種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | N#CC1=C(C(C3C(C1)(C)c2nc(C)nc(c2CC3)OC)C)O |
InChI | InChI | 1.03 | InChI=1S/C17H21N3O2/c1-9-13-6-5-12-15(19-10(2)20-16(12)22-4)17(13,3)7-11(8-18)14(9)21/h9,13,21H,5-7H2,1-4H3/t9-,13-,17-/m0/s1 |
InChIKey | InChI | 1.03 | LBBXSDQROZEAQX-YHYSRRTLSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | COc1nc(C)nc2c1CC[C@H]3[C@H](C)C(=C(C[C@]23C)C#N)O |
SMILES | CACTVS | 3.385 | COc1nc(C)nc2c1CC[CH]3[CH](C)C(=C(C[C]23C)C#N)O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | Cc1nc2c(c(n1)OC)CC[C@@H]3[C@@]2(CC(=C([C@H]3C)O)C#N)C |
SMILES | OpenEye OEToolkits | 1.9.2 | Cc1nc2c(c(n1)OC)CCC3C2(CC(=C(C3C)O)C#N)C |