種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C1N=C(SC1CC(=O)Nc2cc(ccc2)C(F)(F)F)N/N=C/c3ccccc3O |
InChI | InChI | 1.03 | InChI=1S/C19H15F3N4O3S/c20-19(21,22)12-5-3-6-13(8-12)24-16(28)9-15-17(29)25-18(30-15)26-23-10-11-4-1-2-7-14(11)27/h1-8,10,15,27H,9H2,(H,24,28)(H,25,26,29)/b23-10+/t15-/m0/s1 |
InChIKey | InChI | 1.03 | OBVIGUGYWMTZGZ-MQEPLNOPSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | Oc1ccccc1/C=N/NC2=NC(=O)[C@H](CC(=O)Nc3cccc(c3)C(F)(F)F)S2 |
SMILES | CACTVS | 3.370 | Oc1ccccc1C=NNC2=NC(=O)[CH](CC(=O)Nc3cccc(c3)C(F)(F)F)S2 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1ccc(c(c1)/C=N/NC2=NC(=O)[C@@H](S2)CC(=O)Nc3cccc(c3)C(F)(F)F)O |
SMILES | OpenEye OEToolkits | 1.7.6 | c1ccc(c(c1)C=NNC2=NC(=O)C(S2)CC(=O)Nc3cccc(c3)C(F)(F)F)O |