種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | Brc4cccc(c1nc3ncn[n+]3c(c1)NCc2ccncc2)c4 |
SMILES_CANONICAL | CACTVS | 3.341 | Brc1cccc(c1)c2cc(NCc3ccncc3)[n+]4[nH]cnc4n2 |
SMILES | CACTVS | 3.341 | Brc1cccc(c1)c2cc(NCc3ccncc3)[n+]4[nH]cnc4n2 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc(cc(c1)Br)c2cc([n+]3c(n2)nc[nH]3)NCc4ccncc4 |
SMILES | OpenEye OEToolkits | 1.5.0 | c1cc(cc(c1)Br)c2cc([n+]3c(n2)nc[nH]3)NCc4ccncc4 |
InChI | InChI | 1.03 | InChI=1S/C17H13BrN6/c18-14-3-1-2-13(8-14)15-9-16(24-17(23-15)21-11-22-24)20-10-12-4-6-19-7-5-12/h1-9,11H,10H2,(H,20,21,22,23)/p+1 |
InChIKey | InChI | 1.03 | YWBFPKPWMSWWEA-UHFFFAOYSA-O |