Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | n3nc(c2cc1ccc(cc1n2)C(O)(CC)CC)c4sc(cc34)c5ccccc5 |
InChI | InChI | 1.03 | InChI=1S/C24H23N3OS/c1-3-24(28,4-2)17-11-10-16-12-19(25-18(16)13-17)22-23-20(26-27-22)14-21(29-23)15-8-6-5-7-9-15/h5-14,25,28H,3-4H2,1-2H3,(H,26,27) |
InChIKey | InChI | 1.03 | YBKODNZGBUDZRA-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | CCC(O)(CC)c1ccc2cc([nH]c2c1)c3[nH]nc4cc(sc34)c5ccccc5 |
SMILES | CACTVS | 3.370 | CCC(O)(CC)c1ccc2cc([nH]c2c1)c3[nH]nc4cc(sc34)c5ccccc5 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCC(CC)(c1ccc2cc([nH]c2c1)c3c4c(cc(s4)c5ccccc5)n[nH]3)O |
SMILES | OpenEye OEToolkits | 1.7.6 | CCC(CC)(c1ccc2cc([nH]c2c1)c3c4c(cc(s4)c5ccccc5)n[nH]3)O |