MonarchInit/C3PO huggingface dataset:
Compound: alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)]-a-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-alpha-D-GlcpNAc
SMILES: O([C@H]1[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]1CO)O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@H](O[C@@H]2CO)O)[C@@H]3O[C@@H]([C@@H](O)[C@H](O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@@H]4O[C@H]5O[C@@H]([C@@H](O)[C@H](O)[C@@H]5O[C@H]6O[C@@H]([C@@H](O)[C@H](O)[C@@H]6O)CO)CO)CO)[C@@H]3O)CO[C@H]7O[C@@H]([C@@H](O)[C@H](O[C@H]8O[C@@H]([C@@H](O)[C@H](O)[C@@H]8O[C@H]9O[C@@H]([C@@H](O)[C@H](O)[C@@H]9O)CO)CO)[C@@H]7O)CO[C@H]%10O[C@@H]([C@@H](O)[C@H](O)[C@@H]%10O[C@H]%11O[C@@H]([C@@H](O)[C@H](O)[C@@H]%11O)CO)CO
Compound: alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-beta-D-Manp
SMILES: O([C@H]1[C@@H](O)[C@H](O)[C@H](O[C@@H]1O[C@H]2[C@H](O)[C@H](O[C@@H](O)[C@H]2O)CO)CO)[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@@H]3O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@@H]4O)CO)CO
Compound: beta-D-Xylp-(1->2)-alpha-L-Arap-(1->6)-beta-D-Glcp
SMILES: O([C@@H]1[C@@H](O)[C@@H](O)CO[C@H]1OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O
Compound: alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-alpha-D-GlcpNAc
SMILES: CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O
Compound: alpha-D-Manp-(1->3)-alpha-D-Manp-(1->6)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-alpha-D-GlcpNAc
SMILES: O([C@H]1[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]1CO)O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@H](O[C@@H]2CO)O)[C@@H]3O[C@@H]([C@@H](O)[C@H](O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@@H]4O[C@H]5O[C@@H]([C@@H](O)[C@H](O)[C@@H]5O[C@H]6O[C@@H]([C@@H](O)[C@H](O)[C@@H]6O)CO)CO)CO)[C@@H]3O)CO[C@H]7O[C@@H]([C@@H](O)[C@H](O[C@H]8O[C@@H]([C@@H](O)[C@H](O)[C@@H]8O)CO)[C@@H]7O)CO
Compound: alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp
SMILES: O([C@@H]1O[C@@H]([C@@H](O[C@@H]2O[C@@H]([C@H](O)[C@H](O[C@]3(O[C@H]([C@H](NC(=O)C)[C@@H](O)C3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)CO)[C@H](O[C@@H]4O[C@H]([C@@H](O)[C@@H](O)[C@@H]4O)C)[C@H]1NC(=O)C)CO)[C@@H]5[C@@H](O)[C@H](O[C@H]6[C@H](O[C@@H]7O[C@H]([C@@H](O)[C@@H](O)[C@@H]7O)C)[C@@H](NC(=O)C)[C@@H](O[C@@H]6CO)O[C@@H]8[C@@H](O)[C@@H](O[C@@H]([C@@H]8O)CO)O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@@H]9CO)O)O[C@@H]([C@@H]5O)CO
Compound: alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)-alpha-D-Manp-(1->4)-alpha-D-GlcpN
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@H](O)[C@H]1O[C@H]2[C@H](O)[C@@H](N)[C@H](O[C@@H]2CO)O)CO[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@@H]3O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@@H]4O)CO)CO
Compound: beta-D-GlcpA-(1->4)-alpha-D-GlcpNS
SMILES: S(O)(N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@H](O[C@@H]1O)CO)(=O)=O
Compound: alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)]-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-alpha-D-GlcpNAc
SMILES: O([C@H]1[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]1CO)O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@H](O[C@@H]2CO)O)[C@@H]3O[C@@H]([C@@H](O)[C@H](O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@@H]4O[C@H]5O[C@@H]([C@@H](O)[C@H](O)[C@@H]5O[C@H]6O[C@@H]([C@@H](O)[C@H](O)[C@@H]6O)CO)CO)CO)[C@@H]3O)CO[C@H]7O[C@@H]([C@@H](O)[C@H](O[C@H]8O[C@@H]([C@@H](O)[C@H](O)[C@@H]8O[C@H]9O[C@@H]([C@@H](O)[C@H](O)[C@@H]9O)CO)CO)[C@@H]7O)CO[C@H]%10O[C@@H]([C@@H](O)[C@H](O)[C@@H]%10O)CO
Compound: beta-D-Glcp-(1->3)-[beta-D-Glcp-(1->6)]-beta-D-Glcp
SMILES: O([C@H]1[C@H](O)[C@H](O[C@@H](O)[C@@H]1O)CO[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO
Compound: alpha-D-Manp-(1->3)-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-alpha-D-GlcpNAc
SMILES: O([C@H]1[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]1CO)O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@H](O[C@@H]2CO)O)[C@@H]3O[C@@H]([C@@H](O)[C@H](O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@@H]4O)CO)[C@@H]3O)CO
Compound: alpha-D-Galp-(1->4)-alpha-D-Galp
SMILES: O([C@@H]1[C@H](O)[C@@H](O)[C@H](O[C@@H]1CO)O)[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO
Compound: beta-D-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-[-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)]-beta-D-Galp-(1->4)-beta-D-Glcp
SMILES: O([C@@H]1[C@@H](NC(=O)C)[C@H](O[C@H]2[C@@H](O[C@@H]3O[C@@H]([C@H](O)[C@H](O[C@@H]4O[C@@H]([C@H](O)[C@H](O)[C@H]4O)CO)[C@H]3NC(=O)C)CO)[C@H](O[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@@H]5CO)O)[C@@H]2O)CO)O[C@@H]([C@H]1O)CO)[C@@H]6O[C@@H]([C@H](O[C@@H]7O[C@@H]([C@H](O)[C@H](O)[C@H]7NC(=O)C)CO)[C@H](O[C@]8(O[C@H]([C@H](NC(=O)C)[C@@H](O)C8)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]6O)CO
Compound: alpha-D-Manp-(1->6)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-alpha-D-GlcpNAc
SMILES: O([C@H]1[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]1CO)O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@H](O[C@@H]2CO)O)[C@@H]3O[C@@H]([C@@H](O)[C@H](O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@@H]4O[C@H]5O[C@@H]([C@@H](O)[C@H](O)[C@@H]5O[C@H]6O[C@@H]([C@@H](O)[C@H](O)[C@@H]6O)CO)CO)CO)[C@@H]3O)CO[C@H]7O[C@@H]([C@@H](O)[C@H](O)[C@@H]7O)CO
Compound: beta-D-Glcp-(1->2)-alpha-L-Arap
SMILES: O([C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)[C@@H]2[C@@H](O)[C@@H](O)CO[C@H]2O
Compound: beta-D-Glcp-(1->4)-beta-D-Glcp-(1->6)-beta-D-Glcp
SMILES: O([C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1CO)OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO
Compound: beta-D-GlcpNAc-(1->4)-beta-D-GlcpA-(1->3)-beta-D-GlcpNAc
SMILES: O([C@@H]1[C@@H](NC(=O)C)[C@@H](O[C@@H]([C@H]1O)CO)O)[C@@H]2O[C@@H]([C@@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3NC(=O)C)CO)[C@H](O)[C@H]2O)C(=O)O
Compound: beta-D-GalpNAc-(1->4)-[beta-D-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)]-beta-D-Galp-(1->4)-beta-D-Glcp
