Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | C2Cc1cc(CO)c(cc1NC2CNC(C)C)[N+]([O-])=O |
InChI | InChI | 1.03 | InChI=1S/C14H21N3O3/c1-9(2)15-7-12-4-3-10-5-11(8-18)14(17(19)20)6-13(10)16-12/h5-6,9,12,15-16,18H,3-4,7-8H2,1-2H3/t12-/m1/s1 |
InChIKey | InChI | 1.03 | XCGYUJZMCCFSRP-GFCCVEGCSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC(C)NC[C@H]1CCc2cc(CO)c(cc2N1)[N+]([O-])=O |
SMILES | CACTVS | 3.385 | CC(C)NC[CH]1CCc2cc(CO)c(cc2N1)[N+]([O-])=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CC(C)NC[C@H]1CCc2cc(c(cc2N1)[N+](=O)[O-])CO |
SMILES | OpenEye OEToolkits | 1.9.2 | CC(C)NCC1CCc2cc(c(cc2N1)[N+](=O)[O-])CO |