mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <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]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[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]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is A branched amino heptasaccharide derivative that is beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc in which the mannosyl group is substituted at position 3 by a beta-D-GlcNAc-(1->2)-alpha-D-Man group and at position 6 by an alpha-D-Man-(1->2)-alpha-D-Man group. It is also related to or classified as glucosamine oligosaccharide, amino sugar, amino heptasaccharide.
The molecule <smiles>CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO.Cl.[Cl-]</smiles> is a hydrochloride obtained by combining thiamine chloride with one molar equivalent of hydrochloric acid. It is a thiamine and a hydrochloride. It contains a thiamine(2+).
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(CC(=O)N[C@H](CC1=CC=CC=C1)C(=O)N[C@H]([C@@H](C)OC2[C@@H]([C@@H]([C@@H]([C@@H](O2)C)O)O)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O[C@H]4[C@@H]([C@H]([C@H]5[C@H](O4)CO[C@](O5)(C)C(=O)O)OC)O)O)C(=O)N[C@H](C)C(=O)N[C@@H](C)COC6[C@@H]([C@@H]([C@H]([C@@H](O6)C)OC)OC)O)O</smiles> is a glycopeptidolipid antigen from clinically prominent members of the Mycobacterium avium serocomplex. It has a role as an antigen.
The molecule <smiles>CCCCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)/C=C(\\C)/C(=O)O[C@H]1[C@@H]([C@H](O[C@@H]([C@@H]1OC(=O)CCCCCCCCCCCCCCC)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)OS(=O)(=O)O)CO)O</smiles> is a sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with palmitic acid, and at the 3-position with (2E,4S,6S)-2,4,6-trimethyltetracos-2-enoic acid. It is a sulfoglycolipid and a polyacyl alpha,alpha-trehalose derivative. It derives from an alpha,alpha-trehalose.
The molecule <smiles>CC(=O)OC\C=C(/C)CC\C=C(/C)C(=O)OC\C=C(/C)CC\C=C(/C)C(O)=O</smiles> is (2E,6E)-8-{[(2E,6E)-8-acetoxy-2,6-dimethylocta-2,6-dienoyl]oxy}-2,6-dimethylocta-2,6-dienoic acid. It has the role of metabolite. It is also related to or classified as monoterpenoid.
The molecule <smiles>OC1=CC(=O)c2ccccc2C1=O</smiles> is 1,4-Naphthoquinone carrying a hydroxy function at C-2.  It is obtained from the leaves of Lawsonia inermis. It has the role of antifungal agent. It has the role of protective agent. It is also related to or classified as hydroxy-1,4-naphthoquinone.
The molecule <smiles>[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C([O-])=O)[C@]1([H])[C@@]3(C)[C@@H](O)C=C[C@@]21OC3=O</smiles> is A gibberellin carboxylic acid anion obtained by deprotonation of the carboxy group of gibberellin A3. It has the role of plant metabolite. It is also related to or classified as gibberellin carboxylic acid anion.
The molecule <smiles>CCCCCCCCCCC[C@@H](CC(=O)O)O</smiles> is a C14, long-chain hydroxy fatty acid and enantiomer of the biologically active (R)-3-hydroxytetradecanoic acid. It is a 3-hydroxy monocarboxylic acid and a hydroxy fatty acid. It derives from a tetradecanoic acid. It is a conjugate acid of a (S)-3-hydroxytetradecanoate. It is an enantiomer of a (R)-3-hydroxytetradecanoic acid.
The molecule <smiles>C[C@@]1([C@@H]2[C@@H]3C[C@@H]4C[C@@]2(C=C(C1=O)O)[C@H]([C@@]4(O3)C)O)CCC(=O)NC5=C(C=CC(=C5O)C(=O)O)O</smiles> is an aromatic amine and a monohydroxybenzoic acid. It has a role as a metabolite. It derives from a salicylic acid.
The molecule <smiles>CCC[C@@H](O)C[C@H]1OC(=O)c2c(O)c(OC)c(OC)cc2[C@H]1O</smiles> is (3R,4R)-4,8-dihydroxy-3-((R)-2-hydroxypentyl)-6,7-dimethoxyisochroman-1-one. It has the role of metabolite. It is also related to or classified as hydroxybenzoic acid.
