種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | N(c3sc(OC1CCN(CC1)c2sc(N)nn2)nn3)C(Cc4ccccc4)=O |
InChI | InChI | 1.03 | InChI=1S/C17H19N7O2S2/c18-14-20-22-16(27-14)24-8-6-12(7-9-24)26-17-23-21-15(28-17)19-13(25)10-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H2,18,20)(H,19,21,25) |
InChIKey | InChI | 1.03 | KOUAUIYDHAPKFX-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Nc1sc(nn1)N2CCC(CC2)Oc3sc(NC(=O)Cc4ccccc4)nn3 |
SMILES | CACTVS | 3.385 | Nc1sc(nn1)N2CCC(CC2)Oc3sc(NC(=O)Cc4ccccc4)nn3 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)CC(=O)Nc2nnc(s2)OC3CCN(CC3)c4nnc(s4)N |
SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)CC(=O)Nc2nnc(s2)OC3CCN(CC3)c4nnc(s4)N |