Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O2c3c(C(c1cc(OC)c(c(c1)N(=O)=O)O)C(=C2N)C#N)c(CCC)nn3 |
InChI | InChI | 1.03 | InChI=1S/C17H17N5O5/c1-3-4-10-14-13(9(7-18)16(19)27-17(14)21-20-10)8-5-11(22(24)25)15(23)12(6-8)26-2/h5-6,13,23H,3-4,19H2,1-2H3,(H,20,21)/t13-/m0/s1 |
InChIKey | InChI | 1.03 | RWKXJNWNTFOJQN-ZDUSSCGKSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CCCc1n[nH]c2OC(=C(C#N)[C@H](c3cc(OC)c(O)c(c3)[N](=O)=O)c12)N |
SMILES | CACTVS | 3.385 | CCCc1n[nH]c2OC(=C(C#N)[CH](c3cc(OC)c(O)c(c3)[N](=O)=O)c12)N |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CCCc1c2c([nH]n1)OC(=C([C@@H]2c3cc(c(c(c3)OC)O)N(=O)=O)C#N)N |
SMILES | OpenEye OEToolkits | 2.0.6 | CCCc1c2c([nH]n1)OC(=C(C2c3cc(c(c(c3)OC)O)N(=O)=O)C#N)N |