Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | C1(N(CCOC1)c5cc(C2(CC2)S(C)(=N)=O)nc(c4cccc3c4ccnc3)n5)C |
InChI | InChI | 1.03 | InChI=1S/C22H25N5O2S/c1-15-14-29-11-10-27(15)20-12-19(22(7-8-22)30(2,23)28)25-21(26-20)18-5-3-4-16-13-24-9-6-17(16)18/h3-6,9,12-13,15,23H,7-8,10-11,14H2,1-2H3/t15-,30-/m1/s1 |
InChIKey | InChI | 1.03 | QKKJIBZPNHULHG-DHMKHTPVSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H]1COCCN1c2cc(nc(n2)c3cccc4cnccc34)C5(CC5)[S@](C)(=N)=O |
SMILES | CACTVS | 3.385 | C[CH]1COCCN1c2cc(nc(n2)c3cccc4cnccc34)C5(CC5)[S](C)(=N)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H]1COCCN1c2cc(nc(n2)c3cccc4c3ccnc4)C5(CC5)[S@](=N)(=O)C |
SMILES | OpenEye OEToolkits | 2.0.7 | CC1COCCN1c2cc(nc(n2)c3cccc4c3ccnc4)C5(CC5)S(=N)(=O)C |