種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | C3Cc2c1c(N)nc(nc1sc2CC3)SCC(NCCN4CCOCC4)=O |
InChI | InChI | 1.03 | InChI=1S/C18H25N5O2S2/c19-16-15-12-3-1-2-4-13(12)27-17(15)22-18(21-16)26-11-14(24)20-5-6-23-7-9-25-10-8-23/h1-11H2,(H,20,24)(H2,19,21,22) |
InChIKey | InChI | 1.03 | CPHMUVOHJJACKB-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Nc1nc(SCC(=O)NCCN2CCOCC2)nc3sc4CCCCc4c13 |
SMILES | CACTVS | 3.385 | Nc1nc(SCC(=O)NCCN2CCOCC2)nc3sc4CCCCc4c13 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C1CCc2c(c3c(nc(nc3s2)SCC(=O)NCCN4CCOCC4)N)C1 |
SMILES | OpenEye OEToolkits | 2.0.7 | C1CCc2c(c3c(nc(nc3s2)SCC(=O)NCCN4CCOCC4)N)C1 |