種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | O=C(NOC)c1cc(c(cc1)C)Nc2ncnn3c2c(c(c3)C(=O)NCC)C |
SMILES_CANONICAL | CACTVS | 3.341 | CCNC(=O)c1cn2ncnc(Nc3cc(ccc3C)C(=O)NOC)c2c1C |
SMILES | CACTVS | 3.341 | CCNC(=O)c1cn2ncnc(Nc3cc(ccc3C)C(=O)NOC)c2c1C |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCNC(=O)c1cn2c(c1C)c(ncn2)Nc3cc(ccc3C)C(=O)NOC |
SMILES | OpenEye OEToolkits | 1.5.0 | CCNC(=O)c1cn2c(c1C)c(ncn2)Nc3cc(ccc3C)C(=O)NOC |
InChI | InChI | 1.03 | InChI=1S/C19H22N6O3/c1-5-20-19(27)14-9-25-16(12(14)3)17(21-10-22-25)23-15-8-13(7-6-11(15)2)18(26)24-28-4/h6-10H,5H2,1-4H3,(H,20,27)(H,24,26)(H,21,22,23) |
InChIKey | InChI | 1.03 | ZZTMFGIGOADCFX-UHFFFAOYSA-N |