種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | c2(cc1c(n(CC(SC)N(O)C=O)nn1)cc2)C#Cc4ccc(Cn3ccnc3CO)cc4 |
InChI | InChI | 1.03 | InChI=1S/C23H22N6O3S/c1-33-23(29(32)16-31)14-28-21-9-8-18(12-20(21)25-26-28)5-2-17-3-6-19(7-4-17)13-27-11-10-24-22(27)15-30/h3-4,6-12,16,23,30,32H,13-15H2,1H3/t23-/m0/s1 |
InChIKey | InChI | 1.03 | PDKPBTURFVUWEE-QHCPKHFHSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CS[C@@H](Cn1nnc2cc(ccc12)C#Cc3ccc(Cn4ccnc4CO)cc3)N(O)C=O |
SMILES | CACTVS | 3.385 | CS[CH](Cn1nnc2cc(ccc12)C#Cc3ccc(Cn4ccnc4CO)cc3)N(O)C=O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CS[C@@H](Cn1c2ccc(cc2nn1)C#Cc3ccc(cc3)Cn4ccnc4CO)N(C=O)O |
SMILES | OpenEye OEToolkits | 2.0.7 | CSC(Cn1c2ccc(cc2nn1)C#Cc3ccc(cc3)Cn4ccnc4CO)N(C=O)O |