種別 | プログラム | バージョン | 表記 |
InChI | InChI | 1.03 | InChI=1S/C31H28N4O5/c1-6-7-30-35-24-11-8-19(14-23(24)31(2,3)40-30)34-29(36)17-26-28(38-5)16-21(18-33-26)39-27-12-13-32-25-15-20(37-4)9-10-22(25)27/h8-16,18H,17H2,1-5H3,(H,34,36) |
InChIKey | InChI | 1.03 | RBASQIFWXZMGHR-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc2c(Oc3cnc(CC(=O)Nc4ccc5N=C(OC(C)(C)c5c4)C#CC)c(OC)c3)ccnc2c1 |
SMILES | CACTVS | 3.385 | COc1ccc2c(Oc3cnc(CC(=O)Nc4ccc5N=C(OC(C)(C)c5c4)C#CC)c(OC)c3)ccnc2c1 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC#CC1=Nc2ccc(cc2C(O1)(C)C)NC(=O)Cc3c(cc(cn3)Oc4ccnc5c4ccc(c5)OC)OC |
SMILES | OpenEye OEToolkits | 2.0.7 | CC#CC1=Nc2ccc(cc2C(O1)(C)C)NC(=O)Cc3c(cc(cn3)Oc4ccnc5c4ccc(c5)OC)OC |