VPJ
概要
| 表記: | N~2~-(4-fluorophenyl)-6-{[(5-{[(oxolan-2-yl)methyl]amino}-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-1,3,5-triazine-2,4-diamine |
| 組成式: | C17 H19 F N8 O S2 |
| 電荷: | 0 |
| 化学式量: | 434.514 Da |
| 分子種別: | non-polymer |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | N~2~-(4-fluorophenyl)-6-{[(5-{[(oxolan-2-yl)methyl]amino}-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-1,3,5-triazine-2,4-diamine |
| OpenEye OEToolkits | 2.0.7 | ~{N}2-(4-fluorophenyl)-6-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine |
化合物記述子（線形表記）
| 種別 | プログラム | バージョン | 表記 |
| SMILES | ACDLabs | 12.01 | c2(NCC1CCCO1)nnc(s2)SCc4nc(Nc3ccc(cc3)F)nc(n4)N |
| InChI | InChI | 1.03 | InChI=1S/C17H19FN8OS2/c18-10-3-5-11(6-4-10)21-15-23-13(22-14(19)24-15)9-28-17-26-25-16(29-17)20-8-12-2-1-7-27-12/h3-6,12H,1-2,7-9H2,(H,20,25)(H3,19,21,22,23,24) |
| InChIKey | InChI | 1.03 | YMCUEXLWILKXTO-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1nc(CSc2sc(NCC3CCCO3)nn2)nc(Nc4ccc(F)cc4)n1 |
| SMILES | CACTVS | 3.385 | Nc1nc(CSc2sc(NCC3CCCO3)nn2)nc(Nc4ccc(F)cc4)n1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1Nc2nc(nc(n2)N)CSc3nnc(s3)NCC4CCCO4)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1Nc2nc(nc(n2)N)CSc3nnc(s3)NCC4CCCO4)F |
