mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C12=C(NC=C1C([H])=O)C=CC=C2</smiles> is A heteroarenecarbaldehyde that is indole in which the hydrogen at position 3 has been replaced by a formyl group. It has the role of marine metabolite. It has the role of plant metabolite. It has the role of human xenobiotic metabolite. It has the role of bacterial metabolite. It is also related to or classified as indoles, indole alkaloid, heteroarenecarbaldehyde.
The molecule <smiles>OC(=O)CC1(OC(=O)C=C1)C(O)=O</smiles> is A 5-oxo-2-furylacetic acid having a carboxy group at the 2-position. It is a conjugate acid of 2-(carboxylatomethyl)-5-oxo-2,5-dihydro-2-furoate(2-). It is also related to or classified as 5-oxo-2-furylacetic acid, furoic acid.
The molecule <smiles>O=C1C=2O[C@@H]([C@H](O)[C@@H](C2C(=O)C3=C1C=CC(=C3)O)O)C</smiles> is Acaromycin A. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>Oc1cc(cc(O)c1O)-c1cc(=O)c2c(O)cc([O-])cc2o1</smiles> is the conjugate base of tricetin arising from selective deprotonation of the 7-OH position; major species at pH 7.3. It is also related to or classified as flavonoid oxoanion.
The molecule <smiles>[Hg]</smiles> is elemental mercury of oxidation state zero. It has the role of neurotoxin. It is also related to or classified as elemental mercury.
The molecule <smiles>C1=CC=C(C=C1)C(=O)/C=C/S(=O)(=O)C2=CC=CC=C2</smiles> is a sulfone that is 1-phenyl-2-propenone with a phenylsulfonyl group at position 3. It has a role as a metabolite. It is a sulfone, an enone and an aromatic ketone.
The molecule <smiles>CCC(C)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO</smiles> is an ultra-long-chain primary fatty alcohol that is tetratriacontan-1-ol substituted by a methyl group at position 32. It derives from a tetratriacontan-1-ol.
The molecule <smiles>C[C@]12CCC[C@]3([C@@H]1[C@](C(=O)C4=CC5=C(C=CC(=C5C=C43)O)O)(OC2)O)C</smiles> is an organic heteropentacyclic compound comprising (2aS,5aR,8aR,8bS)-8a-hydroxy-2a,5a-dimethyldecahydro-8H-naphtho[1,8-bc]furan-8-one ortho-fused to C-6 and C-7 of naphthalene-1,4-diol. An antiplasmodial drug isolated from New Caledonian deep water sponge. It has a role as a metabolite and an antiplasmodial drug. It is a cyclic ketone, an organic heteropentacyclic compound, a cyclic hemiketal and a polyphenol. It derives from a naphthalene-1,4-diol.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CNC</smiles> is N-[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CC=C(C=C1)CC2=NC(=CN=C2NC(=O)CC3=CC=C(C=C3)OS(=O)(=O)O)C4=CC=C(C=C4)OS(=O)(=O)O</smiles> is a member of the class of pyrazines in which the pyrazine ring is substituted at positions 2, 3, and 5 by [4-(sulfooxy)phenyl]acetamido, benzyl, and 4-(sulfooxy)phenyl groups, respectively. It has a role as a member of oxidized luciferins. It is an aryl sulfate and a member of pyrazines. It is a conjugate acid of an oxidized Watasenia luciferin(2-).
The molecule <smiles>O(C(=O)CCC/C=C/CCCCCCCC)[C@H](CC([O-])=O)C[N+](C)(C)C</smiles> is an O-tetradecenoyl-L-carnitine obtained by formal condensation of the carboxy group of (5E)-tetradecenoic acid with the hydroxy group of L-carnitine. It has the role of rat metabolite. It is also related to or classified as O-tetradecenoyl-L-carnitine .
