種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | C(N3C(N(C1CC1)c2c3cncc2)=O)c5cc4cnccc4n5CCCS(C)(=O)=O |
InChI | InChI | 1.03 | InChI=1S/C21H23N5O3S/c1-30(28,29)10-2-9-24-17(11-15-12-22-7-5-18(15)24)14-25-20-13-23-8-6-19(20)26(21(25)27)16-3-4-16/h5-8,11-13,16H,2-4,9-10,14H2,1H3 |
InChIKey | InChI | 1.03 | HPUMCVZMWTYLTM-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[S](=O)(=O)CCCn1c(CN2C(=O)N(C3CC3)c4ccncc24)cc5cnccc15 |
SMILES | CACTVS | 3.385 | C[S](=O)(=O)CCCn1c(CN2C(=O)N(C3CC3)c4ccncc24)cc5cnccc15 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CS(=O)(=O)CCCn1c2ccncc2cc1CN3c4cnccc4N(C3=O)C5CC5 |
SMILES | OpenEye OEToolkits | 2.0.7 | CS(=O)(=O)CCCn1c2ccncc2cc1CN3c4cnccc4N(C3=O)C5CC5 |