種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | CN(CCN(c1cc(c(cc1NC(\C=C)=O)Nc2nc(ccn2)c3cn(c4c3cccc4)C)OC)C)C |
InChI | InChI | 1.03 | InChI=1S/C28H33N7O2/c1-7-27(36)30-22-16-23(26(37-6)17-25(22)34(4)15-14-33(2)3)32-28-29-13-12-21(31-28)20-18-35(5)24-11-9-8-10-19(20)24/h7-13,16-18H,1,14-15H2,2-6H3,(H,30,36)(H,29,31,32) |
InChIKey | InChI | 1.03 | DUYJMQONPNNFPI-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc2nccc(n2)c3cn(C)c4ccccc34 |
SMILES | CACTVS | 3.385 | COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc2nccc(n2)c3cn(C)c4ccccc34 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | Cn1cc(c2c1cccc2)c3ccnc(n3)Nc4cc(c(cc4OC)N(C)CCN(C)C)NC(=O)C=C |
SMILES | OpenEye OEToolkits | 1.9.2 | Cn1cc(c2c1cccc2)c3ccnc(n3)Nc4cc(c(cc4OC)N(C)CCN(C)C)NC(=O)C=C |