種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | N#Cc1ncccc1CSc2nc(O)c(C#N)c3c2COCC3 |
InChI | InChI | 1.03 | InChI=1S/C16H12N4O2S/c17-6-12-11-3-5-22-8-13(11)16(20-15(12)21)23-9-10-2-1-4-19-14(10)7-18/h1-2,4H,3,5,8-9H2,(H,20,21) |
InChIKey | InChI | 1.03 | RMZOHPFYZBRDJW-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | Oc1nc(SCc2cccnc2C#N)c3COCCc3c1C#N |
SMILES | CACTVS | 3.370 | Oc1nc(SCc2cccnc2C#N)c3COCCc3c1C#N |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | c1cc(c(nc1)C#N)CSc2c3c(c(c(n2)O)C#N)CCOC3 |
SMILES | OpenEye OEToolkits | 1.7.2 | c1cc(c(nc1)C#N)CSc2c3c(c(c(n2)O)C#N)CCOC3 |