種別 | プログラム | バージョン | 表記 |
InChI | InChI | 1.03 | InChI=1S/C27H28N4O6S/c1-17-8-9-18(12-20(17)16-31-10-11-37-23-6-4-5-7-25(23)38(31,34)35)21(15-26(32)33)19-13-22-27(24(14-19)36-3)30(2)29-28-22/h4-9,12-14,21H,10-11,15-16H2,1-3H3,(H,32,33)/t21-/m0/s1 |
InChIKey | InChI | 1.03 | RTGHTXKISWZXKJ-NRFANRHFSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | COc1cc(cc2nnn(C)c12)[C@@H](CC(O)=O)c3ccc(C)c(CN4CCOc5ccccc5[S]4(=O)=O)c3 |
SMILES | CACTVS | 3.385 | COc1cc(cc2nnn(C)c12)[CH](CC(O)=O)c3ccc(C)c(CN4CCOc5ccccc5[S]4(=O)=O)c3 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1ccc(cc1CN2CCOc3ccccc3S2(=O)=O)[C@H](CC(=O)O)c4cc5c(c(c4)OC)n(nn5)C |
SMILES | OpenEye OEToolkits | 2.0.7 | Cc1ccc(cc1CN2CCOc3ccccc3S2(=O)=O)C(CC(=O)O)c4cc5c(c(c4)OC)n(nn5)C |