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)S(=O)(=O)C</smiles> is N-[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(methylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC[C@H]1CCC[C@H](CC[C@@H]([C@H](C(=O)NCCC1)C)O[C@H]2[C@@H]([C@@H]([C@@H]([C@@H](O2)C)O)N)O)C</smiles> is a lactam that is 4-hydroxyazacyclotetradecan-2-one substituted by an ethyl group at position 11, methyl groups at position 3 and 7 and a 3-amino-3,6-dideoxy-alpha-L-talopyranosyl moiety at position 4 via a glycosyl linkage (the 3R,4S,7R,11S stereoisomer). It is isolated from the fermentation broth of an unidentified actinomycete species and exhibits potent inhibitory activity against influenza A virus. It has a role as an antimicrobial agent, an EC 3.2.1.18 (exo-alpha-sialidase) inhibitor and a metabolite. It is an aminoglycoside, a lactam and a macrocycle.
The molecule <smiles>[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@H](CN2CC=C)C(=O)N(CCCN(C)C)C(=O)NCC</smiles> is an N-acylurea that is (8R)-ergoline-8-carboxamide in which the hydrogen attached to the piperidine nitrogen (position 6) is substituted by an allyl group and the hydrogens attached to the carboxamide nitrogen are substituted by a 3-(dimethylamino)propyl group and an N-ethylcarbamoyl group. A dopamine D2 receptor agonist, cabergoline is used in the management of Parkinson's disease and of disorders associated with hyperprolactinaemia. It has the role of antineoplastic agent. It has the role of antiparkinson drug. It has the role of dopamine agonist. It is also related to or classified as N-acylurea.
The molecule <smiles>O1C=2C3=C(OC(C=C3)(C)C)C=C(O)C2C(=O)C=4C(OC5=C(C14)C=CC(O)=C5)C=C(C)C</smiles> is an extended flavonoid that is cyclomulberrin in which the hydroxy group at position 10 has undergone oxidative cyclisation to position 3 of the 3-methylbut-2-en-1-yl substituent, with migration of the double bond into conjugation with the aromatic ring. It is a moderate inhibitor of acetylcholinesterase (IC50 = 16.2 - 36.6 muM), and a  strong inhibitor of platelet-activating factor (PAF; 1-O-alkyl-2-acetyl-sn-glycero-3-phosphocholine) induced platelet aggregation. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor. It has the role of platelet aggregation inhibitor. It has the role of EC 1.14.18.1 (tyrosinase) inhibitor. It has the role of plant metabolite. Its functional parent is cyclomulberrin. It is also related to or classified as polyphenol, organic heteropentacyclic compound, cyclic ketone, extended flavonoid.
The molecule <smiles>CCCCCCCCCCCCCC(O)=O</smiles> is A straight-chain, fourteen-carbon, long-chain saturated fatty acid mostly found in milk fat. It has the role of human metabolite. It has the role of EC 3.1.1.1 (carboxylesterase) inhibitor. It has the role of Daphnia magna metabolite. It has the role of algal metabolite. It is a conjugate acid of tetradecanoate. It is also related to or classified as long-chain fatty acid . It is also related to or classified as straight-chain saturated fatty acid.
The molecule <smiles>COC1=NSN=C1NS(=O)(=O)C2=CC=C(C=C2)N</smiles> is a sulfonamide obtained by formal condensation of the sulfo group of 4-aminobenzenesulfonic acid with the amino group of 4-methoxy-1,2,5-thiadiazol-3-amine. It is a sulfonamide antibiotic, a member of thiadiazoles, an aromatic ether and a substituted aniline. It derives from a hydride of a 1,2,5-thiadiazole.
The molecule <smiles>[H][C@]12[C@H](CC(O)=O)[C@@](C)(CCC(O)=O)\C(N1[Co++])=C(C)\C1=N\C(=C/C3=N/C(=C(C)\C4=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(O)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(O)=O)C(C)(C)[C@@H]1CCC(O)=O</smiles> is cob(III)yrinic acid a,c diamide. It is also related to or classified as cobyrinic acid a,c diamide.
