種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C(c1cc(ccc1F)O)Nc4cccc(c3c(c2cc(NC(C)=O)ncc2)nc(n3)SC)c4 |
InChI | InChI | 1.03 | InChI=1S/C24H20FN5O3S/c1-13(31)27-20-11-15(8-9-26-20)22-21(29-24(30-22)34-2)14-4-3-5-16(10-14)28-23(33)18-12-17(32)6-7-19(18)25/h3-12,32H,1-2H3,(H,28,33)(H,29,30)(H,26,27,31) |
InChIKey | InChI | 1.03 | UEOPDLSNUIJOSR-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CSc1[nH]c(c2ccnc(NC(C)=O)c2)c(n1)c3cccc(NC(=O)c4cc(O)ccc4F)c3 |
SMILES | CACTVS | 3.385 | CSc1[nH]c(c2ccnc(NC(C)=O)c2)c(n1)c3cccc(NC(=O)c4cc(O)ccc4F)c3 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(=O)Nc1cc(ccn1)c2c(nc([nH]2)SC)c3cccc(c3)NC(=O)c4cc(ccc4F)O |
SMILES | OpenEye OEToolkits | 2.0.7 | CC(=O)Nc1cc(ccn1)c2c(nc([nH]2)SC)c3cccc(c3)NC(=O)c4cc(ccc4F)O |