SMILES: O([C@@H]1[C@@H](NC(=O)C)[C@H](O[C@H]2[C@@H](O[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3NC(=O)C)CO)[C@H](O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@@H]4CO)O)[C@@H]2O)CO)O[C@@H]([C@H]1O)CO)[C@@H]5O[C@@H]([C@H](O[C@@H]6O[C@@H]([C@H](O)[C@H](O)[C@H]6NC(=O)C)CO)[C@H](O[C@]7(O[C@H]([C@H](NC(=O)C)[C@@H](O)C7)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]5O)CO
Compound: beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-alpha-D-GlcpNAc
SMILES: O1[C@@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@H](O[C@@H]2CO)O)[C@H](NC(=O)C)[C@@H](O)[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@@H]3O)CO)[C@H]1CO
Compound: beta-D-Glcp-(1->3)-alpha-D-GlcpNAc
SMILES: O([C@@H]1[C@@H](NC(=O)C)[C@H](O[C@@H]([C@H]1O)CO)O)[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO
Compound: 6-deoxy-beta-D-allopyranose
SMILES: O1[C@@H]([C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O)C
Compound: sambubiose
SMILES: O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1O)CO)[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O
Compound: CID 91859537
SMILES: O([C@@H]1[C@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]2CO)O[C@H]3[C@H](O)[C@@H](NC(=O)C)[C@H](O[C@@H]3CO)O)O[C@@H]([C@H]1O)CO[C@H]4O[C@@H]([C@@H](O)[C@H](O[C@H]5O[C@@H]([C@@H](O)[C@H](O)[C@@H]5O[C@H]6O[C@@H]([C@@H](O)[C@H](O)[C@@H]6O)CO)CO)[C@@H]4O)CO[C@H]7O[C@@H]([C@@H](O)[C@H](O)[C@@H]7O[C@H]8O[C@@H]([C@@H](O)[C@H](O)[C@@H]8O)CO)CO)[C@H]9O[C@@H]([C@@H](O)[C@H](O)[C@@H]9O[C@@H]%10O[C@@H]([C@@H](O)[C@H](O)[C@@H]%10O[C@H]%11O[C@@H]([C@@H](O)[C@H](O[C@H]%12O[C@@H]([C@@H](O)[C@H](O[C@H]%13O[C@@H]([C@@H](O)[C@H](O)[C@H]%13O[C@H]%14O[C@@H]([C@@H](O)[C@H](O)[C@H]%14O)CO)CO)[C@H]%12O)CO)[C@@H]%11O)CO)CO)CO
Compound: alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-alpha-D-GlcpNAc
SMILES: O([C@H]1[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]1CO)O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@H](O[C@@H]2CO)O)[C@@H]3O[C@@H]([C@@H](O)[C@H](O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@@H]4O[C@H]5O[C@@H]([C@@H](O)[C@H](O)[C@@H]5O[C@H]6O[C@@H]([C@@H](O)[C@H](O)[C@@H]6O)CO)CO)CO)[C@@H]3O)CO[C@H]7O[C@@H]([C@@H](O)[C@H](O[C@H]8O[C@@H]([C@@H](O)[C@H](O)[C@@H]8O[C@H]9O[C@@H]([C@@H](O)[C@H](O)[C@@H]9O)CO)CO)[C@@H]7O)CO
Compound: beta-D-Glcp-(1->3)-beta-D-Xylp
SMILES: O([C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)[C@@H]2[C@@H](O)[C@@H](OC[C@H]2O)O
Compound: beta-D-Glcp-(1->2)-beta-D-Glcp-(1->2)-beta-D-Glcp
SMILES: O([C@H]1[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@H](O[C@H]2O)CO)O[C@@H]([C@@H](O)[C@@H]1O)CO)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO
Compound: alpha-L-Arap-(1->6)-beta-D-Glcp
SMILES: O[C@@H]1[C@@H](O)[C@@H](O)CO[C@H]1OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O
Compound: alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-alpha-D-GalpNAc-(1->3)-alpha-D-GalpNAc
SMILES: O([C@@H]1[C@@H](NC(=O)C)[C@H](O[C@@H]([C@@H]1O)CO)O[C@@H]2[C@@H](NC(=O)C)[C@H](O[C@@H]([C@@H]2O)CO)O)[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O[C@@H]4O[C@H]([C@@H](O)[C@@H](O)[C@@H]4O)C)CO
Compound: beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp
SMILES: O([C@@H]1[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]2CO)O[C@@H]3[C@@H](O)[C@@H](O[C@@H]([C@@H]3O)CO)O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@@H]4CO)O)O[C@@H]([C@@H]1O)CO)[C@@H]5O[C@@H]([C@@H](O[C@@H]6O[C@@H]([C@H](O)[C@H](O[C@@H]7O[C@@H]([C@@H](O[C@@H]8O[C@@H]([C@H](O)[C@H](O)[C@H]8O)CO)[C@H](O)[C@H]7NC(=O)C)CO)[C@H]6O)CO)[C@H](O)[C@H]5NC(=O)C)CO
Compound: beta-D-Galp-(1->4)-beta-D-Xylp
SMILES: O([C@@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)CO)[C@H]2[C@H](O)[C@@H](O)[C@@H](OC2)O
Compound: beta-D-Glcp-(1->3)-alpha-L-Arap
SMILES: O([C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)[C@@H]2[C@@H](O)[C@@H](OC[C@@H]2O)O
Compound: 6-deoxy-beta-D-gulopyranose
SMILES: O1[C@@H]([C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O)C
Compound: beta-D-Glcp(1->2)-[beta-D-Glcp-(1->3)]-beta-D-Galp
SMILES: O([C@@H]1[C@@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)[C@@H](O[C@@H]([C@@H]1O)CO)O)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO
Compound: beta-D-GalpNAc-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp
SMILES: O([C@@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1CO)O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]2CO)O)[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3NC(=O)C)CO
Compound: 6-PEA-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)-alpha-D-Manp-(1->4)alpha-D-GlcpN
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@H](O)[C@H]1O[C@H]2[C@H](O)[C@@H](N)[C@H](O[C@@H]2CO)O)CO[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@@H]3O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@@H]4O)COP(=O)(O)OCCN)CO
Compound: beta-D-Xylp-(1->2)-beta-D-GlcpA
SMILES: O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1O)C(=O)O)[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O
Compound: alpha-D-Glcp-(1->3)-alpha-D-Glcp-(1->3)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-alpha-D-GlcpNAc
SMILES: O([C@@H]1[C@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]2CO)O[C@H]3[C@H](O)[C@@H](NC(=O)C)[C@H](O[C@@H]3CO)O)O[C@@H]([C@H]1O)CO[C@H]4O[C@@H]([C@@H](O)[C@H](O[C@H]5O[C@@H]([C@@H](O)[C@H](O)[C@@H]5O[C@H]6O[C@@H]([C@@H](O)[C@H](O)[C@@H]6O)CO)CO)[C@@H]4O)CO[C@H]7O[C@@H]([C@@H](O)[C@H](O)[C@@H]7O[C@H]8O[C@@H]([C@@H](O)[C@H](O)[C@@H]8O)CO)CO)[C@H]9O[C@@H]([C@@H](O)[C@H](O)[C@@H]9O[C@H]%10O[C@@H]([C@@H](O)[C@H](O)[C@@H]%10O[C@H]%11O[C@@H]([C@@H](O)[C@H](O[C@H]%12O[C@@H]([C@@H](O)[C@H](O[C@H]%13O[C@@H]([C@@H](O)[C@H](O)[C@H]%13O)CO)[C@H]%12O)CO)[C@@H]%11O)CO)CO)CO
Compound: alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-[alpha-Neu5Ac-(2->3)-beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)]-beta-D-Galp-(1->4)-beta-D-Glcp
SMILES: O([C@H]1[C@@H](O[C@@H]2O[C@@H]([C@H](O)[C@H](O[C@@H]3O[C@@H]([C@H](O)[C@H](O[C@]4(O[C@H]([C@H](NC(=O)C)[C@@H](O)C4)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]3O)CO)[C@H]2NC(=O)C)CO)[C@H](O[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@@H]5CO)O)[C@@H]1O)CO)[C@]6(O[C@H]([C@H](NC(=O)C)[C@@H](O)C6)[C@H](O)[C@@H](CO)O[C@]7(O[C@H]([C@H](NC(=O)C)[C@@H](O)C7)[C@H](O)[C@H](O[C@]8(O[C@H]([C@H](NC(=O)C)[C@@H](O)C8)[C@H](O)[C@H](O)CO)C(O)=O)CO)C(O)=O)C(O)=O
