Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | c2c(c1cc(NC(=O)C)nn1C(C)C)ccc(c2N4CC3CC3C4)N(C(c5c(cccc5Cl)F)=O)C |
InChI | InChI | 1.03 | InChI=1S/C27H29ClFN5O2/c1-15(2)34-23(12-25(31-34)30-16(3)35)17-8-9-22(24(11-17)33-13-18-10-19(18)14-33)32(4)27(36)26-20(28)6-5-7-21(26)29/h5-9,11-12,15,18-19H,10,13-14H2,1-4H3,(H,30,31,35)/t18-,19+ |
InChIKey | InChI | 1.03 | JGJWPIOGJPAGQE-KDURUIRLSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC(C)n1nc(NC(C)=O)cc1c2ccc(N(C)C(=O)c3c(F)cccc3Cl)c(c2)N4C[C@@H]5C[C@@H]5C4 |
SMILES | CACTVS | 3.385 | CC(C)n1nc(NC(C)=O)cc1c2ccc(N(C)C(=O)c3c(F)cccc3Cl)c(c2)N4C[CH]5C[CH]5C4 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CC(C)n1c(cc(n1)NC(=O)C)c2ccc(c(c2)N3C[C@H]4C[C@H]4C3)N(C)C(=O)c5c(cccc5Cl)F |
SMILES | OpenEye OEToolkits | 1.9.2 | CC(C)n1c(cc(n1)NC(=O)C)c2ccc(c(c2)N3CC4CC4C3)N(C)C(=O)c5c(cccc5Cl)F |