種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | Clc4ccc(SCC3CN(Cc2cnc1c2ncnc1N)CC3O)cc4 |
SMILES_CANONICAL | CACTVS | 3.370 | Nc1ncnc2c(CN3C[C@H](O)[C@@H](CSc4ccc(Cl)cc4)C3)c[nH]c12 |
SMILES | CACTVS | 3.370 | Nc1ncnc2c(CN3C[CH](O)[CH](CSc4ccc(Cl)cc4)C3)c[nH]c12 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | c1cc(ccc1SC[C@H]2C[N@](C[C@@H]2O)Cc3c[nH]c4c3ncnc4N)Cl |
SMILES | OpenEye OEToolkits | 1.7.0 | c1cc(ccc1SCC2CN(CC2O)Cc3c[nH]c4c3ncnc4N)Cl |
InChI | InChI | 1.03 | InChI=1S/C18H20ClN5OS/c19-13-1-3-14(4-2-13)26-9-12-7-24(8-15(12)25)6-11-5-21-17-16(11)22-10-23-18(17)20/h1-5,10,12,15,21,25H,6-9H2,(H2,20,22,23)/t12-,15+/m1/s1 |
InChIKey | InChI | 1.03 | MZZBHZOHYGEGEE-DOMZBBRYSA-N |