種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O(C)c1c(CNCCNC(=O)C)ccc(n1)OCc2c(c(ccc2)c3ccccc3)C |
InChI | InChI | 1.03 | InChI=1S/C25H29N3O3/c1-18-22(10-7-11-23(18)20-8-5-4-6-9-20)17-31-24-13-12-21(25(28-24)30-3)16-26-14-15-27-19(2)29/h4-13,26H,14-17H2,1-3H3,(H,27,29) |
InChIKey | InChI | 1.03 | JEDPSOYOYVELLZ-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | COc1nc(OCc2cccc(c2C)c3ccccc3)ccc1CNCCNC(C)=O |
SMILES | CACTVS | 3.385 | COc1nc(OCc2cccc(c2C)c3ccccc3)ccc1CNCCNC(C)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | Cc1c(cccc1c2ccccc2)COc3ccc(c(n3)OC)CNCCNC(=O)C |
SMILES | OpenEye OEToolkits | 2.0.4 | Cc1c(cccc1c2ccccc2)COc3ccc(c(n3)OC)CNCCNC(=O)C |