The molecule <smiles>OC[C@H]1O[C@H](O)[C@@H](O[C@H]2O[C@H](CO)[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](O)[C@@H]1O</smiles> is alpha-D-Manp-(1->3)-alpha-D-Manp-(1->2)-D-Manp having alpha-configuration at the reducing end anomeric centre. It is also related to or classified as alpha-D-Manp-(1->3)-alpha-D-Manp-(1->2)-D-Manp . It is also related to or classified as mannotriose.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@H]1OC)C)C)C(=O)C</smiles> is 1-[(5S,6R,9S)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-(3-fluorophenyl)urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCCC)O</smiles> is an N-acylhexadecasphingosine-1-phosphocholine in which the ceramide N-acyl group is specified as hexadecanoyl (palmitoyl). It is a N-acylhexadecasphingosine-1-phosphocholine and a sphingomyelin 32:1. It derives from a hexadecanoic acid.
The molecule <smiles>C[N+]1=CC=CC(=C1)C(=O)N</smiles> is a pyridinium ion comprising nicotinamide having a methyl group at the 1-position. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It derives from a nicotinamide.
The molecule <smiles>CP(=O)(CC[C@H](C(=O)O)N)O</smiles> is a 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid that has R configuration at position 2. The enantiomer of glufosinate-P. It is an enantiomer of a glufosinate-P. It is a tautomer of a (2R)-glufosinate zwitterion.
The molecule <smiles>C\C(CC\C=C(/C)C(=O)OC\C=C(/C)CC\C=C(/C)C(O)=O)=C/CO</smiles> is (2E,6E)-8-{[(2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienoyl]oxy}-2,6-dimethylocta-2,6-dienoic acid. It has the role of metabolite. It is also related to or classified as monoterpenoid.
The molecule <smiles>O1C([C@@]2(O)CC(O[Fe-3]341(OC([C@](O)(CC(O3)=O)CC(O4)=O)=O)OC(C2)=O)=O)=O</smiles> is the complex formed between iron(III) and citrate. It has the role of Escherichia coli metabolite. Its functional parent is citric acid. It is also related to or classified as iron coordination entity.
The molecule <smiles>CCC[C@H](O)C[C@@H]1Cc2cc(OC)c(O)c(O)c2C(=O)O1</smiles> is Fusarentin 6-methyl ether. It has the role of metabolite. It is also related to or classified as hydroxybenzoic acid.
The molecule <smiles>CC1=CC2=C(C=C1N)SC3=CC(=[N+](C)C)C=CC3=N2</smiles> is an organic cation that is phenothiazin-5-ium substituted by methyl, amino and dimethylamino groups at positions 2, 3 and 7 respectively. The chloride salt is used as a histological dye.
The molecule <smiles>C1=CC=C(C=C1)C(=O)C/C=C/C(=O)C(=O)O</smiles> is a dioxo monocarboxylic acid that is 6-phenylhexa-3-enoic acid bearing oxo substituents at position3 2 and 6. It is a dioxo monocarboxylic acid, an enone and an aromatic ketone. It is a conjugate base of a 2,6-dioxo-6-phenylhexa-3-enoate(1-). It is a tautomer of a 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoic acid.
The molecule <smiles>CC1=C2C(=O)CC(OC2=C(C3=C1OC4=C(C(=C(C(=C4C(=O)O3)C)Cl)O)C=O)O)(C)C</smiles> is a member of the class of depsidones that is 3,4-dihydro-H,11H-chromeno[6,7-b][1,4]benzodioxepine substituted by a chloro group at position 9, hydroxy groups at positions 8 and 13, methyl groups at positions 2, 2, 5 and 10, oxo groups at positions 4 and 11 and a formyl group at position 7. Isolated from Chaetomium brasiliense, it exhibits cytotoxic activity. It has a role as an antineoplastic agent and a Chaetomium metabolite. It is an aldehyde, a member of depsidones, an organic heterotetracyclic compound, a polyphenol and an organochlorine compound.
The molecule <smiles>OC[C@H]1O[C@H](O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[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](O)[C@@H]1O</smiles> is alpha-D-Manp-(1->3)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-D-Manp having alpha-configuration at the reducing end anomeric centre. It is also related to or classified as alpha-D-Manp-(1->3)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-D-Manp .