Compound: beta-D-Glcp-(1->6)-beta-D-Glcp-(1->6)-beta-D-Glcp
SMILES: [C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)OC[C@H]3O[C@H]([C@@H]([C@H]([C@@H]3O)O)O)O
Compound: (+)-malbrancheamide(1+)
SMILES: C1=C2C(=CC(=C1Cl)Cl)C3=C(N2)C([C@]4([C@@]5(C3)C[NH+]6[C@](C4)(CCC6)C(N5)=O)[H])(C)C
Compound: (S)-3-(indol-3-ylmethyl)-6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazin-1-one
SMILES: C1(=CNC2=C1C=CC=C2)CC3=CN4[C@H](C(N3)=O)CCC4
Compound: carpronium
SMILES: C([N+](C)(C)C)CCC(=O)OC
Compound: (S)-3-{[2-(1,1-dimethylallyl)-indol-3-yl]methyl}-6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazin-1-one
SMILES: C1(=C(NC2=C1C=CC=C2)C(C=C)(C)C)CC3=CN4[C@H](C(N3)=O)CCC4
Compound: 1-hydroxy-3-{[2-(1,1-dimethylallyl)-indol-3-yl]methyl}-6H,7H,8H-5lambda(5)-pyrrolo[1,2-a]pyrazin-5-ylium
SMILES: C1(=C(NC2=C1C=CC=C2)C(C=C)(C)C)CC=3C=[N+]4C(=C(N3)O)CCC4
Compound: (+)-premalbrancheamide(1+)
SMILES: C1=C2C(=CC=C1)C3=C(N2)C([C@]4([C@@]5(C3)C[NH+]6[C@](C4)(CCC6)C(N5)=O)[H])(C)C
Compound: (R)-2-hydroxy-3-methylbutyrate
SMILES: CC([C@H](C([O-])=O)O)C
Compound: bolandiol
SMILES: C[C@@]12[C@]([C@]3([C@](CC1)([C@@]4(C(CC3)=C[C@H](CC4)O)[H])[H])[H])(CC[C@@H]2O)[H]
Compound: pibutidine
SMILES: C1CCN(CC1)CC2=CC(=NC=C2)OC/C=C\CNC=3C(C(C3N)=O)=O
Compound: 2-(beta-D-glucopyranosyloxy)benzoic acid
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C(=CC=CC2)C(O)=O)CO
Compound: D-glucofuranose
SMILES: O1[C@@H]([C@H](O)[C@@H](O)C1O)[C@H](O)CO
Compound: pibutidine(1+)
SMILES: C1CC[NH+](CC1)CC2=CC(=NC=C2)OC/C=C\CNC=3C(C(C3N)=O)=O
Compound: fluopimomide
SMILES: C=1(C=C(C=NC1CNC(C=2C(=C(C(=C(C2F)F)OC)F)F)=O)C(F)(F)F)Cl
Compound: 2,6-diisopropylnaphthalene
SMILES: C12=CC=C(C=C1C=CC(=C2)C(C)C)C(C)C
Compound: 2-(beta-D-glucopyranosyloxy)benzoate
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C(=CC=CC2)C([O-])=O)CO
Compound: propyromazine bromide
SMILES: C(C(N1C2=CC=CC=C2SC3=C1C=CC=C3)=O)([N+]4(CCCC4)C)C.[Br-]
Compound: tandospirone
SMILES: [C@]12([C@@]([C@@]3(C[C@]1(CC3)[H])[H])(C(N(C2=O)CCCCN4CCN(CC4)C5=NC=CC=N5)=O)[H])[H]
Compound: tandospirone(1+)
SMILES: [C@]12([C@@]([C@@]3(C[C@]1(CC3)[H])[H])(C(N(C2=O)CCCC[NH+]4CCN(CC4)C5=NC=CC=N5)=O)[H])[H]
Compound: 1-hydroxy-3-{[2-(1,1-dimethylallyl)-indol-3-yl]methyl}-4H,6H,7H,8H-pyrrolo[1,2-a]pyrazin-2-ium
SMILES: C1(=C(NC2=C1C=CC=C2)C(C=C)(C)C)CC=3CN4C(=C([NH+]3)O)CCC4
Compound: adenosine 3'-diphosphate,5'-diphosphate(5-)
SMILES: NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OP(=O)(O)[O-])[O-])[C@H]([C@H]3O)OP(OP([O-])(=O)[O-])(=O)[O-]
Compound: (+)-malbrancheamide B(1+)
SMILES: C1=C2C(=CC=C1Cl)C3=C(N2)C([C@]4([C@@]5(C3)C[NH+]6[C@](C4)(CCC6)C(N5)=O)[H])(C)C
Compound: (+)-isomalbrancheamide B(1+)
SMILES: C1=C2C(=CC(=C1)Cl)C3=C(N2)C([C@]4([C@@]5(C3)C[NH+]6[C@](C4)(CCC6)C(N5)=O)[H])(C)C
Compound: (+)-malbrancheamide C(1+)
SMILES: C1=C2C(=CC=C1Br)C3=C(N2)C([C@]4([C@@]5(C3)C[NH+]6[C@](C4)(CCC6)C(N5)=O)[H])(C)C
Compound: (+)-isomalbrancheamide C(1+)
SMILES: C1=C2C(=CC(=C1)Br)C3=C(N2)C([C@]4([C@@]5(C3)C[NH+]6[C@](C4)(CCC6)C(N5)=O)[H])(C)C
Compound: beta-D-glucosyl salicylate
SMILES: O1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1OC(C=2C(=CC=CC2)O)=O)O)O)O)CO
Compound: 6-hydroxydeoxybrevianamide E
SMILES: N12C([C@@H](NC([C@@]1(CCC2)[H])=O)CC3=C(NC4=C3C=CC(=C4)O)C(C=C)(C)C)=O
Compound: notoamide S
SMILES: N12C([C@@H](NC([C@@]1(CCC2)[H])=O)CC3=C(NC4=C3C=CC(=C4CC=C(C)C)O)C(C=C)(C)C)=O
Compound: notoamide E
SMILES: N12C([C@@H](NC([C@@]1(CCC2)[H])=O)CC3=C(NC4=C3C=CC5=C4C=CC(O5)(C)C)C(C=C)(C)C)=O
Compound: notoamide C
SMILES: N12C([C@@H](NC([C@@]1(CCC2)[H])=O)C[C@]3(C(NC4=C3C=CC5=C4C=CC(O5)(C)C)=O)C(C=C)(C)C)=O
Compound: notoamide D
SMILES: N12C([C@]3(N(C([C@@]1(CCC2)[H])=O)[C@]4([C@@](C3)(C5=CC=C6C(=C5N4)C=CC(O6)(C)C)O)C(C)(C)C=C)[H])=O
Compound: (R)-propyromazine
SMILES: [C@@H](C(N1C2=CC=CC=C2SC3=C1C=CC=C3)=O)([N+]4(CCCC4)C)C
Compound: (S)-propyromazine
SMILES: [C@H](C(N1C2=CC=CC=C2SC3=C1C=CC=C3)=O)([N+]4(CCCC4)C)C
Compound: 1-methyl-1-[1-oxo-1-(10H-phenothiazin-10-yl)propan-2-yl]pyrrolidinium
SMILES: C(C(N1C2=CC=CC=C2SC3=C1C=CC=C3)=O)([N+]4(CCCC4)C)C
Compound: beta-D-Galp-(1->4)-[beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)]-beta-D-GlcpNAc-OMe
SMILES: [C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O)OC)NC(=O)C)O
Compound: beta-D-Galp-(1->4)-[beta-D-GalpA(-)-(1->4)-beta-D-Glcp-(1->6)]-beta-D-GlcpNAc-OMe
SMILES: [C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)C(=O)[O-])O)O)O)O)O)OC)NC(=O)C)O
Compound: delphinidin 3-O-rutinoside-7-O-beta-D-glucoside
SMILES: OC=1C2=CC(=C([O+]=C2C=C(O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C1)C4=CC(O)=C(O)C(O)=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)O)O)O)O)O)O
Compound: 8-oxo-GMP(2-)
SMILES: C=12N([C@@H]3O[C@H](COP([O-])([O-])=O)[C@H]([C@H]3O)O)C(NC1C(NC(=N2)N)=O)=O
Compound: delphinidin 3-O-rutinoside-7-O-beta-D-glucoside betaine
SMILES: [O-]C=1C2=CC(=C([O+]=C2C=C(O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C1)C4=CC(O)=C(O)C(O)=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)O)O)O)O)O)O
Compound: beta-D-Galp-(1->4)-[beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)]-beta-D-GlcpNAc-O[CH2]3NH3(+)
SMILES: [C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O)OCCC[NH3+])NC(=O)C)O
Compound: butropium
SMILES: [C@@H]1(C[C@H]2CC[C@@H](C1)[N+]2(C)CC3=CC=C(C=C3)OCCCC)OC([C@@H](C=4C=CC=CC4)CO)=O
Compound: amezinium
SMILES: O(C=1[N+](=NC=C(C1)N)C2=CC=CC=C2)C
Compound: 3-aminopropanesulfonic acid
SMILES: NCCCS(O)(=O)=O
Compound: butylscopolamine
SMILES: [C@@H]12[C@@H](O1)[C@H]3[N+](C)([C@@H]2C[C@H](C3)OC(=O)[C@@H](C4=CC=CC=C4)CO)CCCC
Compound: beta-D-Galp-(1->4)-[beta-D-GalpA(-)-(1->4)-beta-D-Glcp-(1->6)]-beta-D-GlcpNAc-O[CH2]3NH3(+)
SMILES: [C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)C(=O)[O-])O)O)O)O)O)OCCC[NH3+])NC(=O)C)O
Compound: beta-D-Galp6N(+)-(1->4)-[beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)]-beta-D-GlcpNAc-OMe
