
 CYM5954

 40 41  0  0  0  0  0  0  0  0999 V2000
    1.6322    1.9363    0.3798 C   0  0  0  0  0
    3.0645    1.5870    0.1054 C   0  0  0  0  0
    3.7251    2.0893   -1.0220 C   0  0  0  0  0
    5.0616    1.7478   -1.2913 C   0  0  0  0  0
    5.7335    0.8672   -0.4286 C   0  0  0  0  0
    5.0743    0.3658    0.6980 C   0  0  0  0  0
    3.7475    0.7161    0.9574 C   0  0  0  0  0
    7.0472    0.5929   -0.7199 O   0  0  0  0  0
    7.4640   -0.7419   -0.4174 C   0  0  0  0  0
    8.9046   -0.9464   -0.8887 C   0  0  0  0  0
    8.9642   -0.9357   -2.3187 O   0  0  0  0  0
   10.1621   -1.2451   -2.9052 C   0  0  0  0  0
   10.2610   -1.2269   -4.3035 C   0  0  0  0  0
   11.4085   -1.5326   -4.9931 N   0  0  0  0  0
   12.5005   -1.8714   -4.2771 C   0  0  0  0  0
   12.4937   -1.9035   -2.8887 C   0  0  0  0  0
   11.3202   -1.5855   -2.2022 C   0  0  0  0  0
   13.7464   -2.2248   -5.0327 C   0  0  0  0  0
    9.0479   -0.8356   -5.0352 N   0  0  0  0  0
    9.0591    0.2761   -5.5861 O   0  0  0  0  0
    8.1195   -1.6561   -5.0821 O   0  0  0  0  0
    5.7441    2.3027   -2.5107 C   0  0  0  0  0
    1.3337    2.8432   -0.1561 H   0  0  0  0  0
    1.4809    2.1248    1.4484 H   0  0  0  0  0
    0.9796    1.1150    0.0668 H   0  0  0  0  0
    3.1960    2.7575   -1.6988 H   0  0  0  0  0
    5.5728   -0.2845    1.4079 H   0  0  0  0  0
    3.2530    0.3105    1.8375 H   0  0  0  0  0
    6.8015   -1.4589   -0.9165 H   0  0  0  0  0
    7.4542   -0.9023    0.6656 H   0  0  0  0  0
    9.2404   -1.9188   -0.5095 H   0  0  0  0  0
    9.5379   -0.1413   -0.4979 H   0  0  0  0  0
   13.3902   -2.1748   -2.3373 H   0  0  0  0  0
   11.3517   -1.6154   -1.1178 H   0  0  0  0  0
   13.5849   -2.1423   -6.1121 H   0  0  0  0  0
   14.0426   -3.2549   -4.8100 H   0  0  0  0  0
   14.5617   -1.5490   -4.7561 H   0  0  0  0  0
    5.0979    3.0063   -3.0464 H   0  0  0  0  0
    6.0009    1.4929   -3.2013 H   0  0  0  0  0
    6.6533    2.8422   -2.2269 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 26  1  0  0  0
  4  5  2  0  0  0
  4 22  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 27  1  0  0  0
  7 28  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 29  1  0  0  0
  9 30  1  0  0  0
 10 11  1  0  0  0
 10 31  1  0  0  0
 10 32  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 19  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 16 33  1  0  0  0
 17 34  1  0  0  0
 18 35  1  0  0  0
 18 36  1  0  0  0
 18 37  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 22 38  1  0  0  0
 22 39  1  0  0  0
 22 40  1  0  0  0
M  CHG  2  19   1  21  -1
M  END

>  <Chemical Name>
CYM5954

>  <PubChem CID>
44620886

>  <Formula>
C16H18N2O4

>  <Molecular Weight>
302.330000

>  <IUPAC Name>
3-[2-(2,4-dimethylphenoxy)ethoxy]-6-methyl-2-nitropyridine

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CC(=C(C=C1)OCCOC2=C(N=C(C=C2)C)[N+](=O)[O-])C

>  <Isomeric SMILES>
CC1=CC(=C(C=C1)OCCOC2=C(N=C(C=C2)C)[N+](=O)[O-])C

>  <InChI Std. ID>
InChI=1S/C16H18N2O4/c1-11-4-6-14(12(2)10-11)21-8-9-22-15-7-5-13(3)17-16(15)18(19)20/h4-7,10H,8-9H2,1-3H3

>  <InChI Key>
BAWCICUTWLKNAE-UHFFFAOYSA-N

