種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=S1(=O)CCCC(Nc2ncnc3[NH]ccc32)C1 |
InChI | InChI | 1.03 | InChI=1S/C11H14N4O2S/c16-18(17)5-1-2-8(6-18)15-11-9-3-4-12-10(9)13-7-14-11/h3-4,7-8H,1-2,5-6H2,(H2,12,13,14,15)/t8-/m1/s1 |
InChIKey | InChI | 1.03 | AZZWDFMEYOBJAU-MRVPVSSYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | O=[S]1(=O)CCC[C@H](C1)Nc2ncnc3[nH]ccc23 |
SMILES | CACTVS | 3.385 | O=[S]1(=O)CCC[CH](C1)Nc2ncnc3[nH]ccc23 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1c[nH]c2c1c(ncn2)N[C@@H]3CCCS(=O)(=O)C3 |
SMILES | OpenEye OEToolkits | 2.0.7 | c1c[nH]c2c1c(ncn2)NC3CCCS(=O)(=O)C3 |