種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | N(C(CC1CC1)=O)c5nnc(OC4CCN(c2sc(nn2)NC(CC3CC3)=O)CC4)s5 |
InChI | InChI | 1.03 | InChI=1S/C19H25N7O3S2/c27-14(9-11-1-2-11)20-16-22-24-18(30-16)26-7-5-13(6-8-26)29-19-25-23-17(31-19)21-15(28)10-12-3-4-12/h11-13H,1-10H2,(H,20,22,27)(H,21,23,28) |
InChIKey | InChI | 1.03 | JHCGNAVCXZTYNC-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | O=C(CC1CC1)Nc2sc(OC3CCN(CC3)c4sc(NC(=O)CC5CC5)nn4)nn2 |
SMILES | CACTVS | 3.385 | O=C(CC1CC1)Nc2sc(OC3CCN(CC3)c4sc(NC(=O)CC5CC5)nn4)nn2 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C1CC1CC(=O)Nc2nnc(s2)N3CCC(CC3)Oc4nnc(s4)NC(=O)CC5CC5 |
SMILES | OpenEye OEToolkits | 2.0.7 | C1CC1CC(=O)Nc2nnc(s2)N3CCC(CC3)Oc4nnc(s4)NC(=O)CC5CC5 |