種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O(c3c(ccc(OCC#Cc1cc2c(cc1)ccnc2)c3)C[NH+]4CC[NH2+]CC4)C |
InChI | InChI | 1.03 | InChI=1S/C24H25N3O2/c1-28-24-16-23(7-6-21(24)18-27-12-10-25-11-13-27)29-14-2-3-19-4-5-20-8-9-26-17-22(20)15-19/h4-9,15-17,25H,10-14,18H2,1H3/p+2 |
InChIKey | InChI | 1.03 | SSBLXEABMBMHKV-UHFFFAOYSA-P |
SMILES_CANONICAL | CACTVS | 3.385 | COc1cc(OCC#Cc2ccc3ccncc3c2)ccc1C[NH+]4CC[NH2+]CC4 |
SMILES | CACTVS | 3.385 | COc1cc(OCC#Cc2ccc3ccncc3c2)ccc1C[NH+]4CC[NH2+]CC4 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | COc1cc(ccc1C[NH+]2CC[NH2+]CC2)OCC#Cc3ccc4ccncc4c3 |
SMILES | OpenEye OEToolkits | 1.7.6 | COc1cc(ccc1C[NH+]2CC[NH2+]CC2)OCC#Cc3ccc4ccncc4c3 |