種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C(c1sc(nc1)Nc3nc(nc(N2CCN(CCO)CC2)c3)C)Nc5ccc(Oc4ccccc4)cc5 |
InChI | InChI | 1.03 | InChI=1S/C27H29N7O3S/c1-19-29-24(17-25(30-19)34-13-11-33(12-14-34)15-16-35)32-27-28-18-23(38-27)26(36)31-20-7-9-22(10-8-20)37-21-5-3-2-4-6-21/h2-10,17-18,35H,11-16H2,1H3,(H,31,36)(H,28,29,30,32) |
InChIKey | InChI | 1.03 | QUFCHHSHOLSVOT-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Cc1nc(Nc2sc(cn2)C(=O)Nc3ccc(Oc4ccccc4)cc3)cc(n1)N5CCN(CCO)CC5 |
SMILES | CACTVS | 3.385 | Cc1nc(Nc2sc(cn2)C(=O)Nc3ccc(Oc4ccccc4)cc3)cc(n1)N5CCN(CCO)CC5 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | Cc1nc(cc(n1)N2CCN(CC2)CCO)Nc3ncc(s3)C(=O)Nc4ccc(cc4)Oc5ccccc5 |
SMILES | OpenEye OEToolkits | 1.9.2 | Cc1nc(cc(n1)N2CCN(CC2)CCO)Nc3ncc(s3)C(=O)Nc4ccc(cc4)Oc5ccccc5 |