SMILES: [C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)C[NH3+])O)O)O)O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O)OC)NC(=O)C)O
Compound: beta-D-Galp6N(+)-(1->4)-[beta-D-GalpA(-)-(1->4)-beta-D-Glcp-(1->6)]-beta-D-GlcpNAc-OMe
SMILES: [C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)C[NH3+])O)O)O)O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)C(=O)[O-])O)O)O)O)O)OC)NC(=O)C)O
Compound: prednisolone phosphate
SMILES: C[C@@]12C[C@@H]([C@]3([C@]([C@]2([H])CC[C@@]1(C(COP(=O)(O)O)=O)O)(CCC=4[C@]3(C)C=CC(C4)=O)[H])[H])O
Compound: prednisolone phosphate(2-)
SMILES: C[C@@]12C[C@@H]([C@]3([C@]([C@]2([H])CC[C@@]1(C(COP(=O)([O-])[O-])=O)O)(CCC=4[C@]3(C)C=CC(C4)=O)[H])[H])O
Compound: beta-D-Galp-(1->4)-[alpha-L-Rhap-(1->3)]-beta-D-Glcp-OMe
SMILES: [C@H]1([C@H]([C@@H](O[C@@H]([C@H]1O[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)CO)OC)O)O[C@@H]3O[C@H]([C@H]([C@H]([C@@H]3O)O)O)C
Compound: alpha-L-Fucp-(1->3)-[beta-D-Glcp-(1->4)]-beta-D-GlcpNAc-OMe
SMILES: [C@H]1([C@H]([C@@H](O[C@@H]([C@H]1O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)CO)OC)NC(=O)C)O[C@@H]3O[C@H]([C@H]([C@H]([C@@H]3O)O)O)C
Compound: 16-heptadecenal
SMILES: [H]C(CCCCCCCCCCCCCCC=C)=O
Compound: N-(trifluoroacetyl)glycine
SMILES: FC(F)(C(=O)NCC(O)=O)F
Compound: tiquizium
SMILES: C(=C1C[N@+]2(C)[C@@](CC1)(CCCC2)[H])(C3=CC=CS3)C4=CC=CS4
Compound: hex-3-en-1-ol
SMILES: OCCC(=C(CC)[H])[H]
Compound: 2-acetylphenol
SMILES: OC=1C(=CC=CC1)C(=O)C
Compound: 1-(2-hydroxy-1-methylethyl)-2,2-dimethylpropyl 2-methylpropanoate
SMILES: CC(C)C(=O)OC(C(C)CO)C(C)(C)C
Compound: 3-hydroxy-2,4,4-trimethylpentyl 2-methylpropanoate
SMILES: OC(C(C)(C)C)C(COC(=O)C(C)C)C
Compound: butyl maleate
SMILES: O(CCCC)C(=O)/C=C\C(O)=O
Compound: beta-D-Galp-(1->4)-[alpha-L-Rhap-(1->3)]-beta-D-GlcpNAc-OMe
SMILES: [C@H]1([C@H]([C@@H](O[C@@H]([C@H]1O[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)CO)OC)NC(=O)C)O[C@@H]3O[C@H]([C@@H]([C@H]([C@H]3O)O)O)C
Compound: 3beta-hydroxy-9beta-9,19-cyclolanost-24-en-28-oic acid
SMILES: [C@]123[C@@]4([C@]([C@]([C@@H](O)CC4)(C)C(=O)O)(CC[C@]1([C@]5(C)CC[C@@]([C@]5(CC2)C)([C@@H](CCC=C(C)C)C)[H])[H])[H])C3
Compound: 8-PIP-cAMP
SMILES: N1=CN=C2C(N=C(N2[C@@H]3O[C@@H]4COP(O[C@H]4[C@H]3O)(=O)O)N5CCCCC5)=C1N
Compound: (S)-methcathinone(1+)
SMILES: C=1C=C(C=CC1)C([C@@H]([NH2+]C)C)=O
Compound: (Z)-3-amino-2-methylacrylate
SMILES: [O-]C(/C(=C\N)/C)=O
Compound: 9-methylhypoxanthine
SMILES: C=12C(NC=NC1N(C=N2)C)=O
Compound: 7-methylhypoxanthine
SMILES: C=12C(NC=NC1N=CN2C)=O
Compound: gamma-octalactone
SMILES: C1(OC(=O)CC1)CCCC
Compound: 3-methylhypoxanthine
SMILES: C=12C(N=CN(C1N=CN2)C)=O
Compound: gamma-decalactone
SMILES: C1(OC(=O)CC1)CCCCCC
Compound: geranyl isobutyrate
SMILES: O(C\C=C(\CCC=C(C)C)/C)C(=O)C(C)C
Compound: (Z)-3-amino-2-methylacrylic acid
SMILES: OC(/C(=C\N)/C)=O
Compound: aromandendrene
SMILES: C12C(C1CCC(C3C2C(CC3)C)=C)(C)C
Compound: hexahydrofarnesyl acetone
SMILES: O=C(CCCC(CCCC(CCCC(C)C)C)C)C
Compound: alpha-D-Man3Me-(1->4)-alpha-D-Man3Me
SMILES: [C@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)OC)O)OC)O)O
Compound: 1,3,3'-tri-O-methyl-4alpha-mannobiose
SMILES: [C@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)OC)O)OC)O)OC
Compound: PE(24:1(15Z)/18:4(6Z,9Z,12Z,15Z))
SMILES: C([C@@](COC(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)(OC(CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)[H])OP(=O)(O)OCCN
Compound: Asn-Arg
SMILES: C(=O)([C@@H](N)CC(=O)N)N[C@H](C(=O)O)CCCNC(=N)N
Compound: 3-hydroxy-3-(3,4-dihydroxyphenyl)propanoyl-CoA(4-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC(C=4C=CC(=C(C4)O)O)O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: L-lyxonate
SMILES: OC[C@@H]([C@H]([C@H](C([O-])=O)O)O)O
Compound: alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc6S-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d18:1/18:0)
SMILES: [C@H]1(O[C@@H]([C@@H]([C@@H]([C@H]1O)O[C@]2(O[C@]([C@@H]([C@H](C2)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(O)=O)O)CO)O[C@H]3[C@@H]([C@H]([C@@H](O[C@@H]3COS(=O)(=O)O)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@@H]4O)CO)O[C@H]5[C@@H]([C@H]([C@@H](O[C@@H]5CO)OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)CCCCCCCCCCCCCCCCC)O)O)O)NC(=O)C)O[C@@H]6O[C@H]([C@H]([C@H]([C@@H]6O)O)O)C
Compound: deoxycholic acid 3-glucuronide
SMILES: C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3(CC[C@@]2(C[C@@H](C1)O[C@@H]5O[C@@H]([C@@H](O)[C@@H]([C@H]5O)O)C(O)=O)[H])[H])(CC[C@]4([H])[C@@H](CCC(O)=O)C)[H])C)O)[H])C
Compound: D-lyxonate
SMILES: C([C@H]([C@@H]([C@@H](C(=O)[O-])O)O)O)O
Compound: 3a,7b,21-trihydroxy-5b-cholanoic acid
SMILES: [C@]12(CC[C@H](CC2C[C@@H](C3C4[C@](CCC13)(C(CC4)[C@@H](C(CCC(O)=O)O)O)C)O)O)C
Compound: 7beta-hydroxy-3-oxo-5alpha-cholan-24-oic acid
SMILES: O[C@@H]1[C@]2([C@]3([C@@]([C@](CC3)([C@@H](CCC(O)=O)C)[H])(CC[C@@]2([C@@]4([C@@](C1)(CC(=O)CC4)[H])C)[H])C)[H])[H]
Compound: indolylacryloylglycine
SMILES: O=C(NCC(O)=O)\C=C\C=1C=2C(NC1)=CC=CC2
Compound: 19-hydroxydeoxycorticosterone
SMILES: OC[C@@]12C3C(C4[C@@]([C@H](CC4)C(=O)CO)(CC3)C)CCC1=CC(=O)CC2
Compound: 6-ketoestriol
SMILES: O[C@@H]1[C@@]2([C@]([C@]3([C@](CC2)(C4=C(C(=O)C3)C=C(O)C=C4)[H])[H])(C[C@H]1O)[H])C
Compound: 16-sinapoyloxypalmitic acid
SMILES: O(CCCCCCCCCCCCCCCC(O)=O)C(=O)/C=C/C1=CC(OC)=C(O)C(OC)=C1
Compound: 16-sinapoyloxypalmitate
SMILES: O(CCCCCCCCCCCCCCCC([O-])=O)C(=O)/C=C/C1=CC(OC)=C(O)C(OC)=C1
Compound: quercetin 3-O-gentiotetroside
SMILES: [C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)OC[C@H]2O[C@H]([C@@H]([C@H]([C@@H]2O)O)O)OC[C@H]3O[C@H]([C@@H]([C@H]([C@@H]3O)O)O)OC[C@H]4O[C@H]([C@@H]([C@H]([C@@H]4O)O)O)OC5=C(OC6=CC(=CC(=C6C5=O)O)O)C=7C=C(C(=CC7)O)O
Compound: alpha-Neu5d5N;1,5-lactam-(2->3)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc6S-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d18:1/18:0)
SMILES: [C@H]1(O[C@@H]([C@@H]([C@@H]([C@H]1O)O[C@@]23O[C@]([C@@H]([C@H](C2)O)NC3=O)([C@@H]([C@@H](CO)O)O)[H])O)CO)O[C@H]4[C@@H]([C@H]([C@@H](O[C@@H]4COS(=O)(=O)O)O[C@@H]5[C@H]([C@@H](O[C@@H]([C@@H]5O)CO)O[C@H]6[C@@H]([C@H]([C@@H](O[C@@H]6CO)OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)CCCCCCCCCCCCCCCCC)O)O)O)NC(=O)C)O[C@@H]7O[C@H]([C@H]([C@H]([C@@H]7O)O)O)C
