Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=C(Nc3ncc(Sc2cc(C(=O)N1CCN(C(=O)C)CC1)c(OC)cc2C)s3)c4ccc(cc4)CNC(C)C(C)(C)C |
SMILES_CANONICAL | CACTVS | 3.370 | COc1cc(C)c(Sc2sc(NC(=O)c3ccc(CN[C@@H](C)C(C)(C)C)cc3)nc2)cc1C(=O)N4CCN(CC4)C(C)=O |
SMILES | CACTVS | 3.370 | COc1cc(C)c(Sc2sc(NC(=O)c3ccc(CN[CH](C)C(C)(C)C)cc3)nc2)cc1C(=O)N4CCN(CC4)C(C)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | Cc1cc(c(cc1Sc2cnc(s2)NC(=O)c3ccc(cc3)CN[C@@H](C)C(C)(C)C)C(=O)N4CCN(CC4)C(=O)C)OC |
SMILES | OpenEye OEToolkits | 1.7.0 | Cc1cc(c(cc1Sc2cnc(s2)NC(=O)c3ccc(cc3)CNC(C)C(C)(C)C)C(=O)N4CCN(CC4)C(=O)C)OC |
InChI | InChI | 1.03 | InChI=1S/C32H41N5O4S2/c1-20-16-26(41-7)25(30(40)37-14-12-36(13-15-37)22(3)38)17-27(20)42-28-19-34-31(43-28)35-29(39)24-10-8-23(9-11-24)18-33-21(2)32(4,5)6/h8-11,16-17,19,21,33H,12-15,18H2,1-7H3,(H,34,35,39)/t21-/m0/s1 |
InChIKey | InChI | 1.03 | ZHXNIYGJAOPMSO-NRFANRHFSA-N |