Type | Program | Version | Descriptor |
SMILES | ACDLabs | 10.04 | O=C2c1c(c(NCCNCCO)ccc1NCCNCCO)C(=O)c3c2c(O)ccc3O |
SMILES_CANONICAL | CACTVS | 3.341 | OCCNCCNc1ccc(NCCNCCO)c2C(=O)c3c(O)ccc(O)c3C(=O)c12 |
SMILES | CACTVS | 3.341 | OCCNCCNc1ccc(NCCNCCO)c2C(=O)c3c(O)ccc(O)c3C(=O)c12 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc(c2c(c1NCCNCCO)C(=O)c3c(ccc(c3C2=O)O)O)NCCNCCO |
SMILES | OpenEye OEToolkits | 1.5.0 | c1cc(c2c(c1NCCNCCO)C(=O)c3c(ccc(c3C2=O)O)O)NCCNCCO |
InChI | InChI | 1.03 | InChI=1S/C22H28N4O6/c27-11-9-23-5-7-25-13-1-2-14(26-8-6-24-10-12-28)18-17(13)21(31)19-15(29)3-4-16(30)20(19)22(18)32/h1-4,23-30H,5-12H2 |
InChIKey | InChI | 1.03 | KKZJGLLVHKMTCM-UHFFFAOYSA-N |