種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | Cc1nnn(C)c1c1cc2n(c3cc(cnc3c2cc1F)C(C)(C)O)C(C1CCOCC1)c1ccccc1 |
InChI | InChI | 1.03 | InChI=1S/C30H32FN5O2/c1-18-28(35(4)34-33-18)22-16-25-23(15-24(22)31)27-26(14-21(17-32-27)30(2,3)37)36(25)29(19-8-6-5-7-9-19)20-10-12-38-13-11-20/h5-9,14-17,20,29,37H,10-13H2,1-4H3/t29-/m1/s1 |
InChIKey | InChI | 1.03 | AIWLOFZSVQLGOB-GDLZYMKVSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Cn1nnc(C)c1c2cc3n([C@@H](C4CCOCC4)c5ccccc5)c6cc(cnc6c3cc2F)C(C)(C)O |
SMILES | CACTVS | 3.385 | Cn1nnc(C)c1c2cc3n([CH](C4CCOCC4)c5ccccc5)c6cc(cnc6c3cc2F)C(C)(C)O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(n(nn1)C)c2cc3c(cc2F)c4c(n3[C@H](c5ccccc5)C6CCOCC6)cc(cn4)C(C)(C)O |
SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(n(nn1)C)c2cc3c(cc2F)c4c(n3C(c5ccccc5)C6CCOCC6)cc(cn4)C(C)(C)O |