
 MLS004576082

 44 46  0  0  0  0  0  0  0  0999 V2000
    4.9962    5.5637    5.7640 C   0  0  0  0  0
    5.3226    4.4201    4.9833 O   0  0  0  0  0
    5.3785    4.6049    3.6295 C   0  0  0  0  0
    5.3602    3.4329    2.8727 C   0  0  0  0  0
    5.4070    3.4851    1.4773 C   0  0  0  0  0
    5.4785    4.7169    0.8128 C   0  0  0  0  0
    5.5140    5.8889    1.5801 C   0  0  0  0  0
    5.4680    5.8339    2.9782 C   0  0  0  0  0
    5.5532    4.7687   -0.6977 C   0  0  0  0  0
    6.8967    4.5470   -1.1855 N   0  0  0  0  0
    7.8945    5.5267   -1.2771 C   0  0  0  0  0
    9.1117    4.9298   -1.6035 C   0  0  0  0  0
   10.2797    5.6763   -1.6674 C   0  0  0  0  0
   10.2160    7.0497   -1.4069 C   0  0  0  0  0
    8.9744    7.6552   -1.1491 C   0  0  0  0  0
    7.8018    6.8902   -1.0772 C   0  0  0  0  0
   11.4251    7.6850   -1.4372 O   0  0  0  0  0
   11.5061    8.9605   -0.8216 C   0  0  0  0  0
   12.8079    9.2980   -0.6925 F   0  0  0  0  0
   10.8987    9.8963   -1.5810 F   0  0  0  0  0
   10.9528    8.9542    0.4109 F   0  0  0  0  0
    8.9129    3.4519   -1.8125 C   0  0  0  0  0
    7.4095    3.2710   -1.4454 C   0  0  0  0  0
    6.8213    2.2035   -1.3507 O   0  0  0  0  0
    9.2004    2.9255   -3.2085 C   0  0  0  0  0
    8.3604    3.6399   -4.2142 N   0  0  0  0  0
    7.2289    3.1934   -4.4332 O   0  0  0  0  0
    8.8580    4.6301   -4.7636 O   0  0  0  0  0
    9.7543    2.7559   -0.8874 O   0  0  0  0  0
    4.8530    5.2334    6.7973 H   0  0  0  0  0
    4.0592    6.0206    5.4274 H   0  0  0  0  0
    5.8144    6.2909    5.7578 H   0  0  0  0  0
    5.3002    2.4692    3.3730 H   0  0  0  0  0
    5.3859    2.5538    0.9130 H   0  0  0  0  0
    5.5781    6.8617    1.1003 H   0  0  0  0  0
    5.5133    6.7677    3.5288 H   0  0  0  0  0
    5.1723    5.7232   -1.0784 H   0  0  0  0  0
    4.8968    3.9920   -1.1104 H   0  0  0  0  0
   11.2317    5.2016   -1.8891 H   0  0  0  0  0
    8.8843    8.7274   -0.9923 H   0  0  0  0  0
    6.8569    7.3784   -0.8696 H   0  0  0  0  0
    8.9789    1.8560   -3.2997 H   0  0  0  0  0
   10.2480    3.0709   -3.4965 H   0  0  0  0  0
    9.5292    3.0752    0.0064 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  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  5  6  2  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 35  1  0  0  0
  8 36  1  0  0  0
  9 10  1  0  0  0
  9 37  1  0  0  0
  9 38  1  0  0  0
 10 23  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 22  1  0  0  0
 13 14  2  0  0  0
 13 39  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 40  1  0  0  0
 16 41  1  0  0  0
 17 18  1  0  0  0
 18 21  1  0  0  0
 18 20  1  0  0  0
 18 19  1  0  0  0
 22 23  1  0  0  0
 22 29  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 25 26  1  0  0  0
 25 42  1  0  0  0
 25 43  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 29 44  1  0  0  0
M  CHG  2  26   1  28  -1
M  END

>  <Chemical Name>
MLS004576082

>  <PubChem CID>
57525867

>  <Formula>
C18H15F3N2O6

>  <Molecular Weight>
412.321000

>  <IUPAC Name>
3-hydroxy-1-[(4-methoxyphenyl)methyl]-3-(nitromethyl)-5-(trifluoromethoxy)indol-2-one

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
COC1=CC=C(C=C1)CN2C3=C(C=C(C=C3)OC(F)(F)F)C(C2=O)(C[N+](=O)[O-])O

>  <Isomeric SMILES>
COC1=CC=C(C=C1)CN2C3=C(C=C(C=C3)OC(F)(F)F)C(C2=O)(C[N+](=O)[O-])O

>  <InChI Std. ID>
InChI=1S/C18H15F3N2O6/c1-28-12-4-2-11(3-5-12)9-22-15-7-6-13(29-18(19,20)21)8-14(15)17(25,16(22)24)10-23(26)27/h2-8,25H,9-10H2,1H3

>  <InChI Key>
BKLKQXXGFNYIFP-UHFFFAOYSA-N

