種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=S2(=O)c1cnn(c1c4c(N2C)ccc(NCc3ccc(cc3)C(C)(C)C)c4)C |
InChI | InChI | 1.03 | InChI=1S/C22H26N4O2S/c1-22(2,3)16-8-6-15(7-9-16)13-23-17-10-11-19-18(12-17)21-20(14-24-25(21)4)29(27,28)26(19)5/h6-12,14,23H,13H2,1-5H3 |
InChIKey | InChI | 1.03 | AVFJKWOKOZKXRX-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | Cn1ncc2c1c3cc(NCc4ccc(cc4)C(C)(C)C)ccc3N(C)[S]2(=O)=O |
SMILES | CACTVS | 3.370 | Cn1ncc2c1c3cc(NCc4ccc(cc4)C(C)(C)C)ccc3N(C)[S]2(=O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)(C)c1ccc(cc1)CNc2ccc3c(c2)-c4c(cnn4C)S(=O)(=O)N3C |
SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)(C)c1ccc(cc1)CNc2ccc3c(c2)-c4c(cnn4C)S(=O)(=O)N3C |