mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[N+](C)(C)c1ccc(cc1)\N=N\c1ccc(cc1)[N+](C)(C)C</smiles> is an azobenzene derivative carrying two para-trimethylammonium substituents. Its functional parent is azobenzene. It is also related to or classified as quaternary ammonium ion .
The molecule <smiles>O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC2=CC=C([C@H]3OC4=C(C(=O)C3)C=CC(O)=C4)C=C2)CO)[C@@H]5OCC(O)([C@@H]5O)COC(=O)C=6C=7C(NC6)=CC=CC7</smiles> is Licorice glycoside E. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>OC(=O)C1(CCC1)C([O-])=O</smiles> is cyclobutane-1,1-dicarboxylate(1-). It is a conjugate acid of cyclobutane-1,1-dicarboxylate(2-). It is also related to or classified as dicarboxylic acid monoanion.
The molecule <smiles>C[C@H](C(=O)[O-])C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is pentaanion of (R)-methylmalonyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions. It has a role as a human metabolite. It is a conjugate base of a (R)-methylmalonyl-CoA.
The molecule <smiles>C([C@@](O)(C)C#N)CCCC</smiles> is optically active cyanohydrin that can be produced using the (S)-hydroxynitrile lyase from Manihot esculenta (https://doi.org/doi:10.1002/anie.199604371). It is also related to or classified as cyanohydrin .
The molecule <smiles>CC1=C(C=CC(=C1)C2=CC=C(C=C2)OC(F)(F)F)COC3=CC=CC=C3C4=NC(=CC=C4)N5C(=C(C=N5)C(=O)O)C(F)(F)F</smiles> is a biphenyl that is 1,1'-biphenyl substituted by a methyl group at position 3, a (2-{6-[4-carboxy-5-(trifluoromethyl)-1H-pyrazol-1-yl]pyridin-2-yl}phenoxy)methyl group at position 4 and by a trifluoromethoxy at position 4'. It is a potent guanylate cyclase activator. It has a role as a soluble guanylate cyclase activator and an antihypertensive agent. It is a member of biphenyls, an aromatic ether, a member of pyridines, a member of pyrazoles, a monocarboxylic acid and an organofluorine compound.
The molecule <smiles>[H][C@@]1(CC[C@]2(C)[C@]1([H])CC[C@]1([H])[C@@](C)(CCC(O)=O)[C@@H](CC[C@@]21C)C(C)=C)[C@]1(C)CC[C@H](O1)C(C)(C)O</smiles> is eichlerianic acid. It has the role of metabolite. It is also related to or classified as diterpene glycoside.
The molecule <smiles>[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP(O)(O)=O)[C@H](N)[C@@H](O)[C@@H]3O)[C@H](N)[C@@H](O)[C@@H]2O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)CO</smiles> is an amino tetrasaccharide consisting of two 3-deoxy-D-manno-oct-2-ulose residues and two glucosamine residues (one at the reducing end) in a linear sequence, with a phosphate group at the reducing end. Corresponds to the core oligosaccahride isolated from Salmonella minnesota strain R 595. It is also related to or classified as amino tetrasaccharide.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC1[C@@H]([C@H](C([C@H]([C@H]1O)OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])O)OC(=O)CCCCCCCCCCCCCCC</smiles> is a 1-phosphatidyl-1D-myo-inositol 3,4,5-trisphosphate(7-) in which the phosphatidyl acyl groups at positions 1 and 2 are both specified as hexadecanoyl (palmitoyl). It is a conjugate base of a 1,2-dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,4,5-trisphosphate).
The molecule <smiles>C([C@@](O)(C)C#N)CCC</smiles> is optically active cyanohydrin that can be produced using the (S)-hydroxynitrile lyase from Manihot esculenta (https://doi.org/doi:10.1002/anie.199604371). It is also related to or classified as cyanohydrin .
