種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=S(=O)(c3sc(c1c2c(ncc1)nc(c2)C)cc3)NCCN |
InChI | InChI | 1.03 | InChI=1S/C14H16N4O2S2/c1-9-8-11-10(4-6-16-14(11)18-9)12-2-3-13(21-12)22(19,20)17-7-5-15/h2-4,6,8,17H,5,7,15H2,1H3,(H,16,18) |
InChIKey | InChI | 1.03 | AETIDEIXYCAWOW-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Cc1[nH]c2nccc(c3sc(cc3)[S](=O)(=O)NCCN)c2c1 |
SMILES | CACTVS | 3.385 | Cc1[nH]c2nccc(c3sc(cc3)[S](=O)(=O)NCCN)c2c1 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | Cc1cc2c(ccnc2[nH]1)c3ccc(s3)S(=O)(=O)NCCN |
SMILES | OpenEye OEToolkits | 1.9.2 | Cc1cc2c(ccnc2[nH]1)c3ccc(s3)S(=O)(=O)NCCN |