種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | n1c(nnn1c3cc(c(OCCCc2onc(c2)C)c(c3)C)C)C |
SMILES_CANONICAL | CACTVS | 3.341 | Cc1cc(CCCOc2c(C)cc(cc2C)n3nnc(C)n3)on1 |
SMILES | CACTVS | 3.341 | Cc1cc(CCCOc2c(C)cc(cc2C)n3nnc(C)n3)on1 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cc1cc(cc(c1OCCCc2cc(no2)C)C)n3nc(nn3)C |
SMILES | OpenEye OEToolkits | 1.5.0 | Cc1cc(cc(c1OCCCc2cc(no2)C)C)n3nc(nn3)C |
InChI | InChI | 1.03 | InChI=1S/C17H21N5O2/c1-11-8-15(22-19-14(4)18-21-22)9-12(2)17(11)23-7-5-6-16-10-13(3)20-24-16/h8-10H,5-7H2,1-4H3 |
InChIKey | InChI | 1.03 | DRCNRTRGWUYJBH-UHFFFAOYSA-N |