種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | c1(c(cc2c(c1)CCCN2c4nn(C3CCOCC3)c5CCN(Cc45)C(=O)C)C(F)F)c6cn(nc6)C |
InChI | InChI | 1.03 | InChI=1S/C27H32F2N6O2/c1-17(36)33-9-5-24-23(16-33)27(31-35(24)20-6-10-37-11-7-20)34-8-3-4-18-12-21(19-14-30-32(2)15-19)22(26(28)29)13-25(18)34/h12-15,20,26H,3-11,16H2,1-2H3 |
InChIKey | InChI | 1.03 | LWXLECMNBTVASW-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Cn1cc(cn1)c2cc3CCCN(c3cc2C(F)F)c4nn(C5CCOCC5)c6CCN(Cc46)C(C)=O |
SMILES | CACTVS | 3.385 | Cn1cc(cn1)c2cc3CCCN(c3cc2C(F)F)c4nn(C5CCOCC5)c6CCN(Cc46)C(C)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(=O)N1CCc2c(c(nn2C3CCOCC3)N4CCCc5c4cc(c(c5)c6cnn(c6)C)C(F)F)C1 |
SMILES | OpenEye OEToolkits | 2.0.6 | CC(=O)N1CCc2c(c(nn2C3CCOCC3)N4CCCc5c4cc(c(c5)c6cnn(c6)C)C(F)F)C1 |