The molecule <smiles>COC1=CC(=CC(=C1OC)OC)C[C@@H]2COC[C@H]2CC3=CC4=C(C=C3)OCO4</smiles> is a lignan that consists of tetrahydrofuran substituted by a 5-methyl-1,3-benzodioxole group at position 3 and a 3,4,5-trimethoxybenzyl group at position 4 (the 3S,4S stereoisomer). It has a role as an antineoplastic agent and a metabolite. It is a member of benzodioxoles, a cyclic acetal, a lignan and a member of methoxybenzenes.
The molecule <smiles>[H][C@]12CC[C@]3([H])[C@@](C)(CCC(O)=O)[C@@H](CC[C@@]3(C)[C@]1(C)CC[C@]1(CC[C@H](O[C@]21[H])C(C)(C)O)C(=O)OC)C(C)(C)O</smiles> is 17,24-epoxy-25-hydroxy-21-methoxy-3,4-secobaccharane. It has the role of metabolite. It is also related to or classified as steroid acid.
The molecule <smiles>NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O</smiles> is A synthetic nonapeptide comprising cysteinyl, phenylalanyl, phenylalanyl, glutaminyl, asparaginyl, cysteinyl, prolyl, lysyl, and glycinamide residues in sequence, with a disulfide bridge joining the two cysteine residues. Its antidiuretic effects are less than those of vasopressin. It is used as a vasoconstrictor in local anaesthetic injections for dental use, and is an ingredient of preparations that have been used for treatment of pain and inflammation of the mouth. It has the role of vasoconstrictor agent. It has the role of vasopressin receptor agonist. It is also related to or classified as heterodetic cyclic peptide.
The molecule <smiles>CCC(C)O</smiles> is A secondary alcohol that is butane substituted by a hydroxy group at position 2. It is also related to or classified as secondary alcohol .
The molecule <smiles>OC(=O)C1(CCC1)C(O)=O</smiles> is cyclobutane-1,1-dicarboxylic acid. It is a conjugate acid of cyclobutane-1,1-dicarboxylate(1-). It is also related to or classified as cyclobutanedicarboxylic acid.
The molecule <smiles>C([C@@](O)(C)C#N)CC</smiles> is optically active cyanohydrin that can be produced using the (S)-hydroxynitrile lyase from Manihot esculenta (https://doi.org/doi:10.1002/anie.199604371). It is also related to or classified as cyanohydrin .
The molecule <smiles>C/C=C(\\C)/C=C/C=C/[C@@H]([C@@H](C)[C@H]([C@@H](C)CCC1=C(C(=O)C2=C(O1)C(=C(C=C2OC)OC)O)C)OC)OC</smiles> is a member of the class of chromones that is isolated from Stigmatella aurantiaca Sg a15. It has a role as a bacterial metabolite and a quinol oxidation site inhibitor. It is a member of chromones, a member of phenols, an aromatic ether and an olefinic compound.
The molecule <smiles>[H][C@]12CC[C@]3([H])[C@@]4(C)CCC(=O)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@@]1(C)CC[C@H](O[C@]21[H])C(C)(C)O</smiles> is 17,24-epoxy-25-hydroxybaccharan-3-one. It has the role of metabolite. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>[H][C@@]1(O[C@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO</smiles> is A glycosylglucose where the glycosyl component is D-glycero-alpha-D-manno-heptopyranose attached via an alpha-(1->6)-linkage; the epitope of the lipooligosaccharide isolated from Haemophilus ducreyi strain ITM 2665. It has the role of epitope. It is also related to or classified as glycosylglucose.
The molecule <smiles>CNC(=O)CCC(=O)C(=O)O</smiles> is a 2-oxo monocarboxylic acid. It derives from a 2-oxoglutaramic acid. It is a conjugate acid of a N-methyl-2-oxoglutaramate.
