種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | c4cc2c(c1c(ncnc1n2)N3CC(C)OC(CO)C3)cc4 |
InChI | InChI | 1.03 | InChI=1S/C16H18N4O2/c1-10-6-20(7-11(8-21)22-10)16-14-12-4-2-3-5-13(12)19-15(14)17-9-18-16/h2-5,9-11,21H,6-8H2,1H3,(H,17,18,19)/t10-,11+/m1/s1 |
InChIKey | InChI | 1.03 | SSHCMXMCAMBDLI-MNOVXSKESA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H]1CN(C[C@@H](CO)O1)c2ncnc3[nH]c4ccccc4c23 |
SMILES | CACTVS | 3.385 | C[CH]1CN(C[CH](CO)O1)c2ncnc3[nH]c4ccccc4c23 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H]1CN(C[C@H](O1)CO)c2c3c4ccccc4[nH]c3ncn2 |
SMILES | OpenEye OEToolkits | 2.0.7 | CC1CN(CC(O1)CO)c2c3c4ccccc4[nH]c3ncn2 |