種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | c21c(c(cc(n1)N)C)ccc(c2)c3ccc(c(CN)c3)OCc4ccc(cc4)C#N |
InChI | InChI | 1.03 | InChI=1S/C25H22N4O/c1-16-10-25(28)29-23-12-20(6-8-22(16)23)19-7-9-24(21(11-19)14-27)30-15-18-4-2-17(13-26)3-5-18/h2-12H,14-15,27H2,1H3,(H2,28,29) |
InChIKey | InChI | 1.03 | PKODNLRUHCVLDH-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Cc1cc(N)nc2cc(ccc12)c3ccc(OCc4ccc(cc4)C#N)c(CN)c3 |
SMILES | CACTVS | 3.385 | Cc1cc(N)nc2cc(ccc12)c3ccc(OCc4ccc(cc4)C#N)c(CN)c3 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1cc(nc2c1ccc(c2)c3ccc(c(c3)CN)OCc4ccc(cc4)C#N)N |
SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cc(nc2c1ccc(c2)c3ccc(c(c3)CN)OCc4ccc(cc4)C#N)N |