種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | NCC(c1ccccc1)N3CCc2c(csc2C3=O)c4cnccc4 |
InChI | InChI | 1.03 | InChI=1S/C20H19N3OS/c21-11-18(14-5-2-1-3-6-14)23-10-8-16-17(13-25-19(16)20(23)24)15-7-4-9-22-12-15/h1-7,9,12-13,18H,8,10-11,21H2/t18-/m0/s1 |
InChIKey | InChI | 1.03 | XFQSGUURGVJNCH-SFHVURJKSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | NC[C@H](N1CCc2c(scc2c3cccnc3)C1=O)c4ccccc4 |
SMILES | CACTVS | 3.385 | NC[CH](N1CCc2c(scc2c3cccnc3)C1=O)c4ccccc4 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1ccc(cc1)[C@H](CN)N2CCc3c(csc3C2=O)c4cccnc4 |
SMILES | OpenEye OEToolkits | 2.0.6 | c1ccc(cc1)C(CN)N2CCc3c(csc3C2=O)c4cccnc4 |