種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | Clc1cccc(Cl)c1c2nc(nnc2)NCc3nc4cc(OCC(=O)O)ccc4s3 |
InChI | InChI | 1.03 | InChI=1S/C19H13Cl2N5O3S/c20-11-2-1-3-12(21)18(11)14-7-23-26-19(25-14)22-8-16-24-13-6-10(29-9-17(27)28)4-5-15(13)30-16/h1-7H,8-9H2,(H,27,28)(H,22,25,26) |
InChIKey | InChI | 1.03 | VNZNZAJGDVEIIU-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | OC(=O)COc1ccc2sc(CNc3nncc(n3)c4c(Cl)cccc4Cl)nc2c1 |
SMILES | CACTVS | 3.370 | OC(=O)COc1ccc2sc(CNc3nncc(n3)c4c(Cl)cccc4Cl)nc2c1 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1cc(c(c(c1)Cl)c2cnnc(n2)NCc3nc4cc(ccc4s3)OCC(=O)O)Cl |
SMILES | OpenEye OEToolkits | 1.7.6 | c1cc(c(c(c1)Cl)c2cnnc(n2)NCc3nc4cc(ccc4s3)OCC(=O)O)Cl |