Compound: apigenin-7-O-gentiobioside
SMILES: C12=CC(=CC(=C1C(C=C(O2)C=3C=CC(=CC3)O)=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O
Compound: L-canaline zwitterion
SMILES: C(C[C@@H](C([O-])=O)[NH3+])ON
Compound: alpha-Neu5d5N;1,5-lactam-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc6S-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d18:1/18:0)
SMILES: [C@H]1(O[C@@H]([C@@H]([C@@H]([C@H]1O)O[C@@]23O[C@]([C@@H]([C@H](C2)O)NC3=O)([C@@H]([C@@H](CO)O)O)[H])O)CO)O[C@H]4[C@@H]([C@H]([C@@H](O[C@@H]4COS(=O)(=O)O)O[C@@H]5[C@H]([C@@H](O[C@@H]([C@@H]5O)CO)O[C@H]6[C@@H]([C@H]([C@@H](O[C@@H]6CO)OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)CCCCCCCCCCCCCCCCC)O)O)O)NC(=O)C)O
Compound: alpha-Neu5d5N;1,5-lactam-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc6SO3Na-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-O{[2-(C14H29)]C16H32}
SMILES: [C@H]1(O[C@@H]([C@@H]([C@@H]([C@H]1O)O[C@@]23O[C@]([C@@H]([C@H](C2)O)NC3=O)([C@@H]([C@@H](CO)O)O)[H])O)CO)O[C@H]4[C@@H]([C@H]([C@@H](O[C@@H]4COS(=O)(=O)[O-])O[C@@H]5[C@H]([C@@H](O[C@@H]([C@@H]5O)CO)O[C@H]6[C@@H]([C@H]([C@@H](O[C@@H]6CO)OC[C@@H](CCCCCCCCCCCCCC)CCCCCCCCCCCCCC)O)O)O)NC(=O)C)O.[Na+]
Compound: curcumin 4'-O-beta-D-gentiotrioside
SMILES: O(C=1C(=CC(\C=C\C(CC(\C=C\C=2C=C(C(=CC2)O)OC)=O)=O)=CC1)OC)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O)O)O
Compound: curcumin 4'-O-beta-D-gentiotetraside
SMILES: O([C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O)O)O)O)O)O)C=5C(=CC(=CC5)/C=C/C(CC(/C=C/C=6C=C(C(O)=CC6)OC)=O)=O)OC
Compound: alpha-Neu5d5N;1,5-lactam-(2->3)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc6SO3Na-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-O{[2-(C14H29)]C16H32}
SMILES: [C@H]1(O[C@@H]([C@@H]([C@@H]([C@H]1O)O[C@@]23O[C@]([C@@H]([C@H](C2)O)NC3=O)([C@@H]([C@@H](CO)O)O)[H])O)CO)O[C@H]4[C@@H]([C@H]([C@@H](O[C@@H]4COS(=O)(=O)[O-])O[C@@H]5[C@H]([C@@H](O[C@@H]([C@@H]5O)CO)O[C@H]6[C@@H]([C@H]([C@@H](O[C@@H]6CO)OC[C@@H](CCCCCCCCCCCCCC)CCCCCCCCCCCCCC)O)O)O)NC(=O)C)O[C@@H]7O[C@H]([C@H]([C@H]([C@@H]7O)O)O)C.[Na+]
Compound: (4R)-4,5-dihydroxy-3-oxopentanal
SMILES: O=CCC(=O)[C@H](O)CO
Compound: genistin 7-O-gentiobioside
SMILES: C12=C(C(C(C3=CC=C(O)C=C3)=CO1)=O)C(=CC(=C2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O
Compound: beta-D-glucosaminyl-(1->4)-N-acetyl-D-glucosamine
SMILES: O([C@H]1[C@@H]([C@H]([C@H](O)[C@H](O1)CO)O)N)[C@@H]2[C@H](OC(O)[C@@H]([C@H]2O)NC(=O)C)CO
Compound: sesaminol
SMILES: C1[C@@]2([H])[C@@](CO[C@@H]2C=3C=CC4=C(C3)OCO4)([H])[C@H](O1)C5=CC6=C(C=C5O)OCO6
Compound: D-ribo-Hexos-3-ulose
SMILES: O[C@H]([C@H](O)CO)C(=O)[C@@H](O)C=O
Compound: 2-azelaoyl-sn-glycero-3-phosphocholine(1-)
SMILES: [O-]C(CCCCCCCC(=O)O[C@@H](COP(=O)(OCC[N+](C)(C)C)[O-])CO)=O
Compound: 2-glutaroyl-sn-glycero-3-phosphocholine(1-)
SMILES: C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(CCCC(=O)[O-])=O)CO
Compound: 2-(5-oxovaleroyl)-sn-glycero-3-phosphocholine
SMILES: C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(CCCC=O)=O)CO
Compound: 2-(9-oxononanoyl)-sn-glycero-3-phosphocholine
SMILES: O([C@H](CO)COP(OCC[N+](C)(C)C)(=O)[O-])C(=O)CCCCCCCC([H])=O
Compound: sesaminol 2-O-beta-D-glucoside
SMILES: C1[C@@]2([H])[C@@](CO[C@@H]2C=3C=CC4=C(C3)OCO4)([H])[C@H](O1)C5=CC6=C(C=C5O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)OCO6
Compound: sesaminol 2-O-beta-D-gentiobioside
SMILES: C1[C@@]2([H])[C@@](CO[C@@H]2C=3C=CC4=C(C3)OCO4)([H])[C@H](O1)C5=CC6=C(C=C5O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)OCO6
Compound: 7-O-methylmyricetin
SMILES: C=12C=C(C=C(C1C(C(=C(O2)C=3C=C(C(=C(C3)O)O)O)O)=O)O)OC
Compound: quercetin 3-O-[(6-O-caffeoyl-beta-D-glucosyl)-(1->2)-beta-D-glucoside]
SMILES: [C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)COC(/C=C/C2=CC=C(C(=C2)O)O)=O)O)O)O)O[C@H]3[C@@H](O[C@@H]([C@H]([C@@H]3O)O)CO)OC=4C(C=5C(=CC(=CC5OC4C6=CC=C(C(=C6)O)O)O)O)=O
Compound: myricetin 3-O-[(6-O-trans-4-coumaroyl-beta-D-glucosyl)-(1->2)-alpha-L-rhamnoside]
SMILES: C1=C(C=C(C2=C1OC(=C(C2=O)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(/C=C/C5=CC=C(C=C5)O)=O)O)O)O)C6=CC(=C(C(=C6)O)O)O)O)O
Compound: dihydroouabagenin
SMILES: O[C@H]1C[C@H]([C@]2([C@@](C1)(CC[C@]3([C@]4(CC[C@@H]([C@]4(C[C@H]([C@]23[H])O)C)C5COC(C5)=O)O)[H])O)CO)O
Compound: mupirocin(1-)
SMILES: [C@H]1([C@@H]([C@H](CO[C@H]1C\C(=C\C(OCCCCCCCCC([O-])=O)=O)\C)C[C@]2([C@](O2)([H])[C@@H](C)[C@H](C)O)[H])O)O
Compound: trospium
SMILES: [N+]12([C@]3(C[C@H](OC(C(C4=CC=CC=C4)(C5=CC=CC=C5)O)=O)C[C@@]1(CC3)[H])[H])CCCC2
Compound: 2-hydroxymelatonin
SMILES: C=1C=C(C=C2C(=C(NC12)O)CCNC(=O)C)OC
Compound: N-oleoylethanolamine phosphate
SMILES: C(CCCCCCC/C=C\CCCCCCCC)(NCCOP(O)(=O)O)=O
Compound: digoxin(1-)
SMILES: O([C@@H]1C[C@@]2([C@](CC1)([C@@]3([C@@](CC2)([C@@]4([C@]([C@@H](C3)O)([C@H](CC4)C5=CC(O[CH-]5)=O)C)O)[H])[H])C)[H])[C@@H]6O[C@@H]([C@H]([C@H](C6)O)O[C@@H]7O[C@@H]([C@H]([C@H](C7)O)O[C@@H]8O[C@@H]([C@H]([C@H](C8)O)O)C)C)C
Compound: digitoxin(1-)
SMILES: C1C[C@@H](C[C@@]2([C@]1([C@@]3([C@@](CC2)([C@@]4([C@](CC3)([C@](CC4)(C=5[CH-]OC(C5)=O)[H])C)O)[H])[H])C)[H])O[C@H]6C[C@@H]([C@@H]([C@H](O6)C)O[C@@H]7O[C@@H]([C@H]([C@H](C7)O)O[C@H]8C[C@@H]([C@@H]([C@H](O8)C)O)O)C)O
Compound: digoxigenin(1-)
SMILES: C1C[C@@H](C[C@@]2([C@]1([C@@]3([C@@](CC2)([C@@]4([C@]([C@@H](C3)O)([C@](CC4)(C=5[CH-]OC(C5)=O)[H])C)O)[H])[H])C)[H])O
Compound: ouabain(1-)
SMILES: O1[C@H]([C@@H]([C@H]([C@H]([C@@H]1O[C@H]2C[C@H]([C@]3([C@@](C2)(CC[C@]4([C@]5(CC[C@@H]([C@]5(C[C@H]([C@]34[H])O)C)C=6[CH-]OC(C6)=O)O)[H])O)CO)O)O)O)O)C
Compound: ouabagenin(1-)
SMILES: O[C@H]1C[C@H]([C@]2([C@@](C1)(CC[C@]3([C@]4(CC[C@@H]([C@]4(C[C@H]([C@]23[H])O)C)C=5[CH-]OC(C5)=O)O)[H])O)CO)O
Compound: (Z)-3-butylidene-7-hydroxyphthalide
SMILES: CCC\C=C1/OC(=O)c2c(O)cccc12
Compound: AS1842856
SMILES: C=1(C2=C(C=C(C1F)NC3CCCCC3)N(C=C(C2=O)C(O)=O)CC)N
Compound: S-benzyl-L-cysteinylglycine zwitterion
SMILES: C(C=1C=CC=CC1)SC[C@@H](C(NCC([O-])=O)=O)[NH3+]
Compound: S-benzyl-L-cysteine zwitterion
