NUU
概要
表記: | 1-{[(10aP)-5,6-dihydropyrido[2,3-h]quinazolin-2-yl]sulfanyl}-3,3-dimethylbutan-2-one |
組成式: | C17 H19 N3 O S |
電荷: | 0 |
化学式量: | 313.417 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 | 1-{[(10aP)-5,6-dihydropyrido[2,3-h]quinazolin-2-yl]sulfanyl}-3,3-dimethylbutan-2-one |
OpenEye OEToolkits | 2.0.7 | 1-(5,6-dihydropyrido[2,3-h]quinazolin-2-ylsulfanyl)-3,3-dimethyl-butan-2-one |
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 | CC(C)(C)C(=O)CSc1nc2c(CCc3ncccc32)cn1 |
InChI | InChI | 1.03 | InChI=1S/C17H19N3OS/c1-17(2,3)14(21)10-22-16-19-9-11-6-7-13-12(15(11)20-16)5-4-8-18-13/h4-5,8-9H,6-7,10H2,1-3H3 |
InChIKey | InChI | 1.03 | DIKYWZUDUGEQDD-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(C)C(=O)CSc1ncc2CCc3ncccc3c2n1 |
SMILES | CACTVS | 3.385 | CC(C)(C)C(=O)CSc1ncc2CCc3ncccc3c2n1 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)(C)C(=O)CSc1ncc2c(n1)-c3cccnc3CC2 |
SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)(C)C(=O)CSc1ncc2c(n1)-c3cccnc3CC2 |