The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C(C(C3=CNC4=CC=CC=C43)C(=N)C(=O)O)C(=N)C(=O)O</smiles> is a zwitterion that is derived from 2,5-diimino-3,4-bis(indol-3-yl)hexanedioic acid by deprotonation of both carboxylic acid groups and protonation of both amino groups; major species at pH 7.3. It has a role as a bacterial metabolite. It is a tautomer of a 2,5-diimino-3,4-bis(indol-3-yl)hexanedioic acid.
The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COC[C@@H](COP([O-])([O-])=O)OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C</smiles> is dianion arising from deprotonation of the phosphate group of 2,3-bis-O-(geranylgeranyl)-sn-glycerol 1-phosphate. It is also related to or classified as 2,3-bis-O-(geranylgeranyl)-sn-glycerol 1-phospholipid anion . It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C(CC(=O)[O-])/C(=C/C(=O)[O-])/C(=O)[O-]</smiles> is tricarboxylate anion of but-1-ene-1,2,4-tricarboxylic acid; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a but-1-ene-1,2,4-tricarboxylic acid.
The molecule <smiles>[H][C@@]12C[C@H](C)[C@](O)(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C</smiles> is A 3-oxo-Delta(1),Delta(4)-steroid that is 16beta-methylpregna-1,4-diene-3,20-dione bearing hydroxy groups at the 11beta and 17alpha positions, fluorine at position 9, and a chlorine substituent at position 21. It is used as its 17alpha-propionate ester to treat various skin disorders, including exzema and psoriasis. It has the role of SMO receptor agonist. It has the role of anti-inflammatory drug. It is also related to or classified as tertiary alpha-hydroxy ketone .   It is also related to or classified as 11beta-hydroxy steroid .   It is also related to or classified as 3-oxo-Delta(1),Delta(4)-steroid . It is also related to or classified as glucocorticoid, 17alpha-hydroxy steroid, 20-oxo steroid, fluorinated steroid, chlorinated steroid.
The molecule <smiles>CCCCCCCCCCCCCCCCCCC(=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 a long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of pentadecanoic acid. It is a long-chain fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It derives from a nonadecanoic acid. It is a conjugate acid of a nonadecanoyl-CoA(4-).
The molecule <smiles>O1[C@H]([C@@H](O)C(O)C(O)[C@@H]1OC=2C(C=3OC4=C(C(=O)C3)C(O)=CC(OC)=C4OC)=C(O)C=CC2)C(O)=O</smiles> is 5,2',6'-Trihydroxy-7,8-dimethoxyflavone 2'-glucuronide. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>O1[C@@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](NC(=O)C)[C@@H](O)[C@@H](O)[C@H]1CO</smiles> is an amino disaccharide consisting of 2-acetamido-2-deoxy-beta-D-galactopyranose and D-galactopyranose residues joined in sequence by a (1->6) glycosidic bond. Its functional parent is N-acetyl-beta-D-galactosamine. Its functional parent is D-galactopyranose. It is also related to or classified as acetamides, amino disaccharide.
The molecule <smiles>OC[C@@H]1O[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is dianion of alpha-L-galactose 1-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It has the role of fundamental metabolite. It is also related to or classified as L-galactose 1-phosphate(2-) .
The molecule <smiles>C=1C=2C(C=CC1)=C(C3=C(C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C)O)O)O)COC=C3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O</smiles> is A naphthopyran that is 1H-naphtho[2,3-c]pyran-5,10-diol in which the hydroxy group at position 5 (furthest from the pyran oxygen) has been converted to the corresponding beta-D-glucoside, while that at position 10 has been converted to the corresponding 6-deoxy-beta-D-glucopyranoside (beta-D-quinovoside). It was isolated from the flowered aerial parts of the annual plant Mitracarpus scaber. It has the role of anti-inflammatory agent. It has the role of plant metabolite. It is also related to or classified as beta-D-glucoside . It is also related to or classified as naphthopyran.
