種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | N2(CC(Oc1ccc(OC)cc1)C2)c4ncnc3c4c(CC(C)C)nn3C |
InChI | InChI | 1.03 | InChI=1S/C20H25N5O2/c1-13(2)9-17-18-19(24(3)23-17)21-12-22-20(18)25-10-16(11-25)27-15-7-5-14(26-4)6-8-15/h5-8,12-13,16H,9-11H2,1-4H3 |
InChIKey | InChI | 1.03 | DGEVGQKNMPFAGC-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc(OC2CN(C2)c3ncnc4n(C)nc(CC(C)C)c34)cc1 |
SMILES | CACTVS | 3.385 | COc1ccc(OC2CN(C2)c3ncnc4n(C)nc(CC(C)C)c34)cc1 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(C)Cc1c2c(ncnc2N3CC(C3)Oc4ccc(cc4)OC)n(n1)C |
SMILES | OpenEye OEToolkits | 2.0.6 | CC(C)Cc1c2c(ncnc2N3CC(C3)Oc4ccc(cc4)OC)n(n1)C |