種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | C2Cc1nc(sc1c3c2cnc(n3)C(C)(C)C)NC(N4C(C(C)CC4)C(N)=O)=O |
InChI | InChI | 1.03 | InChI=1S/C20H26N6O2S/c1-10-7-8-26(14(10)16(21)27)19(28)25-18-23-12-6-5-11-9-22-17(20(2,3)4)24-13(11)15(12)29-18/h9-10,14H,5-8H2,1-4H3,(H2,21,27)(H,23,25,28)/t10-,14+/m1/s1 |
InChIKey | InChI | 1.03 | NUGMMEMSYIUTGA-YGRLFVJLSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H]1CCN([C@@H]1C(N)=O)C(=O)Nc2sc3c(CCc4cnc(nc34)C(C)(C)C)n2 |
SMILES | CACTVS | 3.385 | C[CH]1CCN([CH]1C(N)=O)C(=O)Nc2sc3c(CCc4cnc(nc34)C(C)(C)C)n2 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | C[C@@H]1CCN([C@@H]1C(=O)N)C(=O)Nc2nc3c(s2)-c4c(cnc(n4)C(C)(C)C)CC3 |
SMILES | OpenEye OEToolkits | 1.9.2 | CC1CCN(C1C(=O)N)C(=O)Nc2nc3c(s2)-c4c(cnc(n4)C(C)(C)C)CC3 |