The molecule <smiles>[H][Si]12O[Si]3([H])O[Si]4([H])O[Si]([H])(O1)O[Si]1([H])O[Si]5([H])O[Si]([H])(O2)O[Si]([H])(O3)O[Si]([H])(O5)O[Si]([H])(O4)O1</smiles> is A silsesquioxane cage consisting of two ten-membered rings of alternating silicon and oxygen atoms, with each silicon atom in one ring joined to a silicon in the second ring by a bridging oxygen atom and with a hydrogen atom attached to all ten silicon atoms. It is also related to or classified as silsesquioxane cage.
The molecule <smiles>CC1=NO[N+](=C1COC2=CC=CC=C2C=C3C(=O)NC(=S)N3)[O-]</smiles> is 5-[[2-[(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]methylidene]-2-sulfanylidene-4-imidazolidinone. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@H](O[C@@H]([C@@H]3O)CO)OCCCCCCC=C)NC(=O)C)CO)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)NC(=O)C)O)O)O</smiles> is a glycoside formed between the branched tetrasaccharide alpha-L-Fuc-(1->2)-[alpha-D-GalNAc-(1->3)]-beta-D-Gal-(1->3)-alpha-D-GalNAc and the alkenyl alcohol oct-7-en-1-ol. It contains an alpha-L-Fucp-(1->2)-[alpha-D-GalpNAc-(1->3)]-beta-D-Galp-(1->3)-alpha-D-GalpNAc-yl group. It derives from an oct-7-en-1-ol.
The molecule <smiles>CCN(CC)N=O</smiles> is a nitrosamine that is N-ethylethanamine substituted by a nitroso group at the N-atom. It has a role as a mutagen, a hepatotoxic agent and a carcinogenic agent.
The molecule <smiles>COc1c2OCOc2c2n(C)c3ccccc3c(=O)c2c1OC</smiles> is Melicopine. Its functional parent is acridone. It is also related to or classified as acridines.
The molecule <smiles>OC(=O)CCCCP([O-])(=O)Oc1ccc(cc1)[N+]([O-])=O</smiles> is an organophosphonate oxoanion that is a nitrophenyl phosphonate hapten and transition-state analogue derived from pentanoic acid, with affinity for the germline precursor to catalytic antibody 48G7. It has the role of epitope. It is also related to or classified as monocarboxylic acid, C-nitro compound, organophosphonate oxoanion.
The molecule <smiles>O(C1=CC(CC=C)=C(O)C=C1)C</smiles> is 4-Methoxy-2-allylphenol. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>C1=CC2=NNN=C2C=C1</smiles> is the simplest member of the class of benzotriazoles that consists of a benzene nucleus fused to a 1H-1,2,3-triazole ring. It has a role as an environmental contaminant and a xenobiotic.
The molecule <smiles>C1CN(C[C@@H]1N)C2=C(C=C3C(=O)C(=CN(C3=N2)C4=C(C=C(C=C4)F)F)C(=O)O)F</smiles> is a 7-(3-aminopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid that is the (R)-enantiomer of tosufloxacin. It is a conjugate base of a (R)-tosufloxacin(1+). It is an enantiomer of a (S)-tosufloxacin.
The molecule <smiles>CCC[C@H](O)C[C@@H]1Cc2cc(OC)c(OC)c(O)c2C(=O)O1</smiles> is Fusarentin 6,7-dimethyl ether. It has the role of metabolite. It is also related to or classified as hydroxybenzoic acid.
The molecule <smiles>C\C1=C/CC\C(C)=C\C[C@@H](CC\C(C)=C\CC1)C(C)(C)O</smiles> is A cembrane diterpenoid obtained by regio- and stereoselective hydration of the exocyclic double bond of cembrene C. It has the role of coral metabolite. It has the role of bacterial metabolite. Its functional parent is cembrene C. It is also related to or classified as tertiary alcohol . It is also related to or classified as macrocycle . It is also related to or classified as cembrane diterpenoid, olefinic compound.
The molecule <smiles>Br.Br.Clc1ccc(CNC(=N)SCCCc2c[nH]cn2)cc1</smiles> is A hydrobromide salt obtained by reaction of clobenpropit with two equivalents of hydrobromic acid. An extremely potent histamine H3 antagonist/inverse agonist (pA2 = 9.93). Also displays partial agonist activity at H4 receptors; induces eosinophil shape change with an EC50 of 3 nM. It has the role of H4-receptor agonist. It has the role of H3-receptor antagonist. It is also related to or classified as hydrobromide .
