種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C(O)c1cc(ccc1C(=O)O)Nc1c(nc2cc(ccn12)c1ccccc1)c1ccc(CCOCc2ccc(cc2)c2ccccn2)cc1 |
InChI | InChI | 1.03 | InChI=1S/C41H32N4O5/c46-40(47)34-18-17-33(25-35(34)41(48)49)43-39-38(44-37-24-32(19-22-45(37)39)29-6-2-1-3-7-29)31-15-9-27(10-16-31)20-23-50-26-28-11-13-30(14-12-28)36-8-4-5-21-42-36/h1-19,21-22,24-25,43H,20,23,26H2,(H,46,47)(H,48,49) |
InChIKey | InChI | 1.03 | ZNDWCDSQYLVCOS-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)c1ccc(Nc2n3ccc(cc3nc2c4ccc(CCOCc5ccc(cc5)c6ccccn6)cc4)c7ccccc7)cc1C(O)=O |
SMILES | CACTVS | 3.385 | OC(=O)c1ccc(Nc2n3ccc(cc3nc2c4ccc(CCOCc5ccc(cc5)c6ccccn6)cc4)c7ccccc7)cc1C(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)c2ccn3c(c2)nc(c3Nc4ccc(c(c4)C(=O)O)C(=O)O)c5ccc(cc5)CCOCc6ccc(cc6)c7ccccn7 |
SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)c2ccn3c(c2)nc(c3Nc4ccc(c(c4)C(=O)O)C(=O)O)c5ccc(cc5)CCOCc6ccc(cc6)c7ccccn7 |