
 CHEMBL1935689

 35 36  0  0  0  0  0  0  0  0999 V2000
    1.7434    2.1408    1.0500 C   0  0  0  0  0
    3.1275    1.7421    0.6282 C   0  0  0  0  0
    3.7014    2.2666   -0.5320 C   0  0  0  0  0
    4.9877    1.8539   -0.9095 C   0  0  0  0  0
    5.7157    0.9018   -0.1849 C   0  0  0  0  0
    5.1270    0.3806    0.9693 C   0  0  0  0  0
    3.8473    0.7953    1.3686 C   0  0  0  0  0
    6.9595    0.5649   -0.6399 O   0  0  0  0  0
    7.5060   -0.6850   -0.2184 C   0  0  0  0  0
    8.8980   -0.8336   -0.8290 C   0  0  0  0  0
    9.4281   -2.1226   -0.5343 O   0  0  0  0  0
    9.3958   -3.1198   -1.4698 C   0  0  0  0  0
    9.9445   -4.3567   -1.0796 C   0  0  0  0  0
    9.9889   -5.4399   -1.9616 C   0  0  0  0  0
    9.4812   -5.2942   -3.2464 C   0  0  0  0  0
    8.9226   -4.0840   -3.6488 C   0  0  0  0  0
    8.8727   -3.0013   -2.7615 C   0  0  0  0  0
    9.5397   -6.6162   -4.3455 Cl  0  0  0  0  0
   10.5844   -4.5922    0.5119 Cl  0  0  0  0  0
    5.5458    2.4226   -2.1194 N   0  0  0  0  0
    6.5625    3.1218   -2.0090 O   0  0  0  0  0
    4.9315    2.2074   -3.1736 O   0  0  0  0  0
    1.4592    3.1043    0.6130 H   0  0  0  0  0
    1.6878    2.2480    2.1382 H   0  0  0  0  0
    1.0222    1.3846    0.7271 H   0  0  0  0  0
    3.1581    2.9903   -1.1368 H   0  0  0  0  0
    5.6370   -0.3422    1.5981 H   0  0  0  0  0
    3.4141    0.3706    2.2737 H   0  0  0  0  0
    6.8576   -1.5075   -0.5435 H   0  0  0  0  0
    7.6099   -0.7286    0.8718 H   0  0  0  0  0
    9.5610   -0.1017   -0.3512 H   0  0  0  0  0
    8.9219   -0.5646   -1.8891 H   0  0  0  0  0
   10.4183   -6.3873   -1.6455 H   0  0  0  0  0
    8.5264   -3.9714   -4.6548 H   0  0  0  0  0
    8.4217   -2.0850   -3.1264 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 20  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
 14 33  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 16 34  1  0  0  0
 17 35  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
M  CHG  2  20   1  22  -1
M  END

>  <Chemical Name>
CHEMBL1935689

>  <PubChem CID>
57398735

>  <Formula>
C15H13Cl2NO4

>  <Molecular Weight>
342.172000

>  <IUPAC Name>
1-[2-(2,4-dichlorophenoxy)ethoxy]-4-methyl-2-nitrobenzene

>  <XlogP>
4.600

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

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

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

>  <InChI Std. ID>
InChI=1S/C15H13Cl2NO4/c1-10-2-4-15(13(8-10)18(19)20)22-7-6-21-14-5-3-11(16)9-12(14)17/h2-5,8-9H,6-7H2,1H3

>  <InChI Key>
AJEOGSBQKWOWOV-UHFFFAOYSA-N

