Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | Clc1ccc(cc1)C2=C(CC(C)(C)CC2)CN7CCN(c3ccc(cc3)C(=O)NS(=O)(=O)c4ccc(c(c4)S(=O)(=O)C(F)(F)F)NC(CCN5CCOCC5)CSc6ccccc6)CC7 |
InChI | InChI | 1.03 | InChI=1S/C47H55ClF3N5O6S3/c1-46(2)20-18-42(34-8-12-37(48)13-9-34)36(31-46)32-55-22-24-56(25-23-55)39-14-10-35(11-15-39)45(57)53-65(60,61)41-16-17-43(44(30-41)64(58,59)47(49,50)51)52-38(19-21-54-26-28-62-29-27-54)33-63-40-6-4-3-5-7-40/h3-17,30,38,52H,18-29,31-33H2,1-2H3,(H,53,57)/t38-/m1/s1 |
InChIKey | InChI | 1.03 | JLYAXFNOILIKPP-KXQOOQHDSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC1(C)CCC(=C(CN2CCN(CC2)c3ccc(cc3)C(=O)N[S](=O)(=O)c4ccc(N[C@H](CCN5CCOCC5)CSc6ccccc6)c(c4)[S](=O)(=O)C(F)(F)F)C1)c7ccc(Cl)cc7 |
SMILES | CACTVS | 3.385 | CC1(C)CCC(=C(CN2CCN(CC2)c3ccc(cc3)C(=O)N[S](=O)(=O)c4ccc(N[CH](CCN5CCOCC5)CSc6ccccc6)c(c4)[S](=O)(=O)C(F)(F)F)C1)c7ccc(Cl)cc7 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC1(CCC(=C(C1)CN2CCN(CC2)c3ccc(cc3)C(=O)NS(=O)(=O)c4ccc(c(c4)S(=O)(=O)C(F)(F)F)N[C@H](CCN5CCOCC5)CSc6ccccc6)c7ccc(cc7)Cl)C |
SMILES | OpenEye OEToolkits | 1.7.6 | CC1(CCC(=C(C1)CN2CCN(CC2)c3ccc(cc3)C(=O)NS(=O)(=O)c4ccc(c(c4)S(=O)(=O)C(F)(F)F)NC(CCN5CCOCC5)CSc6ccccc6)c7ccc(cc7)Cl)C |