種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | NCc1ccc(s1)c1cc(cc(c1)c1cccs1)C(C)NC(=O)c1cc(OCCN(C)C)ccc1C |
InChI | InChI | 1.06 | InChI=1S/C29H33N3O2S2/c1-19-7-8-24(34-12-11-32(3)4)17-26(19)29(33)31-20(2)21-14-22(27-6-5-13-35-27)16-23(15-21)28-10-9-25(18-30)36-28/h5-10,13-17,20H,11-12,18,30H2,1-4H3,(H,31,33) |
InChIKey | InChI | 1.06 | LNRHXFDDRMUVPS-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](NC(=O)c1cc(OCCN(C)C)ccc1C)c2cc(cc(c2)c3sc(CN)cc3)c4sccc4 |
SMILES | CACTVS | 3.385 | C[CH](NC(=O)c1cc(OCCN(C)C)ccc1C)c2cc(cc(c2)c3sc(CN)cc3)c4sccc4 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1ccc(cc1C(=O)N[C@H](C)c2cc(cc(c2)c3ccc(s3)CN)c4cccs4)OCCN(C)C |
SMILES | OpenEye OEToolkits | 2.0.7 | Cc1ccc(cc1C(=O)NC(C)c2cc(cc(c2)c3ccc(s3)CN)c4cccs4)OCCN(C)C |