Type | Program | Version | Descriptor |
SMILES | ACDLabs | 10.04 | O=C(NCc2ccccc2Sc1ccccc1CO)c3cc(ccc3)n4nc5nc(nc(O)c5n4)N |
SMILES_CANONICAL | CACTVS | 3.341 | Nc1nc(O)c2nn(nc2n1)c3cccc(c3)C(=O)NCc4ccccc4Sc5ccccc5CO |
SMILES | CACTVS | 3.341 | Nc1nc(O)c2nn(nc2n1)c3cccc(c3)C(=O)NCc4ccccc4Sc5ccccc5CO |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1ccc(c(c1)CNC(=O)c2cccc(c2)n3nc4c(n3)nc(nc4O)N)Sc5ccccc5CO |
SMILES | OpenEye OEToolkits | 1.5.0 | c1ccc(c(c1)CNC(=O)c2cccc(c2)n3nc4c(n3)nc(nc4O)N)Sc5ccccc5CO |
InChI | InChI | 1.03 | InChI=1S/C25H21N7O3S/c26-25-28-22-21(24(35)29-25)30-32(31-22)18-9-5-8-15(12-18)23(34)27-13-16-6-1-3-10-19(16)36-20-11-4-2-7-17(20)14-33/h1-12,33H,13-14H2,(H,27,34)(H3,26,28,29,31,35) |
InChIKey | InChI | 1.03 | IXDQOBDHBWEZOH-UHFFFAOYSA-N |