Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | Oc1ccc(NC2C#CCCC#CC3C(=CC(C)=C2C3C=O)OC)c2c1C(=O)c1ccccc1C2=O |
InChI | InChI | 1.06 | InChI=1S/C30H23NO5/c1-17-15-25(36-2)18-9-5-3-4-6-12-22(26(17)21(18)16-32)31-23-13-14-24(33)28-27(23)29(34)19-10-7-8-11-20(19)30(28)35/h7-8,10-11,13-16,18,21-22,31,33H,3-4H2,1-2H3/t18-,21-,22-/m0/s1 |
InChIKey | InChI | 1.06 | NLNOIBOHBHXKKN-NYVOZVTQSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | COC1=CC(=C2[C@@H](Nc3ccc(O)c4C(=O)c5ccccc5C(=O)c34)C#CCCC#C[C@H]1[C@@H]2C=O)C |
SMILES | CACTVS | 3.385 | COC1=CC(=C2[CH](Nc3ccc(O)c4C(=O)c5ccccc5C(=O)c34)C#CCCC#C[CH]1[CH]2C=O)C |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC1=C2[C@H](C#CCCC#C[C@@H]([C@@H]2C=O)C(=C1)OC)Nc3ccc(c4c3C(=O)c5ccccc5C4=O)O |
SMILES | OpenEye OEToolkits | 2.0.7 | CC1=C2C(C#CCCC#CC(C2C=O)C(=C1)OC)Nc3ccc(c4c3C(=O)c5ccccc5C4=O)O |