SMILES: C(C=1C=CC=CC1)SC[C@@H](C([O-])=O)[NH3+]
Compound: S-(1-hydroxy-3-methylhexan-3-yl)-L-cysteinylglycine zwitterion
SMILES: CCCC(SC[C@@H](C(NCC([O-])=O)=O)[NH3+])(C)CCO
Compound: S-(1-hydroxy-3-methylhexan-3-yl)-L-cysteine zwitterion
SMILES: CCCC(SC[C@@H](C([O-])=O)[NH3+])(C)CCO
Compound: (R)-(+)-perillyl alcohol
SMILES: C=1C[C@@](CCC1CO)(C(=C)C)[H]
Compound: (S)-methcathinone
SMILES: C=1C=C(C=CC1)C([C@@H](NC)C)=O
Compound: D-cystine zwitterion
SMILES: C([C@H]([NH3+])CSSC[C@H](C(=O)[O-])[NH3+])(=O)[O-]
Compound: 5-hydroperoxy-(6E,8Z,11Z,14Z,17Z)-icosapentaenoate(1-)
SMILES: C(CCCC([O-])=O)(/C=C/C=C\C/C=C\C/C=C\C/C=C\CC)OO
Compound: 7-hydroperoxy-(4Z,8E,10Z,13Z,16Z,19Z)-docosahexaenoate(1-)
SMILES: C(C([O-])=O)C/C=C\CC(/C=C/C=C\C/C=C\C/C=C\C/C=C\CC)OO
Compound: neophytadiene
SMILES: C(CCCC(CCCC(C=C)=C)C)(CCCC(C)C)C
Compound: mupirocin calcium (anhydrous)
SMILES: [Ca++].[H][C@@]1(C[C@H]2CO[C@@H](C\C(C)=C\C(=O)OCCCCCCCCC([O-])=O)[C@H](O)[C@@H]2O)O[C@@]1([H])[C@@H](C)[C@H](C)O.[H][C@@]1(C[C@H]2CO[C@@H](C\C(C)=C\C(=O)OCCCCCCCCC([O-])=O)[C@H](O)[C@@H]2O)O[C@@]1([H])[C@@H](C)[C@H](C)O
Compound: methyl 3,4,5-trihydroxybenzoate
SMILES: OC1=CC(=CC(O)=C1O)C(OC)=O
Compound: trilobatin
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC(O)=C(C(O)=C2)C(=O)CCC3=CC=C(O)C=C3)CO
Compound: alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-beta-D-Glcp6S
SMILES: O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COS(O)(=O)=O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O[C@@H]3O[C@H]([C@H]([C@H]([C@@H]3O)O)O)C)O)O
Compound: (5Z,8Z)-icosadienoate(1-)
SMILES: [O-]C(CCC/C=C\C/C=C\CCCCCCCCCCC)=O
Compound: (5S)-hydroperoxy-(6E,8Z)-icosadienoate(1-)
SMILES: [O-]C(CCC[C@@H](/C=C/C=C\CCCCCCCCCCC)OO)=O
Compound: (5S)-hydroperoxy-(12S)-hydroxy-(6E,8Z,10E,14Z)-icosatetraenoate(1-)
SMILES: C(=C/[C@H](C/C=C\CCCCC)O)\C=C/C=C/[C@H](CCCC(=O)[O-])OO
Compound: norrubrofusarin(1-)
SMILES: C12=C(C(=C3C(=C1)OC(=CC3=O)C)[O-])C(=CC(=C2)O)O
Compound: ustilaginoidin A(2-)
SMILES: C12=C(C(=C3C(=C1)OC(=CC3=O)C)[O-])C(=CC(O)=C2C=4C5=C(C(=C6C(=C5)OC(=CC6=O)C)[O-])C(=CC4O)O)O
Compound: PC(P-18:1(9Z)/22:5(4Z,7Z,10Z,13Z,16Z))
SMILES: C([C@@](CO/C=C\CCCCCC/C=C\CCCCCCCC)(OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(P-18:1(9Z)/22:5(7Z,10Z,13Z,16Z,19Z))
SMILES: C([C@@](CO/C=C\CCCCCC/C=C\CCCCCCCC)(OC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PE(14:1(9Z)/22:1(13Z))
SMILES: C([C@@](COC(CCCCCCC/C=C\CCCC)=O)(OC(CCCCCCCCCCC/C=C\CCCCCCCC)=O)[H])OP(=O)(O)OCCN
Compound: PE(18:1(11Z)/18:1(11Z))
SMILES: C([C@@](OC(=O)CCCCCCCCC/C=C\CCCCCC)([H])COC(=O)CCCCCCCCC/C=C\CCCCCC)OP(=O)(O)OCCN
Compound: PE(20:3(5Z,8Z,11Z)/20:2(11Z,14Z))
SMILES: C([C@@](COC(CCC/C=C\C/C=C\C/C=C\CCCCCCCC)=O)(OC(CCCCCCCCC/C=C\C/C=C\CCCCC)=O)[H])OP(=O)(O)OCCN
Compound: PE(20:3(8Z,11Z,14Z)/20:2(11Z,14Z))
SMILES: [C@](COC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)(OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)([H])COP(OCCN)(O)=O
Compound: PE(20:3(8Z,11Z,14Z)/20:3(8Z,11Z,14Z))
SMILES: [C@](COC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)(OC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)([H])COP(OCCN)(O)=O
Compound: PE(22:2(13Z,16Z)/18:4(6Z,9Z,12Z,15Z))
SMILES: [C@](COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)(OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)([H])COP(OCCN)(O)=O
Compound: PE(22:2(13Z,16Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
SMILES: [C@](COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)(OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)([H])COP(OCCN)(O)=O
Compound: PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:2(13Z,16Z))
SMILES: [C@](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)(OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)([H])COP(OCCN)(O)=O
Compound: PE(P-16:0/20:3(5Z,8Z,11Z))
SMILES: C([C@@](CO/C=C\CCCCCCCCCCCCCC)(OC(CCC/C=C\C/C=C\C/C=C\CCCCCCCC)=O)[H])OP(=O)(O)OCCN
Compound: PE(P-18:1(9Z)/18:2(9Z,12Z))
SMILES: C([C@@](CO/C=C\CCCCCC/C=C\CCCCCCCC)(OC(CCCCCCC/C=C\C/C=C\CCCCC)=O)[H])OP(=O)(O)OCCN
Compound: PG(16:1(9Z)/16:0)
SMILES: [H][C@@](COP(O)(=O)OC[C@@](COC(=O)CCCCCCC/C=C\CCCCCC)(OC(=O)CCCCCCCCCCCCCCC)[H])(CO)O
Compound: bencarbazone
SMILES: C=1(C=C(C(=CC1C(=S)N)F)N2N=C(N(C2=O)C)C(F)(F)F)NS(CC)(=O)=O
Compound: 2-[(ethanesulfonyl)amino]-5-fluoro-4-[4-methyl-5-oxo-3-(trifluoromethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]benzene-1-carbothioamide
SMILES: C=1(C=C(N(N1)CC(=O)N2CCC(CC2)C3=NC(=CS3)C=4CC(ON4)C=5C(=CC=CC5Cl)OS(C)(=O)=O)C(F)F)C(F)F
Compound: (R)-fluoxapiprolin
SMILES: C=1(C=C(N(N1)CC(=O)N2CCC(CC2)C3=NC(=CS3)C=4C[C@@](ON4)(C=5C(=CC=CC5Cl)OS(C)(=O)=O)[H])C(F)F)C(F)F
Compound: (S)-fluoxapiprolin
SMILES: C=1(C=C(N(N1)CC(=O)N2CCC(CC2)C3=NC(=CS3)C=4C[C@](ON4)(C=5C(=CC=CC5Cl)OS(C)(=O)=O)[H])C(F)F)C(F)F
Compound: 2,4,7,9-tetrahydroxy-6-methyl-8-(2-methylbut-3-en-2-yl)-1-oxo-1H-phenalen-3-olate
SMILES: C1=2C=3C(=C(C(=C1O)C(C=C)(C)C)O)C(C(=C(C3C(=CC2C)O)[O-])O)=O
Compound: 7,8,9-trihydroxy-4-methyl-2-(2-methylbut-3-en-2-yl)-1,3-dioxo-2,3-dihydro-1H-phenalen-6-olate
SMILES: C1=2C=3C(C(C(C1=O)C(C=C)(C)C)=O)=C(C(=C(C3C(=CC2C)[O-])O)O)O
Compound: (2'R)-atrovenetin(1-)
SMILES: C12=C3C(=C(C4=C1O[C@@H](C4(C)C)C)O)C(C(=C(C3=C(C=C2C)O)[O-])O)=O
Compound: 5-amino-1-(5-phospho-D-ribosyl)imidazole-4-thiocarboxamide(2-)
SMILES: N1([C@@H]2O[C@@H]([C@H]([C@H]2O)O)COP([O-])(=O)[O-])C(=C(C(N)=S)N=C1)N
Compound: deoxyherqueinone(1-)
SMILES: C12=C3C(=C(C4=C1O[C@@H](C4(C)C)C)O)C(C(=C(C3=C(C=C2C)O)[O-])OC)=O
Compound: 6-mercaptopurine riboside 5'-phosphate(2-)
SMILES: O1[C@@H]([C@H]([C@H]([C@@H]1N2C=NC3=C2N=CNC3=S)O)O)COP([O-])([O-])=O
Compound: herqueinone(1-)
SMILES: C=12C3=C(C([C@]4(C1O[C@@H](C4(C)C)C)O)=O)C(=C(C(=C3C(C=C2C)=O)[O-])OC)O
Compound: PIP2[3',4'](16:0/18:0)
SMILES: [C@@H]1(C(C(C([C@H](C1O)OP(=O)(O)O)OP(=O)(O)O)O)O)OP(OC[C@@](COC(CCCCCCCCCCCCCCC)=O)(OC(CCCCCCCCCCCCCCCCC)=O)[H])(O)=O
Compound: herquline A(1+)
SMILES: [H][C@@]12C[C@@]3([H])CCC(=O)[C@@]4([H])[C@@]3([H])N1C[C@]([H])(CC1=C[C@@]4([H])C(=O)CC1)[NH+](C)C2
Compound: 4-{[(2S,5S)-5-[(4-hydroxyphenyl)methyl]-2,5-dihydropyrazin-2-yl]methyl}phenol(1+)
