Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | C(B(O)O)(Cn2cc(c1cccc(c1)C(O)=O)nn2)NC(=O)Cc3sccc3 |
InChI | InChI | 1.03 | InChI=1S/C17H17BN4O5S/c23-16(8-13-5-2-6-28-13)19-15(18(26)27)10-22-9-14(20-21-22)11-3-1-4-12(7-11)17(24)25/h1-7,9,15,26-27H,8,10H2,(H,19,23)(H,24,25)/t15-/m0/s1 |
InChIKey | InChI | 1.03 | WHXOLIBPKXZPTN-HNNXBMFYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | OB(O)[C@H](Cn1cc(nn1)c2cccc(c2)C(O)=O)NC(=O)Cc3sccc3 |
SMILES | CACTVS | 3.385 | OB(O)[CH](Cn1cc(nn1)c2cccc(c2)C(O)=O)NC(=O)Cc3sccc3 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | B([C@H](Cn1cc(nn1)c2cccc(c2)C(=O)O)NC(=O)Cc3cccs3)(O)O |
SMILES | OpenEye OEToolkits | 2.0.6 | B(C(Cn1cc(nn1)c2cccc(c2)C(=O)O)NC(=O)Cc3cccs3)(O)O |