Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | C(CCC)CCCC(Oc1c(Br)cc(Br)cc1CNC(c2ccccc2[N+]([O-])=O)=O)=O |
InChI | InChI | 1.03 | InChI=1S/C22H24Br2N2O5/c1-2-3-4-5-6-11-20(27)31-21-15(12-16(23)13-18(21)24)14-25-22(28)17-9-7-8-10-19(17)26(29)30/h7-10,12-13H,2-6,11,14H2,1H3,(H,25,28) |
InChIKey | InChI | 1.03 | NDEWIQZBBTYPHA-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CCCCCCCC(=O)Oc1c(Br)cc(Br)cc1CNC(=O)c2ccccc2[N+]([O-])=O |
SMILES | CACTVS | 3.385 | CCCCCCCC(=O)Oc1c(Br)cc(Br)cc1CNC(=O)c2ccccc2[N+]([O-])=O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CCCCCCCC(=O)Oc1c(cc(cc1Br)Br)CNC(=O)c2ccccc2[N+](=O)[O-] |
SMILES | OpenEye OEToolkits | 2.0.6 | CCCCCCCC(=O)Oc1c(cc(cc1Br)Br)CNC(=O)c2ccccc2[N+](=O)[O-] |