Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | c31nccc1c(N(C2CC(NS(CCC)(=O)=O)C2)C)ncn3 |
InChI | InChI | 1.03 | InChI=1S/C14H21N5O2S/c1-3-6-22(20,21)18-10-7-11(8-10)19(2)14-12-4-5-15-13(12)16-9-17-14/h4-5,9-11,18H,3,6-8H2,1-2H3,(H,15,16,17)/t10-,11+ |
InChIKey | InChI | 1.03 | IUEWXNHSKRWHDY-PHIMTYICSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CCC[S](=O)(=O)N[C@@H]1C[C@@H](C1)N(C)c2ncnc3[nH]ccc23 |
SMILES | CACTVS | 3.385 | CCC[S](=O)(=O)N[CH]1C[CH](C1)N(C)c2ncnc3[nH]ccc23 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CCCS(=O)(=O)NC1CC(C1)N(C)c2c3cc[nH]c3ncn2 |
SMILES | OpenEye OEToolkits | 2.0.6 | CCCS(=O)(=O)NC1CC(C1)N(C)c2c3cc[nH]c3ncn2 |