The molecule <smiles>CCCCCCCCC/C=C\\CCCCC(=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 a hexadecenoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (6Z)-hexadecenoic acid. It is a hexadecenoyl-CoA, a sapienoyl bioconjugate and an 11,12-saturated fatty acyl-CoA. It derives from a sapienic acid. It is a conjugate acid of a (6Z)-hexadecenoyl-CoA(4-).
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC=2C(C3OC=4C(C(=O)C3)=C(O)C=C(OC)C4)=CC=CC2)CO</smiles> is Haplanthin. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>[H]\C(C)=C1/CN(C)[C@]2([H])Cc3c(CC[C@]1([H])[C@]2([H])C)[nH]c1ccccc31</smiles> is vobasan. It is also related to or classified as indole alkaloid fundamental parent, indole alkaloid.
The molecule <smiles>C1=CC(=C(N=C1)C(=O)O)C(=O)O</smiles> is a pyridinedicarboxylic acid that is pyridine substituted by carboxy groups at positions 2 and 3. It is a metabolite of tryptophan. It has a role as a NMDA receptor agonist, a human metabolite, a mouse metabolite and an Escherichia coli metabolite. It is a conjugate acid of a quinolinate(1-) and a quinolinate.
The molecule <smiles>CN1CCCCC1CCN1c2ccccc2Sc2ccc(cc12)S(C)=O</smiles> is A phenothiazine substituted at position 2 (para to the S atom) by a methylsulfinyl group, and on the nitrogen by a 2-(1-methylpiperidin-2-yl)ethyl group. It has the role of dopaminergic antagonist. It has the role of first generation antipsychotic. It is also related to or classified as sulfoxide . It is also related to or classified as phenothiazines, tertiary amino compound.
The molecule <smiles>[Na+].Nc1c(CC([O-])=O)cccc1C(=O)c1ccccc1</smiles> is an organic sodium salt having amfenac(1-) as the counterion. It has the role of cyclooxygenase 2 inhibitor. It has the role of cyclooxygenase 1 inhibitor. It is also related to or classified as organic sodium salt.
The molecule <smiles>CC(=CCC/C(=C/C[C@@]12C(=O)C3=C(C(=CC(=C3)O)O)C(=O)[C@@]1(O2)C)/C)C</smiles> is an organic heterotricyclic compound resulting from the formal epoxidation of the 2-3 double bond of the 1,4-naphthoquinone moiety of phosphatoquinone B. It is isolated from the culture broth of Streptomyces sp.TC-0363 and exhibits inhibitory activity against the enzyme protein tyrosine phosphatase. It has a role as a metabolite, an antimicrobial agent and an EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor. It is a member of phenols, an epoxide, a cyclic ketone and an organic heterotricyclic compound.
The molecule <smiles>[H]C(=O)C1=CC=C(C=C1)C([O-])=O</smiles> is A benzoate that is the conjugate base of 4-formylbenzoic acid arising from the deprotonation of the carboxy group; Major microspecies at pH 7.3. It is also related to or classified as benzoates.
The molecule <smiles>O=C1C2=C(O)C3=C([C@@H](O[C@@H]4O[C@H]([C@@H](O[C@@H]5O[C@H]([C@@H](O[C@@H]6O[C@H]([C@@H](O)CC6)C)[C@H](C5)O)C)[C@H](C4)N(C)C)C)[C@@](O)(CC)CC3)C(=C2C(=O)C=7C1=C(O)C=CC7)O</smiles> is Cosmomycin B. It is also related to or classified as quinone . It is also related to or classified as tetracenes.