The molecule <smiles>CC/C=C\\C/C=C\\CC(/C=C/C=C\\C/C=C\\C/C=C\\CCC(=O)O)O</smiles> is a hydroxydocosahexaenoic acid that consists of (4Z,7Z,10Z,12E,16Z,19Z)-docosahexaenoic acid bearing an additional 14-hydroxy substituent. It has a role as a human xenobiotic metabolite. It is a hydroxydocosahexaenoic acid and a secondary allylic alcohol. It is a conjugate acid of a 14-HDoHE(1-).
The molecule <smiles>CC(C)C1=C[C@@]23[C@@H](O2)[C@@H]4[C@@H]5[C@@](C3=CC1=O)(CCCC5(C)C)C(=O)O4</smiles> is an abietane diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has a role as a plant metabolite. It is a diterpene lactone, an abietane diterpenoid, a cyclic terpene ketone and an epoxide.
The molecule <smiles>[H][C@@]12C[C@H](CCC)O[C@]1([H])c1cc(OC)c(O)c(O)c1C(=O)O2</smiles> is (2S,3aR,9bR)-6,7-dihydroxy-8-methoxy-2-propyl-3,3a-dihydro-2H-furo[3,2-c]isochromen-5(9bH)-one. It has the role of metabolite. It is also related to or classified as hydroxybenzoic acid.
The molecule <smiles>[H][C@]1(O[C@H](COC(=O)\C=C\c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1OC=C(C(O)=O)[C@]2([H])CC[C@](C)(O[C@@H]3O[C@H](COC(=O)\C=C\c4ccccc4)[C@@H](O)[C@H](O)[C@H]3O)[C@]12[H]</smiles> is rel-6'-O-cinnamoyl-8-O-(6'-O-cinnamoylglucopyranosyl)mussaenosidic acid. It has the role of metabolite. It is also related to or classified as terpene glycoside.
The molecule <smiles>N\C(=C/C=C/C(O)=O)C(O)=O</smiles> is A 2-aminomuconic acid in which the two double bonds adopt a 2Z,4E-configuration. It is a conjugate acid of (2Z,4E)-2-aminomuconate(2-). It is also related to or classified as 2-aminomuconic acid .
The molecule <smiles>C1CCN(CC1)C2=NC(=NC3=C2N=C(N=C3N4CCCCC4)N(CCO)CCO)N(CCO)CCO</smiles> is a pyrimidopyrimidine that is 2,2',2'',2'''-(pyrimido[5,4-d]pyrimidine-2,6-diyldinitrilo)tetraethanol substituted by piperidin-1-yl groups at positions 4 and 8 respectively. A vasodilator agent, it inhibits the formation of blood clots. It has a role as an adenosine phosphodiesterase inhibitor, an EC 3.5.4.4 (adenosine deaminase) inhibitor, a platelet aggregation inhibitor and a vasodilator agent. It is a member of piperidines, a pyrimidopyrimidine, a tertiary amino compound and a tetrol.
The molecule <smiles>C1CCC2=CC=CC=C2C1</smiles> is an ortho-fused bicyclic hydrocarbon that is 1,2,3,4-tetrahydro derivative of naphthalene. It is an ortho-fused bicyclic hydrocarbon and a member of tetralins. It derives from a hydride of a naphthalene.
The molecule <smiles>C1=CC=C(C(=C1)N)SCCCCP(=O)(O)O</smiles> is a phosphonic acid having a 4-[(2-aminophenyl)thio]butyl attached to the phosphorus; reported to have herbicidal properties. It has a role as a herbicide and an EC 4.2.1.20 (tryptophan synthase) inhibitor. It is a member of phosphonic acids, an organic sulfide and a substituted aniline.
The molecule <smiles>C([C@@H]1[C@H]([C@H]([C@@H]([C@@](O1)(CO)O)O)O)O)OP(=O)(O)O</smiles> is a ketoheptose phosphate consisting of alpha-D-sedoheptulopyranose having a phosphate group at the 7-position. It is a sedoheptulose derivative and a ketoheptose phosphate. It derives from a sedoheptulose. It is a conjugate acid of an alpha-D-sedoheptulopyranose 7-phosphate(2-).
The molecule <smiles>CN1CCN(CC1)c1ccc2ccccc2n1</smiles> is an aminoquinoline that consists of quinoline in which the hydrogen at position 2 is substituted by a 4-methylpiperazin-1-yl group. A 5-HT3 agonist. Has almost the same affinity for 5-HT3 sites as quipazine but unlike the latter, does not bind to 5-HT1B sites. It has the role of serotonergic agonist. It is also related to or classified as aminoquinoline . It is also related to or classified as N-alkylpiperazine, N-arylpiperazine.
