種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | C1CC(CO1)n6c2CCN(C(C)=O)Cc2c(N4CCCc3cc(c(cc34)C(F)F)c5cnn(c5)C)n6 |
InChI | InChI | 1.03 | InChI=1S/C26H30F2N6O2/c1-16(35)32-8-5-23-22(14-32)26(30-34(23)19-6-9-36-15-19)33-7-3-4-17-10-20(18-12-29-31(2)13-18)21(25(27)28)11-24(17)33/h10-13,19,25H,3-9,14-15H2,1-2H3/t19-/m0/s1 |
InChIKey | InChI | 1.03 | FLTYKXCCCAPRLV-IBGZPJMESA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Cn1cc(cn1)c2cc3CCCN(c3cc2C(F)F)c4nn([C@H]5CCOC5)c6CCN(Cc46)C(C)=O |
SMILES | CACTVS | 3.385 | Cn1cc(cn1)c2cc3CCCN(c3cc2C(F)F)c4nn([CH]5CCOC5)c6CCN(Cc46)C(C)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(=O)N1CCc2c(c(nn2[C@H]3CCOC3)N4CCCc5c4cc(c(c5)c6cnn(c6)C)C(F)F)C1 |
SMILES | OpenEye OEToolkits | 2.0.6 | CC(=O)N1CCc2c(c(nn2C3CCOC3)N4CCCc5c4cc(c(c5)c6cnn(c6)C)C(F)F)C1 |