種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | C1CC1c3c2cc(ccc2n(n3)C)c5c4c(NC(CC(N4)C)=O)ccc5 |
InChI | InChI | 1.03 | InChI=1S/C21H22N4O/c1-12-10-19(26)23-17-5-3-4-15(21(17)22-12)14-8-9-18-16(11-14)20(13-6-7-13)24-25(18)2/h3-5,8-9,11-13,22H,6-7,10H2,1-2H3,(H,23,26)/t12-/m1/s1 |
InChIKey | InChI | 1.03 | RUOHSEWJRWMCPQ-GFCCVEGCSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H]1CC(=O)Nc2cccc(c3ccc4n(C)nc(C5CC5)c4c3)c2N1 |
SMILES | CACTVS | 3.385 | C[CH]1CC(=O)Nc2cccc(c3ccc4n(C)nc(C5CC5)c4c3)c2N1 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | C[C@@H]1CC(=O)Nc2cccc(c2N1)c3ccc4c(c3)c(nn4C)C5CC5 |
SMILES | OpenEye OEToolkits | 2.0.4 | CC1CC(=O)Nc2cccc(c2N1)c3ccc4c(c3)c(nn4C)C5CC5 |