The molecule <smiles>OC(CCCCCCC([O-])=O)CC([O-])=O</smiles> is A dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of 3-hydroxysebacic acid.  It is also related to or classified as 3-hydroxydicarboxylate(2-) . It is also related to or classified as dicarboxylic acid dianion . It is also related to or classified as 3-hydroxysebacate.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@@H]2[C@H]([C@H](O[C@@H]([C@H]2O)COP(=O)(O)OCCCCCN)O[C@H](CO)C(=O)O)NC(=O)C)COP(=O)(O)OCCCCCN)O)O</smiles> is a disaccharide derivative comprising two N-acetyl-alpha-D-glucosamine residues linked (1->3), with a 6-aminopentylphospho group linked to each O-6 and with the anomeric carbon at the reducing end linked (1->2) to the O-2 of D-glyceric acid.
The molecule <smiles>CC(C)C1=CC2=C(CO)C(=O)C[C@@H](O)[C@]2(C)CC1</smiles> is 4,6-Diene-1beta,14-dihydroxyeudesma-3-one. It has the role of metabolite. It is also related to or classified as eudesmane sesquiterpenoid.
The molecule <smiles>CC(S)C1=C(C)C2=Cc3c(C(C)S)c(C)c4C=C5C(C)=C(CCC(O)=O)C6=[N+]5[Fe--]5(n34)n3c(=CC1=[N+]25)c(C)c(CCC(O)=O)c3=C6</smiles> is A ferroheme coordination complex bearing 1-sulfanylethyl substituents at the 8- and 13-positions. It has the role of cofactor. It is a conjugate acid of ferroheme c(2-). It is also related to or classified as ferroheme.
The molecule <smiles>CC(C)=CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is A 3-oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 7-methyl-3-oxooct-6-enoic acid. It has the role of mouse metabolite. Its functional parent is 7-methyl-3-oxooctanoic acid. It is a conjugate acid of 7-methyl-3-oxooct-6-enoyl-CoA(4-). It is also related to or classified as 3-oxo-fatty acyl-CoA .
The molecule <smiles>C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CCC(=O)C4)C)C)[C@H]([C@@H]([C@@H](C)C(C)C)O)O</smiles> is 6-Deoxoteasterone in which the hydroxy group at position 3 has been oxidised to the corresponding ketone. It is a brassinosteroid, a 22-hydroxy steroid, a 23-hydroxy steroid and a 3-oxo-5alpha-steroid. It derives from a teasterone.
The molecule <smiles>FC(F)(F)C1=CC2=NC=CC(SCCCCCN3C=NC(CN4CCOCC4)=C3)=C2C=C1</smiles> is A member of the class of quinolines that is quinoline substituted by (5-{4-[(morpholin-4-yl)methyl]-1H-imidazol-1-yl}pentyl)sulfanediyl and trifluoromethyl groups at positions 4 and 7, respectively. It is a Rac inhibitor that inhibits both Rac1 and Rac1b. It has the role of Rac1 inhibitor. It has the role of antineoplastic agent.    It is also related to or classified as organofluorine compound . It is also related to or classified as imidazoles, quinolines, aryl sulfide, morpholines, tertiary amino compound.
The molecule <smiles>CSCCCCCC(=NO)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N</smiles> is an S-substituted glutathione in which the thiol hydrogen of glutathoine has been replaced by a 6-methylthiohexylhydroximoyl group. It has a role as a Brassica napus metabolite. It is a S-substituted glutathione and a N-hydroxyimidothioate.
The molecule <smiles>[H][C@@]1(CC[C@]2(C)[C@]1([H])CC[C@]1([H])[C@@]3(C)CCC(=O)OC(C)(C)[C@]3([H])CC[C@@]21C)[C@]1(C)CC[C@H](O1)C(C)(C)O</smiles> is 20S,24S-epoxy-25-hydroxy-A-homo-4-oxadammaran-3-one. It has the role of metabolite. It is also related to or classified as triterpenoid saponin.
