Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | Oc1ccc(cc1O)CC3c2c(cc(O)c(O)c2)CCN3 |
InChI | InChI | 1.03 | InChI=1S/C16H17NO4/c18-13-2-1-9(6-14(13)19)5-12-11-8-16(21)15(20)7-10(11)3-4-17-12/h1-2,6-8,12,17-21H,3-5H2/t12-/m0/s1 |
InChIKey | InChI | 1.03 | ABXZOXDTHTTZJW-LBPRGKRZSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Oc1ccc(C[C@@H]2NCCc3cc(O)c(O)cc23)cc1O |
SMILES | CACTVS | 3.385 | Oc1ccc(C[CH]2NCCc3cc(O)c(O)cc23)cc1O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1cc(c(cc1C[C@H]2c3cc(c(cc3CCN2)O)O)O)O |
SMILES | OpenEye OEToolkits | 1.9.2 | c1cc(c(cc1CC2c3cc(c(cc3CCN2)O)O)O)O |