種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | Cn1nc(nc1CCc1nn2c(C)c(C)nc2cc1C(F)(F)F)N1CCCC1 |
InChI | InChI | 1.03 | InChI=1S/C18H22F3N7/c1-11-12(2)28-16(22-11)10-13(18(19,20)21)14(24-28)6-7-15-23-17(25-26(15)3)27-8-4-5-9-27/h10H,4-9H2,1-3H3 |
InChIKey | InChI | 1.03 | IFBCUVHYMWKUTJ-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Cn1nc(nc1CCc2nn3c(C)c(C)nc3cc2C(F)(F)F)N4CCCC4 |
SMILES | CACTVS | 3.385 | Cn1nc(nc1CCc2nn3c(C)c(C)nc3cc2C(F)(F)F)N4CCCC4 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(n2c(n1)cc(c(n2)CCc3nc(nn3C)N4CCCC4)C(F)(F)F)C |
SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(n2c(n1)cc(c(n2)CCc3nc(nn3C)N4CCCC4)C(F)(F)F)C |