The molecule <smiles>[H][C@@]1(O[C@H](O[C@@H]2[C@@H](C[C@@](O)(O[C@]2([H])[C@H](O)CO)C(O)=O)O[C@@]2(C[C@@H](O)[C@@H](O)[C@]([H])(O2)[C@H](O)CO)C(O)=O)[C@@H](O)[C@@H](O[C@H]2O[C@@]([H])([C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](CO)OP(O)(=O)OCCN)[C@@H]1O)[C@@H](O)CO</smiles> is A branched amino hexasaccharide corresponding to part of the lipooligosaccharide from Neisseria meningitidis. It is also related to or classified as amino oligosaccharide.
The molecule <smiles>C[C@H]1C2=NC3=CC=CC=C3C(=O)N2[C@@H](C(=O)N1)CC4=CNC5=CC=CC=C54</smiles> is a fumiquinazoline that consists of pyrazino[2,1-b]quinazoline-3,6(1H,4H)-dione bearing a methyl substituent at position 1 and an indol-3-yl group at position 4. It is a pyrazinoquinazoline, a fumiquinazoline and a member of indoles.
The molecule <smiles>OC1[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[C@]3(O[C@]([C@@H]([C@H](C3)O)NC(C)=O)([C@@H]([C@H](O)CO)O)[H])C([O-])=O)O)O)O)NC(=O)C</smiles> is major species at pH 7.3. It is also related to or classified as organosulfate oxoanion .
The molecule <smiles>CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C[C@H](O2)C3=CC=C(C=C3)O)C</smiles> is a trihydroxyflavanone that is (S)-naringenin having a prenyl group at position 8. It has a role as a platelet aggregation inhibitor and a plant metabolite. It is a trihydroxyflavanone, a member of 4'-hydroxyflavanones and a (2S)-flavan-4-one. It derives from a (S)-naringenin. It is a conjugate acid of a sophoraflavanone B(1-).
The molecule <smiles>[H][C@@]1(CC[C@]2(C)[C@]1([H])CC[C@]1([H])[C@@]3(C)CCC(=O)OC(C)(C)[C@]3([H])CC[C@@]21C)[C@@]1(C)CC[C@H](O1)C(C)(C)O</smiles> is rel-20R,24S-epoxy-25-hydroxy-A-homo-4-oxadammaran-3-one. It has the role of metabolite. It is also related to or classified as triterpenoid saponin.
The molecule <smiles>CC(=O)N[C@@H](CCCC[NH3+])C([O-])=O</smiles> is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of N(2)-acetyl-L-lysine; major species at pH 7.3. It has the role of human metabolite. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>C([C@@H]1[C@H]([C@H](C(O1)/N=C(/CNC=O)\\N)O)O)OP(=O)(O)O</smiles> is a N-glycosyl compound, a ribose monophosphate and a carboxamidine. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a 2-formamido-N(1)-(5-O-phosphonato-D-ribosyl)acetamidine.
The molecule <smiles>OC1[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[C@]3(O[C@]([C@@H]([C@H](C3)O)NC(C)=O)([C@@H]([C@H](O[C@]4(O[C@]([C@@H]([C@H](C4)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(=O)[O-])CO)O)[H])C([O-])=O)O)O)O)NC(=O)C</smiles> is major species at pH 7.3. It is also related to or classified as organosulfate oxoanion .
The molecule <smiles>C1[C@@H](NC2=C(N1)N=C(NC2=O)N)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]</smiles> is dianion of (6S)-5,6,7,8-tetrahydrofolic acid arising from deprotonation of both carboxylic acid functions. It has a role as a human metabolite and a cofactor. It is a conjugate base of a (6S)-5,6,7,8-tetrahydrofolic acid.
