Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=C(N6C(C)CN(C(=O)C5N(C(=O)C=3SC4=NC(c1ccc(Cl)cc1)(C(c2ccc(Cl)cc2)N4C=3C(C)C)C)C(CC)CC5)CC6)C |
InChI | InChI | 1.03 | InChI=1S/C36H43Cl2N5O3S/c1-7-28-16-17-29(33(45)40-18-19-41(23(5)44)22(4)20-40)42(28)34(46)31-30(21(2)3)43-32(24-8-12-26(37)13-9-24)36(6,39-35(43)47-31)25-10-14-27(38)15-11-25/h8-15,21-22,28-29,32H,7,16-20H2,1-6H3/t22-,28-,29+,32-,36+/m1/s1 |
InChIKey | InChI | 1.03 | NYMONQQQYOURJF-GTVZXTIFSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | CC[C@@H]1CC[C@H](N1C(=O)C2=C(C(C)C)N3[C@H](c4ccc(Cl)cc4)[C@@](C)(N=C3S2)c5ccc(Cl)cc5)C(=O)N6CCN([C@H](C)C6)C(C)=O |
SMILES | CACTVS | 3.370 | CC[CH]1CC[CH](N1C(=O)C2=C(C(C)C)N3[CH](c4ccc(Cl)cc4)[C](C)(N=C3S2)c5ccc(Cl)cc5)C(=O)N6CCN([CH](C)C6)C(C)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC[C@@H]1CC[C@H](N1C(=O)C2=C(N3[C@@H]([C@](N=C3S2)(C)c4ccc(cc4)Cl)c5ccc(cc5)Cl)C(C)C)C(=O)N6CCN([C@@H](C6)C)C(=O)C |
SMILES | OpenEye OEToolkits | 1.7.6 | CCC1CCC(N1C(=O)C2=C(N3C(C(N=C3S2)(C)c4ccc(cc4)Cl)c5ccc(cc5)Cl)C(C)C)C(=O)N6CCN(C(C6)C)C(=O)C |