種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C(O)C1CN(CC21CCC2)c1ncnc2[NH]c3ccccc3c12 |
InChI | InChI | 1.06 | InChI=1S/C18H18N4O2/c23-17(24)12-8-22(9-18(12)6-3-7-18)16-14-11-4-1-2-5-13(11)21-15(14)19-10-20-16/h1-2,4-5,10,12H,3,6-9H2,(H,23,24)(H,19,20,21)/t12-/m1/s1 |
InChIKey | InChI | 1.06 | GCIZFGPLNCVZMB-GFCCVEGCSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)[C@H]1CN(CC12CCC2)c3ncnc4[nH]c5ccccc5c34 |
SMILES | CACTVS | 3.385 | OC(=O)[CH]1CN(CC12CCC2)c3ncnc4[nH]c5ccccc5c34 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)c3c([nH]2)ncnc3N4C[C@@H](C5(C4)CCC5)C(=O)O |
SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)c3c([nH]2)ncnc3N4CC(C5(C4)CCC5)C(=O)O |