種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | n2c(n1c(c(S(=O)(=O)C)nc1)c(c2)c3cnc(cc3)C4CC4)NCc6c(F)ccc5c6CCO5 |
InChI | InChI | 1.03 | InChI=1S/C24H22FN5O3S/c1-34(31,32)23-22-17(15-4-6-20(26-10-15)14-2-3-14)11-27-24(30(22)13-29-23)28-12-18-16-8-9-33-21(16)7-5-19(18)25/h4-7,10-11,13-14H,2-3,8-9,12H2,1H3,(H,27,28) |
InChIKey | InChI | 1.03 | BMLWIABJRSYZDK-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[S](=O)(=O)c1ncn2c(NCc3c(F)ccc4OCCc34)ncc(c5ccc(nc5)C6CC6)c12 |
SMILES | CACTVS | 3.385 | C[S](=O)(=O)c1ncn2c(NCc3c(F)ccc4OCCc34)ncc(c5ccc(nc5)C6CC6)c12 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CS(=O)(=O)c1c2c(cnc(n2cn1)NCc3c(ccc4c3CCO4)F)c5ccc(nc5)C6CC6 |
SMILES | OpenEye OEToolkits | 2.0.7 | CS(=O)(=O)c1c2c(cnc(n2cn1)NCc3c(ccc4c3CCO4)F)c5ccc(nc5)C6CC6 |