Type | Program | Version | Descriptor |
SMILES | ACDLabs | 10.04 | n1c3c(c(nc1)NCC(O)CO)c(c(c2ccccc2)n3)c4ccccc4 |
SMILES_CANONICAL | CACTVS | 3.341 | OC[C@H](O)CNc1ncnc2[nH]c(c3ccccc3)c(c4ccccc4)c12 |
SMILES | CACTVS | 3.341 | OC[CH](O)CNc1ncnc2[nH]c(c3ccccc3)c(c4ccccc4)c12 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)c2c3c([nH]c2c4ccccc4)ncnc3NC[C@H](CO)O |
SMILES | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)c2c3c([nH]c2c4ccccc4)ncnc3NCC(CO)O |
InChI | InChI | 1.03 | InChI=1S/C21H20N4O2/c26-12-16(27)11-22-20-18-17(14-7-3-1-4-8-14)19(15-9-5-2-6-10-15)25-21(18)24-13-23-20/h1-10,13,16,26-27H,11-12H2,(H2,22,23,24,25)/t16-/m1/s1 |
InChIKey | InChI | 1.03 | TWEONIHFGKSPLC-MRXNPFEDSA-N |