種別 | プログラム | バージョン | 表記 |
InChI | InChI | 1.06 | InChI=1S/C21H19BrN2O5/c22-14-7-5-13(6-8-14)19-15-3-1-2-4-16(15)21(27)24(23-19)12-29-17-9-10-28-18(11-25)20(17)26/h1-10,17-18,20,25-26H,11-12H2/t17-,18-,20-/m1/s1 |
InChIKey | InChI | 1.06 | NMCPEIVYVRUQEU-QWFCFKBJSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | OC[C@H]1OC=C[C@@H](OCN2N=C(c3ccc(Br)cc3)c4ccccc4C2=O)[C@H]1O |
SMILES | CACTVS | 3.385 | OC[CH]1OC=C[CH](OCN2N=C(c3ccc(Br)cc3)c4ccccc4C2=O)[CH]1O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)C(=NN(C2=O)CO[C@@H]3C=CO[C@@H]([C@@H]3O)CO)c4ccc(cc4)Br |
SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)C(=NN(C2=O)COC3C=COC(C3O)CO)c4ccc(cc4)Br |