種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | N#CCC4CCC(n3c(nc2cnc1nccc1c23)C(O)C)CC4 |
InChI | InChI | 1.03 | InChI=1S/C18H21N5O/c1-11(24)18-22-15-10-21-17-14(7-9-20-17)16(15)23(18)13-4-2-12(3-5-13)6-8-19/h7,9-13,24H,2-6H2,1H3,(H,20,21)/t11-,12-,13-/m1/s1 |
InChIKey | InChI | 1.03 | IKSRDHMMQOCRHN-JHJVBQTASA-N |
SMILES_CANONICAL | CACTVS | 3.370 | C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]4CC[C@@H](CC4)CC#N |
SMILES | CACTVS | 3.370 | C[CH](O)c1nc2cnc3[nH]ccc3c2n1[CH]4CC[CH](CC4)CC#N |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@H](c1nc2cnc3c(c2n1C4CCC(CC4)CC#N)cc[nH]3)O |
SMILES | OpenEye OEToolkits | 1.7.6 | CC(c1nc2cnc3c(c2n1C4CCC(CC4)CC#N)cc[nH]3)O |