SMILES: C=1[C@@H](N=C[C@@H]([NH+]1)CC=2C=CC(=CC2)O)CC=3C=CC(=CC3)O
Compound: (S,S)-2,5-di-(p-hydroxybenzyl)piperazine(1+)
SMILES: C1[C@@H](NC[C@@H]([NH2+]1)CC=2C=CC(=CC2)O)CC=3C=CC(=CC3)O
Compound: alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc
SMILES: O([C@H]1[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]1CO)O[C@H]2[C@H](O)[C@@H](NC(=O)C)C(O[C@@H]2CO)O)[C@@H]3O[C@@H]([C@@H](O)[C@H](O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@@H]4O[C@H]5O[C@@H]([C@@H](O)[C@H](O)[C@@H]5O[C@H]6O[C@@H]([C@@H](O)[C@H](O)[C@@H]6O)CO)CO)CO)[C@@H]3O)CO[C@H]7O[C@@H]([C@@H](O)[C@H](O[C@H]8O[C@@H]([C@@H](O)[C@H](O)[C@@H]8O[C@H]9O[C@@H]([C@@H](O)[C@H](O)[C@@H]9O)CO)CO)[C@@H]7O)CO
Compound: alpha-D-Manp-(1->6)-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc
SMILES: O1[C@@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)C(O[C@@H]2CO)O)[C@H](NC(=O)C)[C@@H](O)[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@@H]3O)CO[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@@H]4O)CO)[C@H]1CO
Compound: Glc(a1-3)Glc(a1-3)Man(a1-2)Man(a1-2)Man(a1-3)[Man(a1-2)Man(a1-3)[Man(a1-2)Man(a1-6)]Man(a1-6)]Man(b1-4)GlcNAc(b1-4)GlcNAc
SMILES: O([C@@H]1[C@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]2CO)O[C@H]3[C@H](O)[C@@H](NC(=O)C)C(O[C@@H]3CO)O)O[C@@H]([C@H]1O)CO[C@H]4O[C@@H]([C@@H](O)[C@H](O[C@H]5O[C@@H]([C@@H](O)[C@H](O)[C@@H]5O[C@H]6O[C@@H]([C@@H](O)[C@H](O)[C@@H]6O)CO)CO)[C@@H]4O)CO[C@H]7O[C@@H]([C@@H](O)[C@H](O)[C@@H]7O[C@H]8O[C@@H]([C@@H](O)[C@H](O)[C@@H]8O)CO)CO)[C@H]9O[C@@H]([C@@H](O)[C@H](O)[C@@H]9O[C@H]%10O[C@@H]([C@@H](O)[C@H](O)[C@@H]%10O[C@H]%11O[C@@H]([C@@H](O)[C@H](O[C@H]%12O[C@@H]([C@@H](O)[C@H](O[C@H]%13O[C@@H]([C@@H](O)[C@H](O)[C@H]%13O)CO)[C@H]%12O)CO)[C@@H]%11O)CO)CO)CO
Compound: beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc
SMILES: O1[C@@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)C(O[C@@H]2CO)O)[C@H](NC(=O)C)[C@@H](O)[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@@H]3O)CO)[C@H]1CO
Compound: alpha-D-Manp-(1->6)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-2-D-GlcpNAc
SMILES: O([C@H]1[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]1CO)O[C@H]2[C@H](O)[C@@H](NC(=O)C)C(O[C@@H]2CO)O)[C@@H]3O[C@@H]([C@@H](O)[C@H](O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@@H]4O[C@H]5O[C@@H]([C@@H](O)[C@H](O)[C@@H]5O[C@H]6O[C@@H]([C@@H](O)[C@H](O)[C@@H]6O)CO)CO)CO)[C@@H]3O)CO[C@H]7O[C@@H]([C@@H](O)[C@H](O)[C@@H]7O)CO
Compound: alpha-D-Manp-(1->3)-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc
SMILES: CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O
Compound: beta-D-Glc-(1->4)-GlcNAc
SMILES: CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O
Compound: Glc(a1-3)Man(a1-2)Man(a1-2)Man(a1-3)[Man(a1-2)Man(a1-3)[Man(a1-2)Man(a1-6)]Man(a1-6)]Man(b1-4)GlcNAc(b1-4)GlcNAc
SMILES: O([C@@H]1[C@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]2CO)O[C@H]3[C@H](O)[C@@H](NC(=O)C)C(O[C@@H]3CO)O)O[C@@H]([C@H]1O)CO[C@H]4O[C@@H]([C@@H](O)[C@H](O[C@H]5O[C@@H]([C@@H](O)[C@H](O)[C@@H]5O[C@H]6O[C@@H]([C@@H](O)[C@H](O)[C@@H]6O)CO)CO)[C@@H]4O)CO[C@H]7O[C@@H]([C@@H](O)[C@H](O)[C@@H]7O[C@H]8O[C@@H]([C@@H](O)[C@H](O)[C@@H]8O)CO)CO)[C@H]9O[C@@H]([C@@H](O)[C@H](O)[C@@H]9O[C@H]%10O[C@@H]([C@@H](O)[C@H](O)[C@@H]%10O[C@H]%11O[C@@H]([C@@H](O)[C@H](O[C@H]%12O[C@@H]([C@@H](O)[C@H](O)[C@H]%12O)CO)[C@@H]%11O)CO)CO)CO
Compound: Glc(a1-2)Glc(a1-3)Glc(a1-3)Man(a1-2)Man(a1-2)Man(a1-3)[Man(a1-2)Man(a1-3)[Man(a1-2)Man(a1-6)]Man(a1-6)]Man(b1-4)GlcNAc(b1-4)GlcNAc
SMILES: O([C@@H]1[C@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]2CO)O[C@H]3[C@H](O)[C@@H](NC(=O)C)C(O[C@@H]3CO)O)O[C@@H]([C@H]1O)CO[C@H]4O[C@@H]([C@@H](O)[C@H](O[C@H]5O[C@@H]([C@@H](O)[C@H](O)[C@@H]5O[C@H]6O[C@@H]([C@@H](O)[C@H](O)[C@@H]6O)CO)CO)[C@@H]4O)CO[C@H]7O[C@@H]([C@@H](O)[C@H](O)[C@@H]7O[C@H]8O[C@@H]([C@@H](O)[C@H](O)[C@@H]8O)CO)CO)[C@H]9O[C@@H]([C@@H](O)[C@H](O)[C@@H]9O[C@H]%10O[C@@H]([C@@H](O)[C@H](O)[C@@H]%10O[C@H]%11O[C@@H]([C@@H](O)[C@H](O[C@H]%12O[C@@H]([C@@H](O)[C@H](O[C@H]%13O[C@@H]([C@@H](O)[C@H](O)[C@H]%13O[C@H]%14O[C@@H]([C@@H](O)[C@H](O)[C@H]%14O)CO)CO)[C@H]%12O)CO)[C@@H]%11O)CO)CO)CO
Compound: 4-iodophenylalanine
SMILES: IC=1C=CC(CC(C(O)=O)N)=CC1
Compound: rubrofusarin(1-)
SMILES: O1C2=C(C(C=C1C)=O)C(=C3C(=CC(=CC3=C2)OC)O)[O-]
Compound: (S,S)-2,5-di-(p-hydroxybenzyl)piperazine
SMILES: C1[C@@H](NC[C@@H](N1)CC=2C=CC(=CC2)O)CC=3C=CC(=CC3)O
Compound: deoxyherqueinone
SMILES: C12=C3C(=C(C4=C1O[C@@H](C4(C)C)C)O)C(C(=C(C3=C(C=C2C)O)O)OC)=O
Compound: 1,2,3,4,6-pentakis-O-galloyl-beta-D-glucose(1-)
SMILES: [C@@H]1(COC(=O)C=2C=C(C(=C(C2)O)O)O)[C@@H](OC(C=3C=C(C(=C(C3)O)O)O)=O)[C@H](OC(C=4C=C(C(=C(C4)O)O)O)=O)[C@H]([C@@H](O1)OC(=O)C5=CC(=C(C(=C5)O)[O-])O)OC(=O)C=6C=C(C(=C(C6)O)O)O
Compound: tellimagrandin II(1-)
SMILES: [C@@H]12COC(=O)C=3C(=C(C(=C(C3)O)O)O)C4=C(C(O[C@H]1[C@H](OC(C=5C=C(C(=C(C5)O)O)O)=O)[C@H]([C@@H](O2)OC(=O)C6=CC(=C(C(=C6)O)[O-])O)OC(=O)C=7C=C(C(=C(C7)O)O)O)=O)C=C(C(=C4[O-])O)O
Compound: cornusiin E(2-)
SMILES: [C@@H]12COC(=O)C=3C(=C(C(=C(C3)O)O)O)C4=C(C(O[C@H]1[C@H](OC(C=5C=C(C(=C(C5)O)O)O)=O)[C@H]([C@@H](O2)OC(=O)C6=CC(=C(C(=C6)O)O)O)OC(=O)C=7C=C(C(=C(C7)O)O)O)=O)C=C(C(=C4[O-])[O-])OC8=C(C(O[C@@H]9O[C@@H]%10COC(=O)C=%11C(=C(C(=C(C%11)O)O)O)C%12=C(C(O[C@H]%10[C@H](OC(C=%13C=C(C(=C(C%13)O)O)O)=O)[C@H]9OC(=O)C=%14C=C(C(=C(C%14)O)O)O)=O)C=C(C(=C%12[O-])O)O)=O)C=C(C(=C8O)[O-])O
Compound: alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)-[beta-D-Galp-(1->3)]-alpha-D-GalpNAc
SMILES: [C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O[C@@H]2[C@H]([C@H](O[C@@H]([C@@H]2O)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@]5(O[C@@]([C@@H]([C@H](C5)O)NC(C)=O)([H])[C@@H]([C@@H](CO)O)O)C(=O)O)O)O)NC(C)=O)O)NC(C)=O
Compound: beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc6S
SMILES: [C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2COS(=O)(=O)O)O)NC(C)=O)O[C@H]3[C@H]([C@@H]([C@@H]([C@@H](O3)C)O)O)O
Compound: rubrofusarin B(1-)
SMILES: O1C=2C(=C([O-])C=3C(C2)=CC(OC)=CC3OC)C(=O)C=C1C
Compound: bifonsecin B
SMILES: C12=C(C=3C(=CC(=CC3C(=C1OC(CC2=O)(O)C)C4=C5C(=C(C=6C(=CC(=CC46)OC)OC)O)C(CC(O5)(O)C)=O)OC)OC)O
