種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | n1cccc2nc(OC)n(c12)c4ccc(Nc3ncc(cc3)C)cc4 |
InChI | InChI | 1.03 | InChI=1S/C19H17N5O/c1-13-5-10-17(21-12-13)22-14-6-8-15(9-7-14)24-18-16(4-3-11-20-18)23-19(24)25-2/h3-12H,1-2H3,(H,21,22) |
InChIKey | InChI | 1.03 | ZAIBUTICQXDSIC-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | COc1nc2cccnc2n1c3ccc(Nc4ccc(C)cn4)cc3 |
SMILES | CACTVS | 3.385 | COc1nc2cccnc2n1c3ccc(Nc4ccc(C)cn4)cc3 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | Cc1ccc(nc1)Nc2ccc(cc2)n3c4c(cccn4)nc3OC |
SMILES | OpenEye OEToolkits | 1.9.2 | Cc1ccc(nc1)Nc2ccc(cc2)n3c4c(cccn4)nc3OC |