種別 | プログラム | バージョン | 表記 |
InChI | InChI | 1.03 | InChI=1S/C21H20N6O2/c1-21(12-28)11-25-18-14(10-22)8-13(9-15(18)21)16-5-7-24-20(26-16)27-17-4-3-6-23-19(17)29-2/h3-9,25,28H,11-12H2,1-2H3,(H,24,26,27)/t21-/m0/s1 |
InChIKey | InChI | 1.03 | PTVSCHCHSJTBBB-NRFANRHFSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | COc1ncccc1Nc2nccc(n2)c3cc(C#N)c4NC[C@@](C)(CO)c4c3 |
SMILES | CACTVS | 3.385 | COc1ncccc1Nc2nccc(n2)c3cc(C#N)c4NC[C](C)(CO)c4c3 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@]1(CNc2c1cc(cc2C#N)c3ccnc(n3)Nc4cccnc4OC)CO |
SMILES | OpenEye OEToolkits | 2.0.7 | CC1(CNc2c1cc(cc2C#N)c3ccnc(n3)Nc4cccnc4OC)CO |