種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | C=4C(c3c(c(NC(c2cc1c(CCCC1)s2)=O)c(F)cc3)F)=NNC(C=4Nc5nn(C)c(c5)C)=O |
InChI | InChI | 1.03 | InChI=1S/C24H22F2N6O2S/c1-12-9-20(31-32(12)2)27-17-11-16(29-30-23(17)33)14-7-8-15(25)22(21(14)26)28-24(34)19-10-13-5-3-4-6-18(13)35-19/h7-11H,3-6H2,1-2H3,(H,28,34)(H,30,33)(H,27,29,31) |
InChIKey | InChI | 1.03 | ABEMEXKJBCGDPX-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Cn1nc(NC2=CC(=NNC2=O)c3ccc(F)c(NC(=O)c4sc5CCCCc5c4)c3F)cc1C |
SMILES | CACTVS | 3.385 | Cn1nc(NC2=CC(=NNC2=O)c3ccc(F)c(NC(=O)c4sc5CCCCc5c4)c3F)cc1C |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cc1cc(nn1C)NC2=CC(=NNC2=O)c3ccc(c(c3F)NC(=O)c4cc5c(s4)CCCC5)F |
SMILES | OpenEye OEToolkits | 2.0.6 | Cc1cc(nn1C)NC2=CC(=NNC2=O)c3ccc(c(c3F)NC(=O)c4cc5c(s4)CCCC5)F |