The molecule <smiles>[H][C@]12CC[C@]3([H])[C@@]4(C)CCC(=O)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@]1(O)CC[C@H](O[C@]21[H])C(C)(C)O</smiles> is 17,24-epoxy-20alpha,25-dihydroxy-21-norbaccharan-3-one. It has the role of metabolite. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1OP(O)(O)=O)(OC[C@H]1O[C@@H](OC[C@H]2O[C@H](OP(O)(O)=O)[C@H](N)[C@@H](O)[C@@H]2O)[C@H](N)[C@@H](O)[C@@H]1OP(O)(O)=O)C(O)=O)[C@H](O)CO</smiles> is an amino trisaccharide consisting of a 3-deoxy-D-manno-oct-2-ulose residue and two glucosamine residues (one at the reducing end) in a linear sequence, with three phosphate groups attached. Isolated from the lipopolysaccharide obtained from Haemophilus influenzae. It is also related to or classified as amino trisaccharide.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoic acid. It is an unsaturated fatty acyl-CoA and a very long-chain fatty acyl-CoA. It is a conjugate acid of a (2E,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoyl-CoA(4-).
The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H]([C@@H](O[C@H]([C@@H]3O)O)C)O)C)O)O)O)NC(=O)CC(C)(C)O</smiles> is a linear amino tetrasaccharide comprising 2-O-demethyl-beta-anthrose at the non-reducing end and two alpha-L-rhamnose units joined by sequential (1->3)- and (1->2)-linkages.
The molecule <smiles>[H][C@]12CC[C@]3([H])[C@@]([H])(CCCC3(C)C)[C@]1(C)CC[C@@](C)(CC)C2</smiles> is rosane. It is also related to or classified as diterpene . It is also related to or classified as terpenoid fundamental parent.
The molecule <smiles>C(C[C@@H](C(=O)N[C@H](CCC(=O)O)C(=O)O)N)CN</smiles> is a dipeptide obtained by formal condensation of the carboxy group of L-ornithine with the amino group of D-glutamic acid. It is a constituent of bacterial peptidoglycan type A4beta. It derives from a L-ornithine and a D-glutamic acid.
The molecule <smiles>[H][C@@]1(CO[C@H](OC)[C@H](Oc2cc(OC)c3c(O[C@]4([C@@H]([C@H]([C@@H](O)[C@@]34O)C(=O)OC)c3ccccc3)c3ccc(OC)cc3)c2)O1)[C@@H](O)CO</smiles> is 2''',5'''-diepisilvestrol. It has the role of metabolite. It is also related to or classified as flavagline.
The molecule <smiles>[H][C@@]1(O[C@@](C[C@@H](OP(O)(O)=O)[C@H]1O)(OC[C@H]1O[C@@H](OC[C@H]2O[C@H](OP(O)(O)=O)[C@H](N)[C@@H](O)[C@@H]2O)[C@H](N)[C@@H](O)[C@@H]1OP(O)(O)=O)C(O)=O)[C@H](O)CO</smiles> is an amino trisaccharide consisting of a 3-deoxy-D-manno-oct-2-ulose residue and two glucosamine residues (one at the reducing end) in a linear sequence, with three phosphate groups attached. Isolated from the lipopolysaccharide obtained from Haemophilus influenzae. It is also related to or classified as amino trisaccharide.
The molecule <smiles>C=1(C=CSC1)[C@H](O)C#N</smiles> is optically active cyanohydrin that can be produced using the (S)-hydroxynitrile lyase from Manihot esculenta (https://doi.org/doi:10.1002/anie.199604371). It is also related to or classified as cyanohydrin .
The molecule <smiles>C1=COC(=C1)C2=NN3C(=N2)C4=C(C=CC(=C4)Cl)N=C3N</smiles> is a member of the class of triazoloquinazolines that is [1,2,4]triazolo[1,5-c]quinazoline substited at positions 2, 5 and 9 by furan-2-yl, amino and chloro groups respectively. A potent antagonist at adenosine A1 and adenosine A2A receptors. It has a role as an adenosine A1 receptor antagonist, an adenosine A2A receptor antagonist, a central nervous system stimulant and an antineoplastic agent. It is a triazoloquinazoline, an organochlorine compound, a member of furans, a biaryl, an aromatic amine and a primary amino compound.
