種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | N(C(Cc1ccccc1)=O)c5nnc(NC2CCN(CC2)c3sc(nn3)NC(=O)Cc4ccccc4)s5 |
InChI | InChI | 1.03 | InChI=1S/C25H26N8O2S2/c34-20(15-17-7-3-1-4-8-17)27-23-30-29-22(36-23)26-19-11-13-33(14-12-19)25-32-31-24(37-25)28-21(35)16-18-9-5-2-6-10-18/h1-10,19H,11-16H2,(H,26,29)(H,27,30,34)(H,28,31,35) |
InChIKey | InChI | 1.03 | MRYCNTHLPRENBA-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | O=C(Cc1ccccc1)Nc2sc(NC3CCN(CC3)c4sc(NC(=O)Cc5ccccc5)nn4)nn2 |
SMILES | CACTVS | 3.385 | O=C(Cc1ccccc1)Nc2sc(NC3CCN(CC3)c4sc(NC(=O)Cc5ccccc5)nn4)nn2 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1ccc(cc1)CC(=O)Nc2nnc(s2)NC3CCN(CC3)c4nnc(s4)NC(=O)Cc5ccccc5 |
SMILES | OpenEye OEToolkits | 2.0.6 | c1ccc(cc1)CC(=O)Nc2nnc(s2)NC3CCN(CC3)c4nnc(s4)NC(=O)Cc5ccccc5 |