Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=C(O)c1cc(nn1CCN)c4ccnc(c2cc3ccccc3nc2)c4 |
SMILES_CANONICAL | CACTVS | 3.370 | NCCn1nc(cc1C(O)=O)c2ccnc(c2)c3cnc4ccccc4c3 |
SMILES | CACTVS | 3.370 | NCCn1nc(cc1C(O)=O)c2ccnc(c2)c3cnc4ccccc4c3 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | c1ccc2c(c1)cc(cn2)c3cc(ccn3)c4cc(n(n4)CCN)C(=O)O |
SMILES | OpenEye OEToolkits | 1.7.0 | c1ccc2c(c1)cc(cn2)c3cc(ccn3)c4cc(n(n4)CCN)C(=O)O |
InChI | InChI | 1.03 | InChI=1S/C20H17N5O2/c21-6-8-25-19(20(26)27)11-18(24-25)14-5-7-22-17(10-14)15-9-13-3-1-2-4-16(13)23-12-15/h1-5,7,9-12H,6,8,21H2,(H,26,27) |
InChIKey | InChI | 1.03 | IDPLDWUOSVSMNS-UHFFFAOYSA-N |