The molecule <smiles>[H][C@@]1(CO[C@H](OC)[C@H](Oc2cc(OC)c3c(O[C@]4([C@@H]([C@H]([C@@H](O)[C@@]34O)C(=O)OC)c3ccccc3)c3ccc(OC)cc3)c2)O1)[C@H](O)CO</smiles> is 2'''-episilvestrol. It has the role of metabolite. It is also related to or classified as flavagline.
The molecule <smiles>Cc1c(CCC([O-])=O)c2C=c3c(\C=C\C([O-])=O)c(C)c4=CC5=[N+]6C(=CC7=[N+]8C(=Cc1n2[Fe--]68n34)C(=O)[C@]7(C)CC([O-])=O)C(=O)[C@]5(C)CC([O-])=O</smiles> is A cyclic tetrapyrrole anion arising from deprotonation of the four carboxy groups of ferroheme d1; major species at pH 7.3. It is also related to or classified as tetracarboxylic acid anion, cyclic tetrapyrrole anion.
The molecule <smiles>[O-]C(C(C(=O)[O-])CC)=O</smiles> is A dicarboxylic acid dianion resulting from the removal of a proton from both of the carboxylic acid groups of ethylmalonic acid.  It is also related to or classified as dicarboxylic acid dianion . It is also related to or classified as ethylmalonate.
The molecule <smiles>C=1C=CSC1[C@H](O)C#N</smiles> is optically active cyanohydrin that can be produced using the (S)-hydroxynitrile lyase from Hevea brasiliensis (https://doi.org/10.1016/0040-4020(96)00354-7). It is also related to or classified as cyanohydrin .
The molecule <smiles>C[C@H](CCC(C(C)C)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C</smiles> is an oxysterol that is cholesterol which is substituted by a hydroxy group at position 24. It is a 24-hydroxy steroid, an oxysterol and a 3beta-hydroxy-Delta(5)-steroid. It derives from a cholesterol.
The molecule <smiles>CCCC(=O)c1c(O)c(Cc2c(O)c3C=CC(C)(C)Oc3c(C(=O)CCC)c2O)c(O)c(CC2=C(O)C(C)(C\C=C(/C)CCC=C(C)C)C(O)=C(C(C)=O)C2=O)c1O</smiles> is Yungensin G. It has the role of metabolite. It is also related to or classified as 1-benzopyran.
The molecule <smiles>CC(C)Cc1ccc(cc1)[C@H](C)C(O)=O</smiles> is dexibuprofen. It has the role of non-steroidal anti-inflammatory drug. It has the role of non-narcotic analgesic. It is also related to or classified as ibuprofen .
The molecule <smiles>C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H]([C@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C</smiles> is a cholanic acid conjugate anion that is the conjugate base of tauro-beta-muricholic acid arising from deprotonation of the sulfonate OH group; major species at pH 7.3. It has a role as a rat metabolite and a human metabolite. It is a cholanic acid conjugate anion and an organosulfonate oxoanion. It is a conjugate base of a tauro-beta-muricholic acid.
The molecule <smiles>C([C@@H](C(=O)O)O)O</smiles> is an optically active form of glyceric acid having L-configuration. It is a glyceric acid and a (2S)-2-hydroxy monocarboxylic acid. It is an enantiomer of a D-glyceric acid.
The molecule <smiles>C[C@H]1C[C@@]2(OC(C)=O)[C@@H]([C@H]3O[C@]3(C)CC[C@H]3[C@@H](\C=C(C)\C2=O)C3(C)C)[C@H]1O</smiles> is A  lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It is also related to or classified as epoxide . It is also related to or classified as acetate ester . It is also related to or classified as lathyrane diterpenoid.
