種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | O=C(O)C(N)Cc1c(onc1O)c2nn(nn2)Cc3ccccc3 |
SMILES_CANONICAL | CACTVS | 3.341 | N[C@@H](Cc1c(O)noc1c2nnn(Cc3ccccc3)n2)C(O)=O |
SMILES | CACTVS | 3.341 | N[CH](Cc1c(O)noc1c2nnn(Cc3ccccc3)n2)C(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)Cn2nc(nn2)c3c(c(no3)O)C[C@@H](C(=O)O)N |
SMILES | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)Cn2nc(nn2)c3c(c(no3)O)CC(C(=O)O)N |
InChI | InChI | 1.03 | InChI=1S/C14H14N6O4/c15-10(14(22)23)6-9-11(24-18-13(9)21)12-16-19-20(17-12)7-8-4-2-1-3-5-8/h1-5,10H,6-7,15H2,(H,18,21)(H,22,23)/t10-/m0/s1 |
InChIKey | InChI | 1.03 | ZNMNDDBPIVAUGG-JTQLQIEISA-N |