種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | N#C\C=C\c1cc(cc(Cl)c1)Oc1ccc(OCCN2CCOCC2)cc1OCCN1C=CC(=O)NC1=O |
InChI | InChI | 1.03 | InChI=1S/C27H27ClN4O6/c28-21-16-20(2-1-6-29)17-23(18-21)38-24-4-3-22(36-14-10-31-8-12-35-13-9-31)19-25(24)37-15-11-32-7-5-26(33)30-27(32)34/h1-5,7,16-19H,8-15H2,(H,30,33,34)/b2-1+ |
InChIKey | InChI | 1.03 | DTELLJHPYARPQX-OWOJBTEDSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Clc1cc(Oc2ccc(OCCN3CCOCC3)cc2OCCN4C=CC(=O)NC4=O)cc(\C=C\C#N)c1 |
SMILES | CACTVS | 3.385 | Clc1cc(Oc2ccc(OCCN3CCOCC3)cc2OCCN4C=CC(=O)NC4=O)cc(C=CC#N)c1 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(c(cc1OCCN2CCOCC2)OCCN3C=CC(=O)NC3=O)Oc4cc(cc(c4)Cl)/C=C/C#N |
SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(c(cc1OCCN2CCOCC2)OCCN3C=CC(=O)NC3=O)Oc4cc(cc(c4)Cl)C=CC#N |