The molecule <smiles>CC(C)([C@H]1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)O</smiles> is a marmesin with R-configuration. It has a role as a plant metabolite, a rat metabolite and a xenobiotic metabolite. It is an enantiomer of a (+)-marmesin.
The molecule <smiles>C[C@H]1C[C@@]2(O)[C@@H]([C@H]3O[C@]3(C)CC[C@H]3[C@@H](\C=C(C)\C2=O)C3(C)C)[C@H]1OC(C)=O</smiles> is A lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It is also related to or classified as tertiary alpha-hydroxy ketone . It is also related to or classified as epoxide . It is also related to or classified as acetate ester . It is also related to or classified as lathyrane diterpenoid.
The molecule <smiles>C1=NC2=C(N1)C(=S)N=C(N2)N</smiles> is a 2-aminopurine that is the 6-thiono derivative of 2-amino-1,9-dihydro-6H-purine. Incorporates into DNA and inhibits synthesis. Used in the treatment of leukaemia. It has a role as an antineoplastic agent, an antimetabolite and an anticoronaviral agent.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](O)CO</smiles> is A 3-acyl-sn-glycerol in which the acyl group is specified as palmitoyl (hexadecanoyl). It has the role of metabolite. It is also related to or classified as 3-acyl-sn-glycerol . It is also related to or classified as 1-monopalmitoylglycerol .
The molecule <smiles>C[C@H]1C[C@@]2(OC(C)=O)[C@@H]([C@H]3O[C@]3(C)CC[C@H]3[C@@H](\C=C(C)\C2=O)C3(C)C)[C@H]1OC(C)=O</smiles> is A  lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It is also related to or classified as epoxide . It is also related to or classified as acetate ester . It is also related to or classified as lathyrane diterpenoid.
The molecule <smiles>C1(=C(NC(=O)N1)O)NC(=O)N</smiles> is an imidazolidinone that is imidazolin-2-one substituted at positions 4 and 5 by hydroxy and ureido groups respectively. It is a member of ureas and an imidazolidinone. It derives from a hydantoin. It is a tautomer of an allantoin.
The molecule <smiles>CN1CCCC(=O)N(C[C@@H]2[C@@H](CC[C@H](O2)CCOC3=C(C1=O)C=C(C=C3)C#N)OC)C</smiles> is LSM-41246. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCC#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)C4=CN=CC=C4</smiles> is (6S,7S,8S)-8-(hydroxymethyl)-4-[oxo(3-pyridinyl)methyl]-7-(4-pent-1-ynylphenyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(C)C)C(O)=O</smiles> is A dipeptide formed from L-isoleucine and L-leucine residues. It has the role of metabolite. It is also related to or classified as dipeptide .
The molecule <smiles>[H][C@]12C[C@H](O)[C@@]3([H])[C@@]45CO[C@](O)([C@@H](O)[C@]4([H])C(C)(C)CC[C@@H]5OC(C)=O)[C@]3(C1)C(=O)[C@@H]2COC</smiles> is Adenolin E. It has the role of metabolite. It is also related to or classified as kaurane diterpenoid.
The molecule <smiles>C1=CC(=C(C=C1/C=C\\C(=O)OC(C(CC(=O)[O-])C(=O)[O-])C(=O)[O-])O)O</smiles> is tricarboxylate anion of 2-caffeoylisocitric acid; major species at pH 7.3. It is a conjugate base of a 2-caffeoylisocitric acid.
The molecule <smiles>[Li+].[Li+].[Li+].O.O.O.O.OC(CC([O-])=O)(CC([O-])=O)C([O-])=O</smiles> is A hydrate that is the tetrahydrate form of lithium citrate. It is used as a source of lithium for the treatment of anxiety disorders, bipolar disorder, and depression. It has the role of antidepressant. It is also related to or classified as hydrate.