
 MLS000587743

 42 43  0  0  0  0  0  0  0  0999 V2000
   -4.4875    3.8523   -3.5696 C   0  0  0  0  0
   -3.1812    3.8899   -3.0034 O   0  0  0  0  0
   -2.8137    5.0573   -2.3827 C   0  0  0  0  0
   -1.4598    5.1295   -2.0226 C   0  0  0  0  0
   -0.9457    6.2615   -1.3875 C   0  0  0  0  0
   -1.7913    7.3344   -1.0948 C   0  0  0  0  0
   -3.1395    7.2565   -1.4416 C   0  0  0  0  0
   -3.6570    6.1270   -2.0838 C   0  0  0  0  0
   -4.2911    8.7002   -1.0289 Br  0  0  0  0  0
    0.4794    6.3119   -1.0105 C   0  0  0  0  0
    1.0245    7.3914   -0.5401 N   0  0  0  0  0
    2.3312    7.2574   -0.1939 N   0  0  0  0  0
    3.0761    8.2769    0.3471 C   0  0  0  0  0
    4.2448    8.0585    0.6719 O   0  0  0  0  0
    2.4235    9.6531    0.4454 C   0  0  0  0  0
    2.9304   10.4971    1.6018 C   0  0  0  0  0
    2.1334   10.9113    2.6838 C   0  0  0  0  0
    2.6401   11.7106    3.7232 C   0  0  0  0  0
    3.9831   12.1088    3.7076 C   0  0  0  0  0
    4.7901   11.7060    2.6339 C   0  0  0  0  0
    4.2701   10.9228    1.5969 C   0  0  0  0  0
    4.5687   12.9496    4.8160 C   0  0  0  0  0
    5.5970   12.3266    5.4536 F   0  0  0  0  0
    5.0678   14.1320    4.3627 F   0  0  0  0  0
    3.6674   13.2705    5.7849 F   0  0  0  0  0
    0.7297   10.5369    2.7743 N   0  0  0  0  0
   -0.0991   11.4574    2.7601 O   0  0  0  0  0
    0.4711    9.3329    2.8863 O   0  0  0  0  0
   -0.6426    4.0667   -2.3159 O   0  0  0  0  0
   -4.6074    2.8842   -4.0655 H   0  0  0  0  0
   -4.6089    4.6340   -4.3269 H   0  0  0  0  0
   -5.2575    3.9262   -2.7952 H   0  0  0  0  0
   -1.4040    8.2158   -0.5886 H   0  0  0  0  0
   -4.7135    6.1033   -2.3290 H   0  0  0  0  0
    1.0648    5.3837   -1.1426 H   0  0  0  0  0
    2.7906    6.3544   -0.2607 H   0  0  0  0  0
    1.3359    9.5637    0.4834 H   0  0  0  0  0
    2.6421   10.1831   -0.4908 H   0  0  0  0  0
    1.9898   12.0168    4.5429 H   0  0  0  0  0
    5.8404   11.9965    2.6007 H   0  0  0  0  0
    4.9348   10.6254    0.7847 H   0  0  0  0  0
   -1.2207    3.4058   -2.7487 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 33  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 34  1  0  0  0
 10 11  2  0  0  0
 10 35  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 36  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 15 37  1  0  0  0
 15 38  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 26  1  0  0  0
 18 19  2  0  0  0
 18 39  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 20 40  1  0  0  0
 21 41  1  0  0  0
 22 25  1  0  0  0
 22 24  1  0  0  0
 22 23  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 29 42  1  0  0  0
M  CHG  2  26   1  28  -1
M  END

>  <Chemical Name>
MLS000587743

>  <PubChem CID>
135521517

>  <Formula>
C17H13BrF3N3O5

>  <Molecular Weight>
476.206000

>  <IUPAC Name>
N-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
COC1=C(C(=CC(=C1)Br)C=NNC(=O)CC2=C(C=C(C=C2)C(F)(F)F)[N+](=O)[O-])O

>  <Isomeric SMILES>
COC1=C(C(=CC(=C1)Br)/C=N/NC(=O)CC2=C(C=C(C=C2)C(F)(F)F)[N+](=O)[O-])O

>  <InChI Std. ID>
InChI=1S/C17H13BrF3N3O5/c1-29-14-7-12(18)4-10(16(14)26)8-22-23-15(25)5-9-2-3-11(17(19,20)21)6-13(9)24(27)28/h2-4,6-8,26H,5H2,1H3,(H,23,25)/b22-8+

>  <InChI Key>
BKBZUYLYUUBWOV-GZIVZEMBSA-N

