Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=C(O)C(O)(C=4C=C3c2nc1cccc(N)c1cc2CN3C(=O)C=4CO)CC |
InChI | InChI | 1.03 | InChI=1S/C20H19N3O5/c1-2-20(28,19(26)27)13-7-16-17-10(8-23(16)18(25)12(13)9-24)6-11-14(21)4-3-5-15(11)22-17/h3-7,24,28H,2,8-9,21H2,1H3,(H,26,27)/t20-/m0/s1 |
InChIKey | InChI | 1.03 | MHKQCKWRWFVLGF-FQEVSTJZSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC[C@@](O)(C(O)=O)C1=C(CO)C(=O)N2Cc3cc4c(N)cccc4nc3C2=C1 |
SMILES | CACTVS | 3.385 | CC[C](O)(C(O)=O)C1=C(CO)C(=O)N2Cc3cc4c(N)cccc4nc3C2=C1 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC[C@](C1=C(C(=O)N2Cc3cc4c(cccc4nc3C2=C1)N)CO)(C(=O)O)O |
SMILES | OpenEye OEToolkits | 1.7.6 | CCC(C1=C(C(=O)N2Cc3cc4c(cccc4nc3C2=C1)N)CO)(C(=O)O)O |