種別 | プログラム | バージョン | 表記 |
InChI | InChI | 1.03 | InChI=1S/C27H22N4O2/c32-27-24-17-19(22-11-12-28-25-4-2-1-3-23(22)25)5-10-26(24)29-18-31(27)21-8-6-20(7-9-21)30-13-15-33-16-14-30/h1-12,17-18H,13-16H2 |
InChIKey | InChI | 1.03 | MTDJGYWCNQTZLJ-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | O=C1N(C=Nc2ccc(cc12)c3ccnc4ccccc34)c5ccc(cc5)N6CCOCC6 |
SMILES | CACTVS | 3.385 | O=C1N(C=Nc2ccc(cc12)c3ccnc4ccccc34)c5ccc(cc5)N6CCOCC6 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1ccc2c(c1)c(ccn2)c3ccc4c(c3)C(=O)N(C=N4)c5ccc(cc5)N6CCOCC6 |
SMILES | OpenEye OEToolkits | 2.0.6 | c1ccc2c(c1)c(ccn2)c3ccc4c(c3)C(=O)N(C=N4)c5ccc(cc5)N6CCOCC6 |