Type | Program | Version | Descriptor |
InChI | InChI | 1.03 | InChI=1S/C28H30N4O6S/c1-17-9-10-19(22(14-27(33)34)20-12-23-28(25(13-20)37-4)31(3)30-29-23)11-21(17)16-32-15-18(2)38-24-7-5-6-8-26(24)39(32,35)36/h5-13,18,22H,14-16H2,1-4H3,(H,33,34)/t18-,22+/m1/s1 |
InChIKey | InChI | 1.03 | ZDNGJXBUEQNFBQ-GCJKJVERSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | COc1cc(cc2nnn(C)c12)[C@@H](CC(O)=O)c3ccc(C)c(CN4C[C@@H](C)Oc5ccccc5[S]4(=O)=O)c3 |
SMILES | CACTVS | 3.385 | COc1cc(cc2nnn(C)c12)[CH](CC(O)=O)c3ccc(C)c(CN4C[CH](C)Oc5ccccc5[S]4(=O)=O)c3 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cc1ccc(cc1CN2C[C@H](Oc3ccccc3S2(=O)=O)C)[C@H](CC(=O)O)c4cc5c(c(c4)OC)n(nn5)C |
SMILES | OpenEye OEToolkits | 1.7.6 | Cc1ccc(cc1CN2CC(Oc3ccccc3S2(=O)=O)C)C(CC(=O)O)c4cc5c(c(c4)OC)n(nn5)C |