種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=S(=O)(Nc1ccc(c(C)c1)c1cc2c(NC(=O)n3nc(C)nc23)cc1Cl)c1ncc[NH]1 |
InChI | InChI | 1.03 | InChI=1S/C20H16ClN7O3S/c1-10-7-12(27-32(30,31)19-22-5-6-23-19)3-4-13(10)14-8-15-17(9-16(14)21)25-20(29)28-18(15)24-11(2)26-28/h3-9,27H,1-2H3,(H,22,23)(H,25,29) |
InChIKey | InChI | 1.03 | MJDFVGVHKKUOFT-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Cc1nn2C(=O)Nc3cc(Cl)c(cc3c2n1)c4ccc(N[S](=O)(=O)c5[nH]ccn5)cc4C |
SMILES | CACTVS | 3.385 | Cc1nn2C(=O)Nc3cc(Cl)c(cc3c2n1)c4ccc(N[S](=O)(=O)c5[nH]ccn5)cc4C |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1cc(ccc1c2cc-3c(cc2Cl)NC(=O)n4c3nc(n4)C)NS(=O)(=O)c5[nH]ccn5 |
SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cc(ccc1c2cc-3c(cc2Cl)NC(=O)n4c3nc(n4)C)NS(=O)(=O)c5[nH]ccn5 |