Type | Program | Version | Descriptor |
SMILES | ACDLabs | 10.04 | O=C(O)C(CC#C)CC(O)C(N)CC1CCCCC1 |
SMILES_CANONICAL | CACTVS | 3.341 | N[C@@H](CC1CCCCC1)[C@H](O)C[C@@H](CC#C)C(O)=O |
SMILES | CACTVS | 3.341 | N[CH](CC1CCCCC1)[CH](O)C[CH](CC#C)C(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C#CCC(C[C@H]([C@H](CC1CCCCC1)N)O)C(=O)O |
SMILES | OpenEye OEToolkits | 1.5.0 | C#CCC(CC(C(CC1CCCCC1)N)O)C(=O)O |
InChI | InChI | 1.03 | InChI=1S/C15H25NO3/c1-2-6-12(15(18)19)10-14(17)13(16)9-11-7-4-3-5-8-11/h1,11-14,17H,3-10,16H2,(H,18,19)/t12-,13+,14-/m1/s1 |
InChIKey | InChI | 1.03 | LBVTXTJVEPPIKK-HZSPNIEDSA-N |