種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | CCNC(=O)c1ccc(nc1)Nc1cc(nc2C=NC(=O)c12)c1c(F)cccc1Cl |
InChI | InChI | 1.03 | InChI=1S/C21H15ClFN5O2/c1-2-24-20(29)11-6-7-17(25-9-11)28-15-8-14(18-12(22)4-3-5-13(18)23)27-16-10-26-21(30)19(15)16/h3-10H,2H2,1H3,(H,24,29)(H,25,27,28) |
InChIKey | InChI | 1.03 | GRSCUMLWKVMZMN-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CCNC(=O)c1ccc(Nc2cc(nc3C=NC(=O)c23)c4c(F)cccc4Cl)nc1 |
SMILES | CACTVS | 3.385 | CCNC(=O)c1ccc(Nc2cc(nc3C=NC(=O)c23)c4c(F)cccc4Cl)nc1 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCNC(=O)c1ccc(nc1)Nc2cc(nc3c2C(=O)N=C3)c4c(cccc4Cl)F |
SMILES | OpenEye OEToolkits | 2.0.7 | CCNC(=O)c1ccc(nc1)Nc2cc(nc3c2C(=O)N=C3)c4c(cccc4Cl)F |