0  0  0  0  0
   -2.9856    9.3756   -3.8249 F   0  0  0  0  0
   -3.8174   10.0222   -1.9223 F   0  0  0  0  0
   -3.6417   11.4327   -3.5679 F   0  0  0  0  0
    0.8551   13.5683   -2.7131 N   0  0  0  0  0
    0.8069   13.9161   -3.9015 O   0  0  0  0  0
    1.2940   14.2531   -1.7790 O   0  0  0  0  0
   13.0997    5.8972    1.3805 H   0  0  0  0  0
   14.3489    7.1373    1.4877 H   0  0  0  0  0
   14.5215    5.8015    0.3180 H   0  0  0  0  0
   11.3389    6.0976   -0.2183 H   0  0  0  0  0
   11.3328    9.3777   -3.0104 H   0  0  0  0  0
   13.6250    9.9777   -2.2971 H   0  0  0  0  0
   14.7665    8.6588   -0.5446 H   0  0  0  0  0
    9.7464    5.4964   -1.5350 H   0  0  0  0  0
    8.3783    6.1742   -2.3866 H   0  0  0  0  0
    9.1758    7.1572    0.4208 H   0  0  0  0  0
    7.9726    5.8884    0.1152 H   0  0  0  0  0
    7.7833    8.7705   -0.5211 H   0  0  0  0  0
    4.2139    7.6577   -2.7312 H   0  0  0  0  0
    2.5418    9.4384   -3.0077 H   0  0  0  0  0
    4.3562   11.6492    0.2202 H   0  0  0  0  0
    6.0667    9.8914    0.4677 H   0  0  0  0  0
   -1.5788   12.7334   -3.3820 H   0  0  0  0  0
   -1.3306    8.9122   -1.3880 H   0  0  0  0  0
    0.9529    9.4265   -0.6565 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  6  7  2  0  0  0
  6 39  1  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 41  1  0  0  0
  9 42  1  0  0  0
 10 11  1  0  0  0
 10 43  1  0  0  0
 10 44  1  0  0  0
 11 12  1  0  0  0
 11 45  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 46  1  0  0  0
 16 17  2  0  0  0
 16 47  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 48  1  0  0  0
 19 49  1  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 31  1  0  0  0
 23 24  2  0  0  0
 23 50  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  2  0  0  0
 25 51  1  0  0  0
 26 52  1  0  0  0
 27 30  1  0  0  0
 27 29  1  0  0  0
 27 28  1  0  0  0
 31 33  1  0  0  0
 31 32  2  0  0  0
M  CHG  2  31   1  33  -1
M  END

>  <Chemical Name>
SMR000163162

>  <PubChem CID>
4332811

>  <Formula>
C23H19F3N2O5

>  <Molecular Weight>
460.409000

>  <IUPAC Name>
N-[2-(3-methylphenoxy)ethyl]-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide

>  <XlogP>
5.100

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1=CC(=CC=C1)OCCNC(=O)C2=CC=C(C=C2)OC3=C(C=C(C=C3)C(F)(F)F)[N+](=O)[O-]

>  <Isomeric SMILES>
CC1=CC(=CC=C1)OCCNC(=O)C2=CC=C(C=C2)OC3=C(C=C(C=C3)C(F)(F)F)[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C23H19F3N2O5/c1-15-3-2-4-19(13-15)32-12-11-27-22(29)16-5-8-18(9-6-16)33-21-10-7-17(23(24,25)26)14-20(21)28(30)31/h2-10,13-14H,11-12H2,1H3,(H,27,29)

>  <InChI Key>
AOJRLYOUAGXQNN-UHFFFAOYSA-N

