種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | C=[C@H]C(=O)NCc1ccc(cc1)n4c(c2oc3c(c2C)cc(C)cc3)c5c(n4)C(NN=C5N)=O |
InChI | InChI | 1.03 | InChI=1S/C25H22N6O3/c1-4-19(32)27-12-15-6-8-16(9-7-15)31-22(20-21(30-31)25(33)29-28-24(20)26)23-14(3)17-11-13(2)5-10-18(17)34-23/h4-11H,1,12H2,2-3H3,(H2,26,28)(H,27,32)(H,29,33) |
InChIKey | InChI | 1.03 | GXIHBWCRCZNSHX-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Cc1ccc2oc(c(C)c2c1)c3n(nc4C(=O)NN=C(N)c34)c5ccc(CNC(=O)C=C)cc5 |
SMILES | CACTVS | 3.385 | Cc1ccc2oc(c(C)c2c1)c3n(nc4C(=O)NN=C(N)c34)c5ccc(CNC(=O)C=C)cc5 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cc1ccc2c(c1)c(c(o2)c3c4c(nn3c5ccc(cc5)CNC(=O)C=C)C(=O)NN=C4N)C |
SMILES | OpenEye OEToolkits | 2.0.6 | Cc1ccc2c(c1)c(c(o2)c3c4c(nn3c5ccc(cc5)CNC(=O)C=C)C(=O)NN=C4N)C |