種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | O(c1cc(cc(OC)c1OC)Nc2nccc(n2)Nc3ccc4c(c3)nnc4C)C |
SMILES_CANONICAL | CACTVS | 3.341 | COc1cc(Nc2nccc(Nc3ccc4c([nH]nc4C)c3)n2)cc(OC)c1OC |
SMILES | CACTVS | 3.341 | COc1cc(Nc2nccc(Nc3ccc4c([nH]nc4C)c3)n2)cc(OC)c1OC |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cc1c2ccc(cc2[nH]n1)Nc3ccnc(n3)Nc4cc(c(c(c4)OC)OC)OC |
SMILES | OpenEye OEToolkits | 1.5.0 | Cc1c2ccc(cc2[nH]n1)Nc3ccnc(n3)Nc4cc(c(c(c4)OC)OC)OC |
InChI | InChI | 1.03 | InChI=1S/C21H22N6O3/c1-12-15-6-5-13(9-16(15)27-26-12)23-19-7-8-22-21(25-19)24-14-10-17(28-2)20(30-4)18(11-14)29-3/h5-11H,1-4H3,(H,26,27)(H2,22,23,24,25) |
InChIKey | InChI | 1.03 | SQQAPOSROFWHIB-UHFFFAOYSA-N |