種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=S(=O)(c2cc(C1=NC(=C(Cl)C(=O)N1)CC)c(OCCC)cc2)N3CCN(C)CC3 |
InChI | InChI | 1.03 | InChI=1S/C20H27ClN4O4S/c1-4-12-29-17-7-6-14(30(27,28)25-10-8-24(3)9-11-25)13-15(17)19-22-16(5-2)18(21)20(26)23-19/h6-7,13H,4-5,8-12H2,1-3H3,(H,22,23,26) |
InChIKey | InChI | 1.03 | HVJOKVUJWQTZFF-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | CCCOc1ccc(cc1C2=NC(=C(Cl)C(=O)N2)CC)[S](=O)(=O)N3CCN(C)CC3 |
SMILES | CACTVS | 3.370 | CCCOc1ccc(cc1C2=NC(=C(Cl)C(=O)N2)CC)[S](=O)(=O)N3CCN(C)CC3 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | CCCOc1ccc(cc1C2=NC(=C(C(=O)N2)Cl)CC)S(=O)(=O)N3CCN(CC3)C |
SMILES | OpenEye OEToolkits | 1.7.2 | CCCOc1ccc(cc1C2=NC(=C(C(=O)N2)Cl)CC)S(=O)(=O)N3CCN(CC3)C |