The molecule <smiles>[Sm+3]</smiles> is A metal cation comprising samarium in the +3 oxidation state. It is also related to or classified as metal cation, samarium molecular entity.
The molecule <smiles>O=C(N1[C@H](CN[C@H](C1)CC2=CC=CC=C2)CC3=CC(OC)=C(O)C(=C3)OC)/C=C/C4=CC=CC=C4</smiles> is Hancockiamide A. Its functional parent is cinnamic acid. It is also related to or classified as olefinic compound.
The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@H](CO2)C)CCC(F)(F)F)C)OC)C</smiles> is N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3,3,3-trifluoropropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)NS(=O)(=O)[O-])OC2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)[O-])O)O)O)O)OS(=O)(=O)[O-]</smiles> is an organosulfate oxoanion that is a trianion arising from deprotonation of the O-sulfo, N-sulfo and carboxy groups of 3-D-glucuronosyl-N(2),6-disulfo-beta-D-glucosamine; major species at pH 7.3. It is an organosulfate oxoanion, an organic sulfamate oxoanion and a monocarboxylic acid anion. It is a conjugate base of a 3-D-glucuronosyl-N(2),6-disulfo-beta-D-glucosamine.
The molecule <smiles>CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O[C@H]3C[C@@H](O[C@@H]3COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O[C@H]5C[C@@H](O[C@@H]5COP(=O)(O)O[C@H]6C[C@@H](O[C@@H]6COP(=O)(O)O[C@H]7C[C@@H](O[C@@H]7COP(=O)(O)O[C@H]8C[C@@H](O[C@@H]8COP(=O)(O)O[C@H]9C[C@@H](O[C@@H]9CO)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)O</smiles> is an oligonucleotide comprised of eight thymidine residues connected via 3'->5' phosphodiester linkages. It has a role as an epitope. It contains a thymidine 5'-monophosphate residue.
The molecule <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4c(c3)oc(-c3ccc(O)c(O)c3)c(O)c4=O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> is A quercetin O-glycoside that consists of quercetin substituted by a alpha-L-rhamnopyranosyl(1->6)-beta-D-galactopyranosyl residue at position 7 via a glycosidic linkage. Isolated from Grevillea, it exhibits antimalarial activity. It has the role of metabolite. It has the role of antimalarial. It is also related to or classified as disaccharide derivative, quercetin O-glycoside.
The molecule <smiles>[H][C@]1(O[C@H](COC(=O)\C=C\c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1OC=C(C(O)=O)[C@]2([H])CC[C@@](C)(O)[C@]12[H]</smiles> is 6'-O-cinnamoylmussaenosidic acid, (rel)-. It has the role of metabolite. It is also related to or classified as terpene glycoside.
The molecule <smiles>OC(=O)Cc1ccc(O)c(c1)[N+]([O-])=O</smiles> is A monocarboxylic acid that is acetic acid carrying a 2-hydroxy-3-nitrophenyl substituent at C-2. It has the role of hapten. It is a conjugate acid of (4-hydroxy-3-nitrophenyl)acetate. It is also related to or classified as monocarboxylic acid.
The molecule <smiles>CC1=C(C=C(C=C1)N)N</smiles> is an aminotoluene that is para-toluidine with an additional amino group at position 2. It has a role as a metabolite. It derives from a p-toluidine.
The molecule <smiles>CSCCCCC=NO</smiles> is an aliphatic aldoxime resulting from the formal condensation of 5-(methylsulfanyl)pentanal with hydroxylamine. It is an aliphatic aldoxime and a methyl sulfide.
The molecule <smiles>CN(C1=CC=CC=C1)C2=C(C(=C(C(=N2)N)C#N)CC#N)C#N</smiles> is 2-amino-4-(cyanomethyl)-6-(N-methylanilino)pyridine-3,5-dicarbonitrile. It is also related to or classified as aromatic amine, tertiary amino compound.
The molecule <smiles>C1C[n+]2ccccc2-c2cccc[n+]12</smiles> is the organic cation formed formally by addition of an ethylene bridge between the nitrogen atoms of 2,2'-bipyridine. Most often available as the dibromide. It has the role of defoliant. It has the role of herbicide. It is also related to or classified as organic cation.
