種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | n3(c(c(c2cc1c(ncnc1)n2)cn3)O)c5cc(CNC(Nc4ccccc4)=O)ccc5 |
InChI | InChI | 1.03 | InChI=1S/C23H19N7O2/c31-22-19(20-10-16-12-24-14-26-21(16)29-20)13-27-30(22)18-8-4-5-15(9-18)11-25-23(32)28-17-6-2-1-3-7-17/h1-10,12-14,31H,11H2,(H,24,26,29)(H2,25,28,32) |
InChIKey | InChI | 1.03 | QBPBWCKGIYYDOU-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Oc1n(ncc1c2[nH]c3ncncc3c2)c4cccc(CNC(=O)Nc5ccccc5)c4 |
SMILES | CACTVS | 3.385 | Oc1n(ncc1c2[nH]c3ncncc3c2)c4cccc(CNC(=O)Nc5ccccc5)c4 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1ccc(cc1)NC(=O)NCc2cccc(c2)n3c(c(cn3)c4cc5cncnc5[nH]4)O |
SMILES | OpenEye OEToolkits | 1.7.6 | c1ccc(cc1)NC(=O)NCc2cccc(c2)n3c(c(cn3)c4cc5cncnc5[nH]4)O |