種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | c32c(c1ccc(C#N)cc1)cccc2cc(c(c3)OC(C)C)C(=O)N |
InChI | InChI | 1.03 | InChI=1S/C21H18N2O2/c1-13(2)25-20-11-18-16(10-19(20)21(23)24)4-3-5-17(18)15-8-6-14(12-22)7-9-15/h3-11,13H,1-2H3,(H2,23,24) |
InChIKey | InChI | 1.03 | IDCYKLUUMJIGRR-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC(C)Oc1cc2c(cccc2c3ccc(cc3)C#N)cc1C(N)=O |
SMILES | CACTVS | 3.385 | CC(C)Oc1cc2c(cccc2c3ccc(cc3)C#N)cc1C(N)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(C)Oc1cc2c(cccc2c3ccc(cc3)C#N)cc1C(=O)N |
SMILES | OpenEye OEToolkits | 2.0.6 | CC(C)Oc1cc2c(cccc2c3ccc(cc3)C#N)cc1C(=O)N |