種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C(O)CC1CN(CCO1)c1ncnc2[NH]c3cc(F)ccc3c12 |
InChI | InChI | 1.03 | InChI=1S/C16H15FN4O3/c17-9-1-2-11-12(5-9)20-15-14(11)16(19-8-18-15)21-3-4-24-10(7-21)6-13(22)23/h1-2,5,8,10H,3-4,6-7H2,(H,22,23)(H,18,19,20)/t10-/m1/s1 |
InChIKey | InChI | 1.03 | ZSSRFZSFZVHJBJ-SNVBAGLBSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)C[C@@H]1CN(CCO1)c2ncnc3[nH]c4cc(F)ccc4c23 |
SMILES | CACTVS | 3.385 | OC(=O)C[CH]1CN(CCO1)c2ncnc3[nH]c4cc(F)ccc4c23 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc2c(cc1F)[nH]c3c2c(ncn3)N4CCO[C@@H](C4)CC(=O)O |
SMILES | OpenEye OEToolkits | 2.0.7 | c1cc2c(cc1F)[nH]c3c2c(ncn3)N4CCOC(C4)CC(=O)O |