種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | COc2c(S(Nc1c(cccc1)F)(=O)=O)cc(cn2)c3cc4c(cc3)nc(n4c5ccc(cc5)N6CCOCC6)N |
InChI | InChI | 1.03 | InChI=1S/C29H27FN6O4S/c1-39-28-27(41(37,38)34-24-5-3-2-4-23(24)30)17-20(18-32-28)19-6-11-25-26(16-19)36(29(31)33-25)22-9-7-21(8-10-22)35-12-14-40-15-13-35/h2-11,16-18,34H,12-15H2,1H3,(H2,31,33) |
InChIKey | InChI | 1.03 | AJOGHKUZDLYXKS-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | COc1ncc(cc1[S](=O)(=O)Nc2ccccc2F)c3ccc4nc(N)n(c5ccc(cc5)N6CCOCC6)c4c3 |
SMILES | CACTVS | 3.385 | COc1ncc(cc1[S](=O)(=O)Nc2ccccc2F)c3ccc4nc(N)n(c5ccc(cc5)N6CCOCC6)c4c3 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | COc1c(cc(cn1)c2ccc3c(c2)n(c(n3)N)c4ccc(cc4)N5CCOCC5)S(=O)(=O)Nc6ccccc6F |
SMILES | OpenEye OEToolkits | 2.0.6 | COc1c(cc(cn1)c2ccc3c(c2)n(c(n3)N)c4ccc(cc4)N5CCOCC5)S(=O)(=O)Nc6ccccc6F |