種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | C(N1CCN(CC1C)C(=O)c2ccccc2)(C(c3cnc4c3c(ccn4)OC)=O)=O |
InChI | InChI | 1.03 | InChI=1S/C22H22N4O4/c1-14-13-25(21(28)15-6-4-3-5-7-15)10-11-26(14)22(29)19(27)16-12-24-20-18(16)17(30-2)8-9-23-20/h3-9,12,14H,10-11,13H2,1-2H3,(H,23,24)/t14-/m1/s1 |
InChIKey | InChI | 1.03 | OKGPFTLYBPQBIX-CQSZACIVSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | COc1ccnc2[nH]cc(C(=O)C(=O)N3CCN(C[C@H]3C)C(=O)c4ccccc4)c12 |
SMILES | CACTVS | 3.385 | COc1ccnc2[nH]cc(C(=O)C(=O)N3CCN(C[CH]3C)C(=O)c4ccccc4)c12 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C[C@@H]1CN(CCN1C(=O)C(=O)c2c[nH]c3c2c(ccn3)OC)C(=O)c4ccccc4 |
SMILES | OpenEye OEToolkits | 2.0.6 | CC1CN(CCN1C(=O)C(=O)c2c[nH]c3c2c(ccn3)OC)C(=O)c4ccccc4 |