種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | O=S(=O)(c2cc1nc4n(c1cc2)CC(N)C(c3cc(F)c(F)cc3F)C4)C |
SMILES_CANONICAL | CACTVS | 3.341 | C[S](=O)(=O)c1ccc2n3C[C@H](N)[C@H](Cc3nc2c1)c4cc(F)c(F)cc4F |
SMILES | CACTVS | 3.341 | C[S](=O)(=O)c1ccc2n3C[CH](N)[CH](Cc3nc2c1)c4cc(F)c(F)cc4F |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CS(=O)(=O)c1ccc2c(c1)nc3n2C[C@@H]([C@H](C3)c4cc(c(cc4F)F)F)N |
SMILES | OpenEye OEToolkits | 1.5.0 | CS(=O)(=O)c1ccc2c(c1)nc3n2CC(C(C3)c4cc(c(cc4F)F)F)N |
InChI | InChI | 1.03 | InChI=1S/C18H16F3N3O2S/c1-27(25,26)9-2-3-17-16(4-9)23-18-6-11(15(22)8-24(17)18)10-5-13(20)14(21)7-12(10)19/h2-5,7,11,15H,6,8,22H2,1H3/t11-,15+/m1/s1 |
InChIKey | InChI | 1.03 | HJJAYSSCWGUPKO-ABAIWWIYSA-N |