種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | Clc1ncc(cc1NS(C)(=O)=O)c1cc2c(NC(C)c3ccccc3)ncnc2cc1 |
InChI | InChI | 1.06 | InChI=1S/C22H20ClN5O2S/c1-14(15-6-4-3-5-7-15)27-22-18-10-16(8-9-19(18)25-13-26-22)17-11-20(21(23)24-12-17)28-31(2,29)30/h3-14,28H,1-2H3,(H,25,26,27)/t14-/m1/s1 |
InChIKey | InChI | 1.06 | LPJIZDSOUGHTNB-CQSZACIVSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](Nc1ncnc2ccc(cc12)c3cnc(Cl)c(N[S](C)(=O)=O)c3)c4ccccc4 |
SMILES | CACTVS | 3.385 | C[CH](Nc1ncnc2ccc(cc12)c3cnc(Cl)c(N[S](C)(=O)=O)c3)c4ccccc4 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H](c1ccccc1)Nc2c3cc(ccc3ncn2)c4cc(c(nc4)Cl)NS(=O)(=O)C |
SMILES | OpenEye OEToolkits | 2.0.7 | CC(c1ccccc1)Nc2c3cc(ccc3ncn2)c4cc(c(nc4)Cl)NS(=O)(=O)C |