種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | Clc1cccc(c1)CCCNCCc2nc(ncc2)n3ccnc3 |
InChI | InChI | 1.03 | InChI=1S/C18H20ClN5/c19-16-5-1-3-15(13-16)4-2-8-20-9-6-17-7-10-22-18(23-17)24-12-11-21-14-24/h1,3,5,7,10-14,20H,2,4,6,8-9H2 |
InChIKey | InChI | 1.03 | VPDCBONBBAYCIG-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Clc1cccc(CCCNCCc2ccnc(n2)n3ccnc3)c1 |
SMILES | CACTVS | 3.385 | Clc1cccc(CCCNCCc2ccnc(n2)n3ccnc3)c1 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1cc(cc(c1)Cl)CCCNCCc2ccnc(n2)n3ccnc3 |
SMILES | OpenEye OEToolkits | 1.7.6 | c1cc(cc(c1)Cl)CCCNCCc2ccnc(n2)n3ccnc3 |