種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C(Nc1nccs1)c1cccc2[NH]c(nc12)c1ccccc1N1CCNCC1 |
InChI | InChI | 1.06 | InChI=1S/C21H20N6OS/c28-20(26-21-23-10-13-29-21)15-5-3-6-16-18(15)25-19(24-16)14-4-1-2-7-17(14)27-11-8-22-9-12-27/h1-7,10,13,22H,8-9,11-12H2,(H,24,25)(H,23,26,28) |
InChIKey | InChI | 1.06 | IXJIKFKXRZPAPB-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | O=C(Nc1sccn1)c2cccc3[nH]c(nc23)c4ccccc4N5CCNCC5 |
SMILES | CACTVS | 3.385 | O=C(Nc1sccn1)c2cccc3[nH]c(nc23)c4ccccc4N5CCNCC5 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(c(c1)c2[nH]c3cccc(c3n2)C(=O)Nc4nccs4)N5CCNCC5 |
SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(c(c1)c2[nH]c3cccc(c3n2)C(=O)Nc4nccs4)N5CCNCC5 |