Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=NC(=O)C(NC(=O)c2ccc(C#CC#Cc1cc(N)ccc1)cc2)C(O)C |
SMILES_CANONICAL | CACTVS | 3.370 | C[C@@H](O)[C@H](NC(=O)c1ccc(cc1)C#CC#Cc2cccc(N)c2)C(=O)N=O |
SMILES | CACTVS | 3.370 | C[CH](O)[CH](NC(=O)c1ccc(cc1)C#CC#Cc2cccc(N)c2)C(=O)N=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | C[C@H]([C@@H](C(=O)N=O)NC(=O)c1ccc(cc1)C#CC#Cc2cccc(c2)N)O |
SMILES | OpenEye OEToolkits | 1.7.0 | CC(C(C(=O)N=O)NC(=O)c1ccc(cc1)C#CC#Cc2cccc(c2)N)O |
InChI | InChI | 1.03 | InChI=1S/C21H17N3O4/c1-14(25)19(21(27)24-28)23-20(26)17-11-9-15(10-12-17)5-2-3-6-16-7-4-8-18(22)13-16/h4,7-14,19,25H,22H2,1H3,(H,23,26)/t14-,19+/m1/s1 |
InChIKey | InChI | 1.03 | HOPLGMFTTVLMDZ-KUHUBIRLSA-N |