Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | Brc1ccc(cc1)C(CC(=O)O)NC(=O)c1ccnc2c1cnn2C |
InChI | InChI | 1.06 | InChI=1S/C17H15BrN4O3/c1-22-16-13(9-20-22)12(6-7-19-16)17(25)21-14(8-15(23)24)10-2-4-11(18)5-3-10/h2-7,9,14H,8H2,1H3,(H,21,25)(H,23,24)/t14-/m1/s1 |
InChIKey | InChI | 1.06 | HNXRGQKHEKNAON-CQSZACIVSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Cn1ncc2c(ccnc12)C(=O)N[C@@H](CC(O)=O)c3ccc(Br)cc3 |
SMILES | CACTVS | 3.385 | Cn1ncc2c(ccnc12)C(=O)N[CH](CC(O)=O)c3ccc(Br)cc3 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cn1c2c(cn1)c(ccn2)C(=O)N[C@@H](CC(=O)O)c3ccc(cc3)Br |
SMILES | OpenEye OEToolkits | 2.0.7 | Cn1c2c(cn1)c(ccn2)C(=O)NC(CC(=O)O)c3ccc(cc3)Br |