The molecule <smiles>C1[C@@H](NC(=[NH+][C@H]1O)N)[C@H]2C(=O)NC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N/C(=C\\NC(=O)N)/C(=O)N2)CO)COP(=O)([O-])[O-])NC(=O)C[C@H](CCC[NH3+])[NH3+]</smiles> is o-phosphoviomycin protonated to pH 7.3. It is a cyclic peptide cation and an O-phospho peptide cation. It derives from a viomycin(3+). It is a conjugate acid of an O-phosphoviomycin.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCC(=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</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 (19Z,22Z,25Z,28Z)-3-oxotetratriacontatetraenoic acid. It is a 3-oxo-fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (19Z,22Z,25Z,28Z)-3-oxotetratriacontatetraenoyl-CoA(4-).
The molecule <smiles>C=1C=CC=C(C1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(O)=O)O)O)O</smiles> is A glucosiduronic acid that is beta-D-glucuronic acid in which the anomeric hydroxyl hydrogen has been replaced by a 2-hydroxyphenyl group. It has the role of mouse metabolite. Its functional parent is catechol. It is a conjugate acid of catechol beta-D-glucuronide(1-).  It is also related to or classified as phenols . It is also related to or classified as glucosiduronic acid.
The molecule <smiles>CC1=C(CC[C@]2([C@H]1CCC3=C(C(=CC(=C32)O)C(C)C)OC)C)C(=O)O</smiles> is an abietane diterpenoid with formula C21H28O4, originally isolated from Tripterygium wilfordii. It has a role as a plant metabolite. It is an alpha,beta-unsaturated monocarboxylic acid, an abietane diterpenoid, a carbotricyclic compound, a tricyclic diterpenoid, a member of phenols and a monomethoxybenzene.
The molecule <smiles>OC(=O)\C=C\CCCCC</smiles> is an olefinic fatty acid that is octanoic acid carrying a double bond at position 2 (the 2E-isomer). It has the role of animal metabolite. It is a conjugate acid of (2E)-oct-2-enoate.    It is also related to or classified as medium-chain fatty acid . It is also related to or classified as monounsaturated fatty acid, olefinic fatty acid, straight-chain fatty acid.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C</smiles> is N-[[(3S,9R,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylmethanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>NC(=C)C([O-])=O</smiles> is the conjugate base of 2-aminoacrylic acid; major species at pH 7.3. It is also related to or classified as alpha-amino-acid anion.
The molecule <smiles>COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O</smiles> is a glucosyl hydroxycinnamic acid that is the cinnamate ester obtained by the formal condensation of the carboxy group of trans-sinapic acid with the anomeric hydroxy group of beta-D-glucose. It has a role as a plant metabolite. It is a glucosyl hydroxycinnamic acid, a dimethoxybenzene, a monosaccharide derivative and a cinnamate ester. It derives from a beta-D-glucose and a trans-sinapic acid.
The molecule <smiles>FS(F)(F)(F)(F)F</smiles> is A sulfur coordination entity consisting of six fluorine atoms attached to a central sulfur atom. It is the most potent greenhouse gas currently known, with a global warming potential of 23,900 times that of CO2 over a 100 year period (SF6 has an estimated lifetime in the atmosphere of between 800 and 3,000 years). It has the role of ultrasound contrast agent. It has the role of greenhouse gas. It is also related to or classified as sulfur coordination entity.
The molecule <smiles>NC(=O)C[C@H](NC(=O)C1=CC=CC=C1)C(=O)NC1=CC=C(C=C1)[N+]([O-])=O</smiles> is an L-asparagine derivative that is L-asparagine in which the amino group undergoes formal consensation with the carboxy group of benzoic acid and in which the carboxy OH group is replaced by a (4-nitrophenyl)amino group. It is an asparaginyl endopeptidase substrate. It is also related to or classified as primary carboxamide . It is also related to or classified as secondary carboxamide . It is also related to or classified as benzamides, C-nitro compound, L-asparagine derivative.
