
 MLS000581434

 34 35  0  0  0  0  0  0  0  0999 V2000
   -0.3687    1.3518    0.0474 C   0  0  0  0  0
    1.0275    1.3685   -0.0174 C   0  0  0  0  0
    1.7294    0.1626    0.0071 C   0  0  0  0  0
    1.0413   -1.0522    0.1232 C   0  0  0  0  0
   -0.3598   -1.0549    0.1868 C   0  0  0  0  0
   -1.0783    0.1455    0.1175 C   0  0  0  0  0
   -2.4935    0.0811    0.1169 N   0  0  0  0  0
   -3.3315    1.1058   -0.3028 C   0  0  0  0  0
   -2.9296    2.1605   -0.7838 O   0  0  0  0  0
   -4.6692    0.7938   -0.1174 N   0  0  0  0  0
   -5.7737    1.6113   -0.4634 C   0  0  0  0  0
   -5.6549    2.8352   -1.1272 C   0  0  0  0  0
   -6.7836    3.6019   -1.4279 C   0  0  0  0  0
   -8.0595    3.1620   -1.0652 C   0  0  0  0  0
   -8.1919    1.9229   -0.4327 C   0  0  0  0  0
   -7.0555    1.1589   -0.1269 C   0  0  0  0  0
   -9.1225    3.9522   -1.4098 O   0  0  0  0  0
  -10.1613    4.0043   -0.4489 C   0  0  0  0  0
  -10.8469    5.1571   -0.6513 F   0  0  0  0  0
  -11.0248    2.9880   -0.6936 F   0  0  0  0  0
   -6.5522    5.1161   -2.2312 Cl  0  0  0  0  0
    3.1935    0.1742   -0.0963 N   0  0  0  0  0
    3.7793   -0.9180   -0.0755 O   0  0  0  0  0
    3.7576    1.2725   -0.1991 O   0  0  0  0  0
   -0.8766    2.3126    0.0405 H   0  0  0  0  0
    1.5374    2.3268   -0.0954 H   0  0  0  0  0
    1.5765   -1.9994    0.1516 H   0  0  0  0  0
   -0.8738   -2.0103    0.2597 H   0  0  0  0  0
   -2.9043   -0.8363    0.2023 H   0  0  0  0  0
   -4.8723   -0.0499    0.3965 H   0  0  0  0  0
   -4.6917    3.2308   -1.4314 H   0  0  0  0  0
   -9.1702    1.5152   -0.1903 H   0  0  0  0  0
   -7.1944    0.1999    0.3678 H   0  0  0  0  0
   -9.8163    3.9751    0.5909 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  2 26  1  0  0  0
  3  4  2  0  0  0
  3 22  1  0  0  0
  4  5  1  0  0  0
  4 27  1  0  0  0
  5  6  2  0  0  0
  5 28  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 29  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 30  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 31  1  0  0  0
 13 14  2  0  0  0
 13 21  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 32  1  0  0  0
 16 33  1  0  0  0
 17 18  1  0  0  0
 18 20  1  0  0  0
 18 19  1  0  0  0
 18 34  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
M  CHG  2  22   1  24  -1
M  END

>  <Chemical Name>
MLS000581434

>  <PubChem CID>
2957586

>  <Formula>
C14H10ClF2N3O4

>  <Molecular Weight>
357.698000

>  <IUPAC Name>
1-[3-chloro-4-(difluoromethoxy)phenyl]-3-(4-nitrophenyl)urea

>  <XlogP>
4.100

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1=CC(=CC=C1NC(=O)NC2=CC(=C(C=C2)OC(F)F)Cl)[N+](=O)[O-]

>  <Isomeric SMILES>
C1=CC(=CC=C1NC(=O)NC2=CC(=C(C=C2)OC(F)F)Cl)[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C14H10ClF2N3O4/c15-11-7-9(3-6-12(11)24-13(16)17)19-14(21)18-8-1-4-10(5-2-8)20(22)23/h1-7,13H,(H2,18,19,21)

>  <InChI Key>
BMQFHNRBXLDKPP-UHFFFAOYSA-N

