種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | c5(CCCOC)nc(c3c2CC(c1ccccc1)=Nc2ncc3)c(c4ccc(cc4)F)n5 |
InChI | InChI | 1.03 | InChI=1S/C26H23FN4O/c1-32-15-5-8-23-30-24(18-9-11-19(27)12-10-18)25(31-23)20-13-14-28-26-21(20)16-22(29-26)17-6-3-2-4-7-17/h2-4,6-7,9-14H,5,8,15-16H2,1H3,(H,30,31) |
InChIKey | InChI | 1.03 | BKRUSMUGNCVGIH-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | COCCCc1[nH]c(c2ccnc3N=C(Cc23)c4ccccc4)c(n1)c5ccc(F)cc5 |
SMILES | CACTVS | 3.385 | COCCCc1[nH]c(c2ccnc3N=C(Cc23)c4ccccc4)c(n1)c5ccc(F)cc5 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | COCCCc1[nH]c(c(n1)c2ccc(cc2)F)c3ccnc4c3CC(=N4)c5ccccc5 |
SMILES | OpenEye OEToolkits | 2.0.7 | COCCCc1[nH]c(c(n1)c2ccc(cc2)F)c3ccnc4c3CC(=N4)c5ccccc5 |