Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=C1N(C)C2CC2C1(O)C#Cc1cc(ccc1)n1nc(c2cccnc21)C(N)=O |
InChI | InChI | 1.03 | InChI=1S/C21H17N5O3/c1-25-16-11-15(16)21(29,20(25)28)8-7-12-4-2-5-13(10-12)26-19-14(6-3-9-23-19)17(24-26)18(22)27/h2-6,9-10,15-16,29H,11H2,1H3,(H2,22,27)/t15-,16+,21-/m0/s1 |
InChIKey | InChI | 1.03 | GMAWUPHGBKLOEK-MRUHUIDDSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CN1[C@@H]2C[C@@H]2[C@@](O)(C#Cc3cccc(c3)n4nc(C(N)=O)c5cccnc45)C1=O |
SMILES | CACTVS | 3.385 | CN1[CH]2C[CH]2[C](O)(C#Cc3cccc(c3)n4nc(C(N)=O)c5cccnc45)C1=O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN1[C@@H]2C[C@@H]2[C@](C1=O)(C#Cc3cccc(c3)n4c5c(cccn5)c(n4)C(=O)N)O |
SMILES | OpenEye OEToolkits | 2.0.7 | CN1C2CC2C(C1=O)(C#Cc3cccc(c3)n4c5c(cccn5)c(n4)C(=O)N)O |