種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | CCC(=O)N1CCCC(CC1)Oc1nc(cn2nccc12)c1cn(C)nc1 |
InChI | InChI | 1.06 | InChI=1S/C19H24N6O2/c1-3-18(26)24-9-4-5-15(7-10-24)27-19-17-6-8-20-25(17)13-16(22-19)14-11-21-23(2)12-14/h6,8,11-13,15H,3-5,7,9-10H2,1-2H3/t15-/m1/s1 |
InChIKey | InChI | 1.06 | ZGDYATLTXZZPSE-OAHLLOKOSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CCC(=O)N1CCC[C@H](CC1)Oc2nc(cn3nccc23)c4cnn(C)c4 |
SMILES | CACTVS | 3.385 | CCC(=O)N1CCC[CH](CC1)Oc2nc(cn3nccc23)c4cnn(C)c4 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCC(=O)N1CCC[C@H](CC1)Oc2c3ccnn3cc(n2)c4cnn(c4)C |
SMILES | OpenEye OEToolkits | 2.0.7 | CCC(=O)N1CCCC(CC1)Oc2c3ccnn3cc(n2)c4cnn(c4)C |