種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C(OC(C)(C)C)C(C#N)Cc2c(c1c(ncnc1n2CCCO)N)c3ccc(cc3)C |
InChI | InChI | 1.03 | InChI=1S/C24H29N5O3/c1-15-6-8-16(9-7-15)19-18(12-17(13-25)23(31)32-24(2,3)4)29(10-5-11-30)22-20(19)21(26)27-14-28-22/h6-9,14,17,30H,5,10-12H2,1-4H3,(H2,26,27,28)/t17-/m0/s1 |
InChIKey | InChI | 1.03 | YQNJEMHLWSEPFO-KRWDZBQOSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | Cc1ccc(cc1)c2c(C[C@@H](C#N)C(=O)OC(C)(C)C)n(CCCO)c3ncnc(N)c23 |
SMILES | CACTVS | 3.370 | Cc1ccc(cc1)c2c(C[CH](C#N)C(=O)OC(C)(C)C)n(CCCO)c3ncnc(N)c23 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cc1ccc(cc1)c2c(n(c3c2c(ncn3)N)CCCO)C[C@@H](C#N)C(=O)OC(C)(C)C |
SMILES | OpenEye OEToolkits | 1.7.6 | Cc1ccc(cc1)c2c(n(c3c2c(ncn3)N)CCCO)CC(C#N)C(=O)OC(C)(C)C |