Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=C(O)CC3OB(O)c2cc(Oc1nccnc1)c(c(c23)C)C |
InChI | InChI | 1.03 | InChI=1S/C15H15BN2O5/c1-8-9(2)15-10(16(21)23-12(15)6-14(19)20)5-11(8)22-13-7-17-3-4-18-13/h3-5,7,12,21H,6H2,1-2H3,(H,19,20)/t12-/m1/s1 |
InChIKey | InChI | 1.03 | MTHDAYXINWUJNY-GFCCVEGCSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Cc1c(C)c2[C@@H](CC(O)=O)OB(O)c2cc1Oc3cnccn3 |
SMILES | CACTVS | 3.385 | Cc1c(C)c2[CH](CC(O)=O)OB(O)c2cc1Oc3cnccn3 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | B1(c2cc(c(c(c2[C@H](O1)CC(=O)O)C)C)Oc3cnccn3)O |
SMILES | OpenEye OEToolkits | 1.9.2 | B1(c2cc(c(c(c2C(O1)CC(=O)O)C)C)Oc3cnccn3)O |