Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | N=C(N)c1ccc(cc1)N1CC(CN2CCN(CCC(=O)O)CC2)OC1=O |
InChI | InChI | 1.03 | InChI=1S/C18H25N5O4/c19-17(20)13-1-3-14(4-2-13)23-12-15(27-18(23)26)11-22-9-7-21(8-10-22)6-5-16(24)25/h1-4,15H,5-12H2,(H3,19,20)(H,24,25)/t15-/m0/s1 |
InChIKey | InChI | 1.03 | BILBLZKBVDSYSZ-HNNXBMFYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | NC(=N)c1ccc(cc1)N2C[C@H](CN3CCN(CC3)CCC(O)=O)OC2=O |
SMILES | CACTVS | 3.385 | NC(=N)c1ccc(cc1)N2C[CH](CN3CCN(CC3)CCC(O)=O)OC2=O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | [H]/N=C(\c1ccc(cc1)N2C[C@@H](OC2=O)CN3CCN(CC3)CCC(=O)O)/N |
SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1C(=N)N)N2CC(OC2=O)CN3CCN(CC3)CCC(=O)O |