Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=C(O)C4(N(C(=O)c1ccc(cc1)C(C)(C)C)C(c2nccs2)C(c3nccnc3)C4)CC(C)C |
InChI | InChI | 1.03 | InChI=1S/C27H32N4O3S/c1-17(2)14-27(25(33)34)15-20(21-16-28-10-11-29-21)22(23-30-12-13-35-23)31(27)24(32)18-6-8-19(9-7-18)26(3,4)5/h6-13,16-17,20,22H,14-15H2,1-5H3,(H,33,34)/t20-,22-,27+/m1/s1 |
InChIKey | InChI | 1.03 | ZQOLMKRLEPUUFO-NTOOTBGVSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | CC(C)C[C@]1(C[C@@H]([C@@H](N1C(=O)c2ccc(cc2)C(C)(C)C)c3sccn3)c4cnccn4)C(O)=O |
SMILES | CACTVS | 3.370 | CC(C)C[C]1(C[CH]([CH](N1C(=O)c2ccc(cc2)C(C)(C)C)c3sccn3)c4cnccn4)C(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)C[C@]1(C[C@@H]([C@@H](N1C(=O)c2ccc(cc2)C(C)(C)C)c3nccs3)c4cnccn4)C(=O)O |
SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)CC1(CC(C(N1C(=O)c2ccc(cc2)C(C)(C)C)c3nccs3)c4cnccn4)C(=O)O |