種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | c4c(c3cc(c1cc(ccc1)C(C)(C)C)n(c2ccc(cc2)S(C)(=O)=O)n3)ccc(c4)C(O)=O |
InChI | InChI | 1.03 | InChI=1S/C27H26N2O4S/c1-27(2,3)21-7-5-6-20(16-21)25-17-24(18-8-10-19(11-9-18)26(30)31)28-29(25)22-12-14-23(15-13-22)34(4,32)33/h5-17H,1-4H3,(H,30,31) |
InChIKey | InChI | 1.03 | HPXXLUZXJROKDE-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(C)c1cccc(c1)c2cc(nn2c3ccc(cc3)[S](C)(=O)=O)c4ccc(cc4)C(O)=O |
SMILES | CACTVS | 3.385 | CC(C)(C)c1cccc(c1)c2cc(nn2c3ccc(cc3)[S](C)(=O)=O)c4ccc(cc4)C(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | CC(C)(C)c1cccc(c1)c2cc(nn2c3ccc(cc3)S(=O)(=O)C)c4ccc(cc4)C(=O)O |
SMILES | OpenEye OEToolkits | 2.0.4 | CC(C)(C)c1cccc(c1)c2cc(nn2c3ccc(cc3)S(=O)(=O)C)c4ccc(cc4)C(=O)O |