The molecule <smiles>CC(C)[C@@H]([C@H](C(=O)[O-])O)C(=O)[O-]</smiles> is a 3-isopropylmalate(2-). It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a (2R,3S)-3-isopropylmalic acid.
The molecule <smiles>CC1=C(C2=CC3=C(/C(=C/[O-])/C(=N3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1[N-]2)C=C)C)C(CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)O)C)CCC(=O)O)CCC(=O)O</smiles> is a doubly-charged cyclic tetrapyrrole anion obtained by deprotonation of the two pyrrole NH groups of cytoporphyrin. It is a conjugate base of a cytoporphyrin.
The molecule <smiles>O[C@@H]1[C@@H](COC(=O)\C=C\C2(O)C=CC(=O)C=C2)O[C@@H](Oc2ccc(O)cc2)[C@H](O)[C@H]1O</smiles> is A beta-D-glucoside in which the anomeric position is substituted by a 4-hydroxyphenoxy residue and at position 6 by [(2E)-3-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)prop-2-enoyl]oxy residue. Isolated from Grevillea, it exhibits antimalarial activity. It has the role of metabolite. It has the role of antimalarial. It is also related to or classified as beta-D-glucoside . It is also related to or classified as phenols .  It is also related to or classified as enoate ester . It is also related to or classified as cyclic ketone, monosaccharide derivative.
The molecule <smiles>[H][C@]12Oc3cc4OCOc4cc3[C@@]1(O)COc1cc(OC)ccc21</smiles> is A member of the class of pterocarpans that is the 3-O-methyl ether of (+)-6a-hydroxymaackiain (the 6aR,12aR stereoisomer). A phytoalexin found in pods of garden peas (Pisum sativum) and other plants of the pea family, including Tephrosia candida. It has the role of phytoalexin. It has the role of plant metabolite. Its functional parent is (+)-6a-hydroxymaackiain. It is also related to or classified as pterocarpans . It is also related to or classified as tertiary alcohol . It is also related to or classified as aromatic ether.
The molecule <smiles>C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3F)C(=O)N(C[C@H]1OC)C)C</smiles> is 2-fluoro-N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>N[C@@H](CC1=CC=C(O)C(N)=C1)C(O)=O</smiles> is an L-tyrosine derivative that is L-tyrosine substituted by an amino group at position 3 of the phenyl ring.  It is also related to or classified as phenols . It is also related to or classified as L-tyrosine derivative, substituted aniline.
The molecule <smiles>CC1=NC(=CC=C1)C2=C(N=C(N2)C(C)(C)C)C3=CC4=C(C=C3)OCO4</smiles> is a member of the class of imidazoles carrying tert-butyl, 1,3-benzodioxol-5-yl and 6-methylpyridin-2-yl substituents at positions 2, 4 and 5 respectively. It has a role as a TGFbeta receptor antagonist. It is a member of imidazoles, a benzodioxole and a member of methylpyridines.
The molecule <smiles>C1=C(C(=O)NC(=O)N1C[C@@H](C(=O)O)N)F</smiles> is an alanine derivative that is L-alanine bearing a 5-fluorouracil-1-yl substituent at position 3. A more potent and selective AMPA receptor agonist (at hGluR1 and hGluR2) than AMPA itself (Ki = 14.7, 25.1, and 1820 nM for hGluR1, hGluR2 and hGluR5 respectively). It has a role as an AMPA receptor agonist. It is an organofluorine compound, a non-proteinogenic L-alpha-amino acid and a L-alanine derivative. It derives from a uracil.
The molecule <smiles>NC(=O)C1=CN([C@@H](O)CC1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O</smiles> is A tetrahydronicotinamide adenine dinucleotide obtained by formal stereo- and regioselective hydration across the 5,6-double bond in the nicotinyl ring of NADH, with the hydroxy group located at position 6, having (S)-configuration. Its functional parent is NADH. It is a conjugate acid of (S)-NADHX(1-).  It is also related to or classified as hemiaminal . It is also related to or classified as tetrahydronicotinamide adenine dinucleotide.
The molecule <smiles>C[C@@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C</smiles> is 1-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=CCCC(CC(=O)O)(CC(=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)O)C</smiles> is the S-3-hydroxy-3-(4-methylpent-3-en-1-yl)glutaryl derivative of CoA. It derives from a coenzyme A. It is a conjugate acid of a 3-hydroxy-3-(4-methylpent-3-en-1-yl)glutaryl-CoA(5-).