Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | n5ccc1c(oc(c1Nc3cccc2nnc(c23)CCCO)c4ncccn4)c5 |
SMILES_CANONICAL | CACTVS | 3.370 | OCCCc1n[nH]c2cccc(Nc3c(oc4cnccc34)c5ncccn5)c12 |
SMILES | CACTVS | 3.370 | OCCCc1n[nH]c2cccc(Nc3c(oc4cnccc34)c5ncccn5)c12 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | c1cc2c(c(c1)Nc3c4ccncc4oc3c5ncccn5)c(n[nH]2)CCCO |
SMILES | OpenEye OEToolkits | 1.7.0 | c1cc2c(c(c1)Nc3c4ccncc4oc3c5ncccn5)c(n[nH]2)CCCO |
InChI | InChI | 1.03 | InChI=1S/C21H18N6O2/c28-11-2-6-16-18-14(4-1-5-15(18)26-27-16)25-19-13-7-10-22-12-17(13)29-20(19)21-23-8-3-9-24-21/h1,3-5,7-10,12,25,28H,2,6,11H2,(H,26,27) |
InChIKey | InChI | 1.03 | SYIQWALXOCKNEW-UHFFFAOYSA-N |