Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | Brc1c(csc1)CC(NC3=NC(C)(C)Cc2cc(Cl)ccc23)C(=O)O |
InChI | InChI | 1.03 | InChI=1S/C18H18BrClN2O2S/c1-18(2)7-10-5-12(20)3-4-13(10)16(22-18)21-15(17(23)24)6-11-8-25-9-14(11)19/h3-5,8-9,15H,6-7H2,1-2H3,(H,21,22)(H,23,24)/t15-/m0/s1 |
InChIKey | InChI | 1.03 | LZMNPXMCRBRYAN-HNNXBMFYSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | CC1(C)Cc2cc(Cl)ccc2C(=N1)N[C@@H](Cc3cscc3Br)C(O)=O |
SMILES | CACTVS | 3.370 | CC1(C)Cc2cc(Cl)ccc2C(=N1)N[CH](Cc3cscc3Br)C(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC1(Cc2cc(ccc2C(=N1)N[C@@H](Cc3cscc3Br)C(=O)O)Cl)C |
SMILES | OpenEye OEToolkits | 1.7.6 | CC1(Cc2cc(ccc2C(=N1)NC(Cc3cscc3Br)C(=O)O)Cl)C |