Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | Clc5sc(c1onc(c1)CC(C(=O)N2CCC(OC)CC2)NS(=O)(=O)c4cccc(N3C(=O)COCC3)c4CC)cc5 |
InChI | InChI | 1.03 | InChI=1S/C28H33ClN4O7S2/c1-3-20-22(33-13-14-39-17-27(33)34)5-4-6-25(20)42(36,37)31-21(28(35)32-11-9-19(38-2)10-12-32)15-18-16-23(40-30-18)24-7-8-26(29)41-24/h4-8,16,19,21,31H,3,9-15,17H2,1-2H3/t21-/m0/s1 |
InChIKey | InChI | 1.03 | VOALXMVXTCHJGT-NRFANRHFSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CCc1c(cccc1[S](=O)(=O)N[C@@H](Cc2cc(on2)c3sc(Cl)cc3)C(=O)N4CC[C@H](CC4)OC)N5CCOCC5=O |
SMILES | CACTVS | 3.385 | CCc1c(cccc1[S](=O)(=O)N[CH](Cc2cc(on2)c3sc(Cl)cc3)C(=O)N4CC[CH](CC4)OC)N5CCOCC5=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CCc1c(cccc1S(=O)(=O)N[C@@H](Cc2cc(on2)c3ccc(s3)Cl)C(=O)N4CCC(CC4)OC)N5CCOCC5=O |
SMILES | OpenEye OEToolkits | 1.9.2 | CCc1c(cccc1S(=O)(=O)NC(Cc2cc(on2)c3ccc(s3)Cl)C(=O)N4CCC(CC4)OC)N5CCOCC5=O |