種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | C1CN(CCO1)CCCn5c6c(c(c2ccc(c(c2)C#Cc3ccc(c(c3)CNCc4ccccc4)OC)Cl)n5)CN(CC6)S(C)(=O)=O |
InChI | InChI | 1.03 | InChI=1S/C37H42ClN5O4S/c1-46-36-14-10-28(23-32(36)26-39-25-29-7-4-3-5-8-29)9-11-30-24-31(12-13-34(30)38)37-33-27-42(48(2,44)45)18-15-35(33)43(40-37)17-6-16-41-19-21-47-22-20-41/h3-5,7-8,10,12-14,23-24,39H,6,15-22,25-27H2,1-2H3 |
InChIKey | InChI | 1.03 | XDJYRFZPTINNSF-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc(cc1CNCc2ccccc2)C#Cc3cc(ccc3Cl)c4nn(CCCN5CCOCC5)c6CCN(Cc46)[S](C)(=O)=O |
SMILES | CACTVS | 3.385 | COc1ccc(cc1CNCc2ccccc2)C#Cc3cc(ccc3Cl)c4nn(CCCN5CCOCC5)c6CCN(Cc46)[S](C)(=O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | COc1ccc(cc1CNCc2ccccc2)C#Cc3cc(ccc3Cl)c4c5c(n(n4)CCCN6CCOCC6)CCN(C5)S(=O)(=O)C |
SMILES | OpenEye OEToolkits | 2.0.6 | COc1ccc(cc1CNCc2ccccc2)C#Cc3cc(ccc3Cl)c4c5c(n(n4)CCCN6CCOCC6)CCN(C5)S(=O)(=O)C |