種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | n2c1c(cccc1)c(c3c2cccc3)NCCCNCCCNc4c6c(nc5c4cccc5)cccc6 |
SMILES_CANONICAL | CACTVS | 3.341 | C(CNCCCNc1c2ccccc2nc3ccccc13)CNc4c5ccccc5nc6ccccc46 |
SMILES | CACTVS | 3.341 | C(CNCCCNc1c2ccccc2nc3ccccc13)CNc4c5ccccc5nc6ccccc46 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1ccc2c(c1)c(c3ccccc3n2)NCCCNCCCNc4c5ccccc5nc6c4cccc6 |
SMILES | OpenEye OEToolkits | 1.5.0 | c1ccc2c(c1)c(c3ccccc3n2)NCCCNCCCNc4c5ccccc5nc6c4cccc6 |
InChI | InChI | 1.03 | InChI=1S/C32H31N5/c1-5-15-27-23(11-1)31(24-12-2-6-16-28(24)36-27)34-21-9-19-33-20-10-22-35-32-25-13-3-7-17-29(25)37-30-18-8-4-14-26(30)32/h1-8,11-18,33H,9-10,19-22H2,(H,34,36)(H,35,37) |
InChIKey | InChI | 1.03 | WGBHBVVVCBOHMA-UHFFFAOYSA-N |