種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C(O)CC1CCCN(C1)c1ncnc2nc[NH]c12 |
InChI | InChI | 1.06 | InChI=1S/C12H15N5O2/c18-9(19)4-8-2-1-3-17(5-8)12-10-11(14-6-13-10)15-7-16-12/h6-8H,1-5H2,(H,18,19)(H,13,14,15,16)/t8-/m0/s1 |
InChIKey | InChI | 1.06 | OHVACHOAZRWEJX-QMMMGPOBSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)C[C@@H]1CCCN(C1)c2ncnc3nc[nH]c23 |
SMILES | CACTVS | 3.385 | OC(=O)C[CH]1CCCN(C1)c2ncnc3nc[nH]c23 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1[nH]c2c(n1)ncnc2N3CCC[C@H](C3)CC(=O)O |
SMILES | OpenEye OEToolkits | 2.0.7 | c1[nH]c2c(n1)ncnc2N3CCCC(C3)CC(=O)O |