種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | Brc3cc(c2c(cc1c(nc(nc1N)N)c2)C)c(OCC)cc3 |
InChI | InChI | 1.03 | InChI=1S/C17H17BrN4O/c1-3-23-15-5-4-10(18)7-12(15)11-8-14-13(6-9(11)2)16(19)22-17(20)21-14/h4-8H,3H2,1-2H3,(H4,19,20,21,22) |
InChIKey | InChI | 1.03 | YCEDXTDKSNASDG-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | CCOc1ccc(Br)cc1c2cc3nc(N)nc(N)c3cc2C |
SMILES | CACTVS | 3.370 | CCOc1ccc(Br)cc1c2cc3nc(N)nc(N)c3cc2C |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | CCOc1ccc(cc1c2cc3c(cc2C)c(nc(n3)N)N)Br |
SMILES | OpenEye OEToolkits | 1.7.2 | CCOc1ccc(cc1c2cc3c(cc2C)c(nc(n3)N)N)Br |