Compound: monapinone A
SMILES: C12=C(C=3C(=CC(=CC3C=C1C[C@H](OC2=O)C[C@@H](C[C@@H](CCCCC)O)O)OC)O)O
Compound: dinapinone A
SMILES: C=12C(=C3C(=C(C(=CC3=CC1C[C@H](OC2=O)C[C@@H](C[C@@H](CCCCC)O)O)OC)C4=C(C5=C(C=6C(O[C@@H](CC6C=C5C=C4OC)C[C@@H](C[C@@H](CCCCC)O)O)=O)O)O)O)O
Compound: Kaletra
SMILES: C1=CC=CC(C[C@@H](C[C@@H]([C@@H](NC(=O)COC=2C(=CC=CC2C)C)CC3=CC=CC=C3)O)NC(=O)[C@H](C(C)C)N4CCCNC4=O)=C1.[C@H](CC1=CC=CC=C1)(C[C@@H]([C@H](CC2=CC=CC=C2)NC(OCC3=CN=CS3)=O)O)NC([C@@H](NC(N(CC=4N=C(C(C)C)SC4)C)=O)C(C)C)=O
Compound: glycyldehydrophenylalanine zwitterion
SMILES: [NH3+]CC(=O)NC(C(=O)[O-])=CC=1C=CC=CC1
Compound: 2,3-didehydrophenylalanine zwitterion
SMILES: [NH3+]C(C(=O)[O-])=CC=1C=CC=CC1
Compound: 4-(indol-3-yl)butanoyl-beta-D-glucose
SMILES: C=1C=CC=C2NC=C(C12)CCCC(O[C@@H]3O[C@@H]([C@H]([C@@H]([C@H]3O)O)O)CO)=O
Compound: 1-hydroxy-3-(indol-3-ylmethyl)-6H,7H,8H-5lambda(5)-pyrrolo[1,2-a]pyrazin-5-ylium
SMILES: C1(=CNC2=C1C=CC=C2)CC=3C=[N+]4C(=C(N3)O)CCC4
Compound: (+)-malbrancheamide D(1+)
SMILES: C1=C2C(=CC(=C1Cl)Br)C3=C(N2)C([C@]4([C@@]5(C3)C[NH+]6[C@](C4)(CCC6)C(N5)=O)[H])(C)C
Compound: (+)-isomalbrancheamide D(1+)
SMILES: C1=C2C(=CC(=C1Br)Cl)C3=C(N2)C([C@]4([C@@]5(C3)C[NH+]6[C@](C4)(CCC6)C(N5)=O)[H])(C)C
Compound: (4R,6R)-6-{2-[(1S,2S,6S,8S,8aR)-6,8-dihydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl}-4-hydroxyoxan-2-one
SMILES: [C@@]12([C@@H](O)C[C@H](O)C=C1C=C[C@@H]([C@@H]2CC[C@H]3OC(C[C@@H](C3)O)=O)C)[H]
Compound: (S)-2-methylbutanoate
SMILES: [O-]C([C@H](CC)C)=O
Compound: pravastatin lactone
SMILES: [C@@]12([C@@H](OC([C@H](CC)C)=O)C[C@H](O)C=C1C=C[C@@H]([C@@H]2CC[C@H]3OC(C[C@@H](C3)O)=O)C)[H]
Compound: methyl-8-{[beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl]oxy}nonanoate
SMILES: O([C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]2O[C@@H]([C@H](O)[C@@H]([C@H]2O)O)CO)CCCCCCCCC(OC)=O
Compound: methyl 8-{[beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl]oxy}nonanoate
SMILES: O([C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O[C@@H]2O[C@H]([C@H]([C@H]([C@@H]2O)O)O)C)O[C@@H]3O[C@@H]([C@H](O)[C@@H]([C@H]3O)O)CO)CCCCCCCCC(OC)=O
Compound: methyl 8-{[alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl]oxy}nonanoate
SMILES: O([C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]2O[C@@H]([C@H](O)[C@@H]([C@H]2O[C@@H]3O[C@H]([C@H]([C@H]([C@@H]3O)O)O)C)O)CO)CCCCCCCCC(OC)=O
Compound: N-acetyl-alpha-neuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine(1-)
SMILES: OC1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@]3(O[C@@]([C@@H]([C@H](C3)O)NC(C)=O)([H])[C@@H]([C@@H](CO)O)O)C([O-])=O)O)O)NC(=O)C
Compound: N-acetyl-alpha-neuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosamine(1-)
SMILES: OC1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@]3(O[C@@]([C@@H]([C@H](C3)O)NC(C)=O)([H])[C@@H]([C@@H](CO)O)O)C([O-])=O)O)O[C@@H]4O[C@H]([C@H]([C@H]([C@@H]4O)O)O)C)NC(=O)C
Compound: methyl 8-{[N-acetyl-alpha-neuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl]oxy}nonanoate(1-)
SMILES: O([C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@]3(O[C@@]([C@@H]([C@H](C3)O)NC(C)=O)([H])[C@@H]([C@@H](CO)O)O)C([O-])=O)O)O)NC(=O)C)CCCCCCCCC(OC)=O
Compound: methyl 8-{[N-acetyl-alpha-neuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl]oxy}nonanoate(1-)
SMILES: O([C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@]3(O[C@@]([C@@H]([C@H](C3)O)NC(C)=O)([H])[C@@H]([C@@H](CO)O)O)C([O-])=O)O)O[C@@H]4O[C@H]([C@H]([C@H]([C@@H]4O)O)O)C)NC(=O)C)CCCCCCCCC(OC)=O
Compound: 4alpha-hydroxymethyl-5alpha-cholest-7-en-3beta-ol
SMILES: C1=C2[C@@]3(CC[C@@]([C@]3(CC[C@@]2([C@]4(CC[C@H](O)[C@H]([C@@]4(C1)[H])CO)C)[H])C)([C@@H](CCCC(C)C)C)[H])[H]
Compound: 4alpha-formyl-5alpha-cholest-7-en-3beta-ol
SMILES: C1=C2[C@@]3(CC[C@@]([C@]3(CCC2[C@]4(CC[C@H](O)[C@H]([C@@]4(C1)[H])C=O)C)C)([C@@H](CCCC(C)C)C)[H])[H]
Compound: 4alpha-carboxy-5alpha-cholest-7-en-3beta-ol(1-)
SMILES: C1=C2[C@@]3(CC[C@@]([C@]3(CCC2[C@]4(CC[C@H](O)[C@H]([C@@]4(C1)[H])C(=O)[O-])C)C)([C@@H](CCCC(C)C)C)[H])[H]
Compound: N-acetyl-D-leucinate
SMILES: [C@H](CC(C)C)(NC(=O)C)C([O-])=O
Compound: N-chloroacetyl-D-phenylalaninate
SMILES: C([C@@H](CC1=CC=CC=C1)NC(=O)CCl)(=O)[O-]
Compound: N-chloroacetyl-L-phenylalaninate
SMILES: C([C@H](CC1=CC=CC=C1)NC(=O)CCl)(=O)[O-]
Compound: nigerone
SMILES: C12=C(C=3C(=CC(=CC3C(=C1OC(=CC2=O)C)C4=C5C(=C(C=6C(=CC(=CC46)OC)OC)O)C(C=C(O5)C)=O)OC)OC)O
Compound: (3R,6'R)-3-hydroxy-3',4'-didehydro-beta,gamma-carotene
SMILES: C1(=C(C[C@H](CC1(C)C)O)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/[C@H]2C(C=CCC2(C)C)=C)\C)\C)/C)/C
Compound: 1-phenyl-2-hexanone
SMILES: O=C(CCCC)CC1=CC=CC=C1
Compound: 2'-methylacetophenone
SMILES: O=C(C=1C(=CC=CC1)C)C
Compound: 1-(2,3,6-trimethylphenyl)-3-buten-2-one
SMILES: O=C(CC=1C(=C(C=CC1C)C)C)C=C
Compound: N-[(3E)-hept-3-enoyl]glycine
SMILES: O=C(NCC(O)=O)C\C=C\CCC
Compound: 3-hydroxydodecanedioic acid
SMILES: C(CC(CCCCCCCCC(O)=O)O)(O)=O
Compound: 3'-hydroxy-e,e-caroten-3-one
SMILES: OC1CC(C(C(=C1)C)\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(\C=C\C=C(\C=C\C2C(CC(=O)C=C2C)(C)C)/C)/C)(C)C
Compound: 3'-O-methyl-(-)-epicatechin-5-O-sulphate
SMILES: S(O)(=O)C=1C=2CC(O)C(OC2C=C(O)C1)C3=CC(OC)=C(O)C=C3
Compound: 4-hydroxy-5-(dihydroxyphenyl)-valeric acid-O-sulphate
SMILES: C=1(C=C(C=CC1O)CC(CCC(OS(=O)(O)=O)=O)O)O
Compound: 5a-cholestane-3a,7a,12a,25-tetrol
SMILES: C1C[C@H](C[C@@]2(C[C@H]([C@@]3([C@](C[C@@H]([C@]4([C@]3(CC[C@@]4([C@@](CCCC(C)(C)O)(C)[H])[H])[H])C)O)([C@@]12C)[H])[H])O)[H])O
Compound: 5b-cholestane-3a,7a,12a,23S,25-pentol
SMILES: [C@]12([C@](C[C@@H]([C@]3([C@]1(CC[C@@]3([C@@](C[C@@H](CC(C)(C)O)O)(C)[H])[H])[H])C)O)([C@@]4([C@](C[C@H]2O)(C[C@@H](CC4)O)[H])C)[H])[H]
Compound: 5-heptadecylresorcinol
SMILES: C1(=CC(=CC(=C1)CCCCCCCCCCCCCCCCC)O)O
Compound: 5-hydroxyoct-5-enoylglycine
SMILES: O/C(/CCCC(=O)NCC(O)=O)=C\CC
Compound: 5-tricosylresorcinol
SMILES: C1(=CC(=CC(=C1)CCCCCCCCCCCCCCCCCCCCCCC)O)O
Compound: methylarsonite
SMILES: C[As]([O-])[O-]
Compound: 13,16-docosadienoic acid
SMILES: C(CCCCCCCCC(O)=O)CC/C=C/C/C=C/CCCCC