種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | Ic1cc2c(cc1F)c(cn2C)C=5C(=O)NC(=O)C=5c3c4cccc(OC)c4oc3 |
InChI | InChI | 1.03 | InChI=1S/C22H14FIN2O4/c1-26-8-12(11-6-14(23)15(24)7-16(11)26)18-19(22(28)25-21(18)27)13-9-30-20-10(13)4-3-5-17(20)29-2/h3-9H,1-2H3,(H,25,27,28) |
InChIKey | InChI | 1.03 | JBKILIGSDAQHSL-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | COc1cccc2c1occ2C3=C(C(=O)NC3=O)c4cn(C)c5cc(I)c(F)cc45 |
SMILES | CACTVS | 3.370 | COc1cccc2c1occ2C3=C(C(=O)NC3=O)c4cn(C)c5cc(I)c(F)cc45 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | Cn1cc(c2c1cc(c(c2)F)I)C3=C(C(=O)NC3=O)c4coc5c4cccc5OC |
SMILES | OpenEye OEToolkits | 1.7.2 | Cn1cc(c2c1cc(c(c2)F)I)C3=C(C(=O)NC3=O)c4coc5c4cccc5OC |