種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | Clc1cn(nn1)c1ccc(Cl)c(F)c1c1c[n+]([O-])c(cc1)C(CCOC(F)F)n1cc(cn1)c1cnnn1C |
InChI | InChI | 1.03 | InChI=1S/C23H18Cl2F3N9O2/c1-34-19(9-29-32-34)14-8-30-35(10-14)16(6-7-39-23(27)28)17-4-2-13(11-37(17)38)21-18(5-3-15(24)22(21)26)36-12-20(25)31-33-36/h2-5,8-12,16,23H,6-7H2,1H3/t16-/m1/s1 |
InChIKey | InChI | 1.03 | BETDGMHNHGHORO-MRXNPFEDSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Cn1nncc1c2cnn(c2)[C@H](CCOC(F)F)c3ccc(c[n+]3[O-])c4c(F)c(Cl)ccc4n5cc(Cl)nn5 |
SMILES | CACTVS | 3.385 | Cn1nncc1c2cnn(c2)[CH](CCOC(F)F)c3ccc(c[n+]3[O-])c4c(F)c(Cl)ccc4n5cc(Cl)nn5 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cn1c(cnn1)c2cnn(c2)[C@H](CCOC(F)F)c3ccc(c[n+]3[O-])c4c(ccc(c4F)Cl)n5cc(nn5)Cl |
SMILES | OpenEye OEToolkits | 2.0.7 | Cn1c(cnn1)c2cnn(c2)C(CCOC(F)F)c3ccc(c[n+]3[O-])c4c(ccc(c4F)Cl)n5cc(nn5)Cl |