種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | n4c5c(c1c(ncn1C3CCN(Cc2ccccc2)CC3)c4)ccn5 |
InChI | InChI | 1.03 | InChI=1S/C20H21N5/c1-2-4-15(5-3-1)13-24-10-7-16(8-11-24)25-14-23-18-12-22-20-17(19(18)25)6-9-21-20/h1-6,9,12,14,16H,7-8,10-11,13H2,(H,21,22) |
InChIKey | InChI | 1.03 | WKWXJWGOAKGEEM-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | C1CN(CCC1n2cnc3cnc4[nH]ccc4c23)Cc5ccccc5 |
SMILES | CACTVS | 3.370 | C1CN(CCC1n2cnc3cnc4[nH]ccc4c23)Cc5ccccc5 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1ccc(cc1)CN2CCC(CC2)n3cnc4c3c5cc[nH]c5nc4 |
SMILES | OpenEye OEToolkits | 1.7.6 | c1ccc(cc1)CN2CCC(CC2)n3cnc4c3c5cc[nH]c5nc4 |