種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | n3c2ncnc(NC1CCCN(C1)C(CC)=O)c2cc3 |
InChI | InChI | 1.03 | InChI=1S/C14H19N5O/c1-2-12(20)19-7-3-4-10(8-19)18-14-11-5-6-15-13(11)16-9-17-14/h5-6,9-10H,2-4,7-8H2,1H3,(H2,15,16,17,18)/t10-/m1/s1 |
InChIKey | InChI | 1.03 | HTWQEUNJZRNASZ-SNVBAGLBSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CCC(=O)N1CCC[C@H](C1)Nc2ncnc3[nH]ccc23 |
SMILES | CACTVS | 3.385 | CCC(=O)N1CCC[CH](C1)Nc2ncnc3[nH]ccc23 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CCC(=O)N1CCC[C@H](C1)Nc2c3cc[nH]c3ncn2 |
SMILES | OpenEye OEToolkits | 2.0.6 | CCC(=O)N1CCCC(C1)Nc2c3cc[nH]c3ncn2 |