
 CHEMBL1935674

 34 35  0  0  0  0  0  0  0  0999 V2000
    1.7581    0.3426   -2.5482 C   0  0  0  0  0
    3.0925    0.2990   -1.8653 C   0  0  0  0  0
    3.9970    1.2420   -2.2057 N   0  0  0  0  0
    5.2279    1.1925   -1.6041 C   0  0  0  0  0
    5.5920    0.2158   -0.6684 C   0  0  0  0  0
    4.6228   -0.7263   -0.3211 C   0  0  0  0  0
    3.3685   -0.6932   -0.9309 C   0  0  0  0  0
    6.8344    0.2543   -0.0969 O   0  0  0  0  0
    7.3905   -1.0090    0.2761 C   0  0  0  0  0
    8.9125   -0.9293    0.1817 C   0  0  0  0  0
    9.4390   -2.1952    0.5803 O   0  0  0  0  0
   10.6573   -2.5444    0.0624 C   0  0  0  0  0
   10.9284   -3.9158   -0.0748 C   0  0  0  0  0
   12.1502   -4.3548   -0.5889 C   0  0  0  0  0
   13.1118   -3.4183   -0.9563 C   0  0  0  0  0
   12.8664   -2.0540   -0.8061 C   0  0  0  0  0
   11.6423   -1.6176   -0.2905 C   0  0  0  0  0
   14.7667   -4.0013   -1.6596 Br  0  0  0  0  0
    9.7544   -5.1089    0.3632 Cl  0  0  0  0  0
    6.2551    2.1900   -1.9375 N   0  0  0  0  0
    5.9979    3.3751   -1.6765 O   0  0  0  0  0
    7.2992    1.7847   -2.4760 O   0  0  0  0  0
    1.6738    1.2315   -3.1817 H   0  0  0  0  0
    0.9523    0.3746   -1.8084 H   0  0  0  0  0
    1.6314   -0.5419   -3.1804 H   0  0  0  0  0
    4.8133   -1.4885    0.4295 H   0  0  0  0  0
    2.6160   -1.4327   -0.6708 H   0  0  0  0  0
    7.0505   -1.8206   -0.3812 H   0  0  0  0  0
    7.0899   -1.2514    1.3025 H   0  0  0  0  0
    9.2921   -0.1428    0.8444 H   0  0  0  0  0
    9.1837   -0.6749   -0.8513 H   0  0  0  0  0
   12.3438   -5.4178   -0.7008 H   0  0  0  0  0
   13.6221   -1.3225   -1.0834 H   0  0  0  0  0
   11.4873   -0.5499   -0.1633 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
  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 26  1  0  0  0
  7 27  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 28  1  0  0  0
  9 29  1  0  0  0
 10 11  1  0  0  0
 10 30  1  0  0  0
 10 31  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 32  1  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
 20 22  1  0  0  0
 20 21  2  0  0  0
M  CHG  2  20   1  22  -1
M  END

>  <Chemical Name>
CHEMBL1935674

>  <PubChem CID>
57403951

>  <Formula>
C14H12BrClN2O4

>  <Molecular Weight>
387.614000

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

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C14H12BrClN2O4/c1-9-2-4-13(14(17-9)18(19)20)22-7-6-21-12-5-3-10(15)8-11(12)16/h2-5,8H,6-7H2,1H3

>  <InChI Key>
BBFSWXUPRHQKDN-UHFFFAOYSA-N

