種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=S(=O)(c1c(cc(cc1C)C)C)NC(C)CNc2cccc3c2cnn3c4ccc(F)cc4 |
InChI | InChI | 1.03 | InChI=1S/C25H27FN4O2S/c1-16-12-17(2)25(18(3)13-16)33(31,32)29-19(4)14-27-23-6-5-7-24-22(23)15-28-30(24)21-10-8-20(26)9-11-21/h5-13,15,19,27,29H,14H2,1-4H3/t19-/m0/s1 |
InChIKey | InChI | 1.03 | NMWIJNGJMPMFQG-IBGZPJMESA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](CNc1cccc2n(ncc12)c3ccc(F)cc3)N[S](=O)(=O)c4c(C)cc(C)cc4C |
SMILES | CACTVS | 3.385 | C[CH](CNc1cccc2n(ncc12)c3ccc(F)cc3)N[S](=O)(=O)c4c(C)cc(C)cc4C |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cc1cc(c(c(c1)C)S(=O)(=O)N[C@@H](C)CNc2cccc3c2cnn3c4ccc(cc4)F)C |
SMILES | OpenEye OEToolkits | 1.7.6 | Cc1cc(c(c(c1)C)S(=O)(=O)NC(C)CNc2cccc3c2cnn3c4ccc(cc4)F)C |