種別 | プログラム | バージョン | 表記 |
SMILES_CANONICAL | CACTVS | 3.352 | Fc1cc(cc(F)c1CN2CCOCC2)c3cccc4ncc(nc34)c5cnn(c5)C6CCNCC6 |
SMILES | CACTVS | 3.352 | Fc1cc(cc(F)c1CN2CCOCC2)c3cccc4ncc(nc34)c5cnn(c5)C6CCNCC6 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | c1cc(c2c(c1)ncc(n2)c3cnn(c3)C4CCNCC4)c5cc(c(c(c5)F)CN6CCOCC6)F |
SMILES | OpenEye OEToolkits | 1.7.0 | c1cc(c2c(c1)ncc(n2)c3cnn(c3)C4CCNCC4)c5cc(c(c(c5)F)CN6CCOCC6)F |
InChI | InChI | 1.03 | InChI=1S/C27H28F2N6O/c28-23-12-18(13-24(29)22(23)17-34-8-10-36-11-9-34)21-2-1-3-25-27(21)33-26(15-31-25)19-14-32-35(16-19)20-4-6-30-7-5-20/h1-3,12-16,20,30H,4-11,17H2 |
InChIKey | InChI | 1.03 | IBPVXAOOVUAOKJ-UHFFFAOYSA-N |