Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=C2N(CCOc1ccc(OC)c(OC)c1)CCC3N(C2CCC3)S(=O)(=O)c5ccc4c(SC(=O)N4)c5 |
InChI | InChI | 1.03 | InChI=1S/C25H29N3O7S2/c1-33-21-9-6-17(14-22(21)34-2)35-13-12-27-11-10-16-4-3-5-20(24(27)29)28(16)37(31,32)18-7-8-19-23(15-18)36-25(30)26-19/h6-9,14-16,20H,3-5,10-13H2,1-2H3,(H,26,30)/t16-,20+/m1/s1 |
InChIKey | InChI | 1.03 | ZRLORMGNOHTVCB-UZLBHIALSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | COc1ccc(OCCN2CC[C@H]3CCC[C@H](N3[S](=O)(=O)c4ccc5NC(=O)Sc5c4)C2=O)cc1OC |
SMILES | CACTVS | 3.370 | COc1ccc(OCCN2CC[CH]3CCC[CH](N3[S](=O)(=O)c4ccc5NC(=O)Sc5c4)C2=O)cc1OC |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | COc1ccc(cc1OC)OCCN2CC[C@H]3CCC[C@@H](C2=O)[N@@]3S(=O)(=O)c4ccc5c(c4)SC(=O)N5 |
SMILES | OpenEye OEToolkits | 1.7.6 | COc1ccc(cc1OC)OCCN2CCC3CCCC(C2=O)N3S(=O)(=O)c4ccc5c(c4)SC(=O)N5 |