The molecule <smiles>CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)NC(=O)N4CCNC4=O)C(=O)O)C</smiles> is a semisynthetic penicillin having a 6beta-{(2R)-2-[(2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetyl}amino side-group. It is an antibiotic used in treating infections caused by Pseudomonas aeruginosa, Escherichia coli and Haemophilus influenzae. It has a role as an antibacterial drug. It is a penicillin, a semisynthetic derivative and a penicillin allergen. It is a conjugate acid of an azlocillin(1-).
The molecule <smiles>CC1=C(C2=C(C(=C1OC)C=O)O[C@@H](CC2=O)C3=CC=CC=C3)O</smiles> is a monohydroxyflavanone that is (2S)-flavanone substituted by a hydroxy group at position 5, a methoxy group at position 7, a methyl group at position 6 and a formyl group at position 8. Isolated from Cleistocalyx operculatus, it has been shown to exhibit inhibitory effects on the viral neuraminidases from two influenza viral strains, H1N1 and H9N2. It has a role as an EC 3.2.1.18 (exo-alpha-sialidase) inhibitor and a plant metabolite. It is a monohydroxyflavanone, a monomethoxyflavanone and an aldehyde.
The molecule <smiles>CC(=[NH2+])C([O-])=O</smiles> is A zwitterion resulting from the transfer of a proton from the carboxy group to the nitrogen of 2-iminopropionic acid. It is a conjugate acid of 2-iminopropanoate. It is also related to or classified as a 2-iminiocarboxylate . It is also related to or classified as zwitterion .
The molecule <smiles>CC[C@@H](/C=C/C=C\\C/C=C\\C=C\\C=C\\[C@@H]1[C@@H](O1)CCCC(=O)O)O</smiles> is an epoxy fatty acid that is (7E,9E,11Z,14Z,16E)-icosa-7,9,11,14,16-pentaenoic acid carrying an epoxy group at position 5S and a hydroxy group at position 18S. It is an intermediate in resolvin E1 biosynthesis. It has a role as a metabolite. It is an epoxy fatty acid, a hydroxy polyunsaturated fatty acid and a long-chain fatty acid.
The molecule <smiles>CCC1=C(C)C2=[N+]3C1=Cc1c(C)c4C(=O)[C-](C(=O)OC)C5=C6[C@@H](CCC([O-])=O)[C@H](C)C7=[N+]6[Mg--]3(n1c45)n1c(=C7)c(C)c(C=C)c1=C2</smiles> is A cyclic tetrapyrrole anion arising from deprotonation of the carboxy group and the C-21 posiiton of chlorophyllide a. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as chlorophyllide(2-) . It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as cyclic tetrapyrrole anion.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)[C@@H](C)CO)C)CN(C)C</smiles> is 1-[(3S,9S,10S)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-methoxyphenyl)urea. 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[C@H]([C@@H](O1)OCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])O)O</smiles> is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#33, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#33.
The molecule <smiles>C=1(OS(O)(=O)=O)C=CC(=C(C1)O)NC(C)=O</smiles> is an aryl sulfate that is the 3-hydroxy derivative of  paracetamol sulfate. It has the role of drug metabolite. Its functional parent is paracetamol sulfate. It is a conjugate acid of 4-(acetylamino)-3-hydroxyphenyl sulfate.  It is also related to or classified as phenols . It is also related to or classified as acetamides, aryl sulfate.
The molecule <smiles>S(=O)(=O)(O[C@@H]1C(O)(O)[C@]23NC(N)=N[C@H]2[C@H](CO)N=C(N3C1)N)O</smiles> is Decarbamoylgonyautoxin-3. It has the role of marine metabolite. It is also related to or classified as organic heterotricyclic compound.
The molecule <smiles>C1=CC=C2C(=C1)C3=CC=CC=C3C2=O</smiles> is the simplest member of the class fluoren-9-ones that is 9H-fluorene bearing an oxo substituent at position 9. It has a role as a fungal xenobiotic metabolite.
The molecule <smiles>C1=CC=C(C=C1)COC2=CC=CC(=C2)C=NNC(=O)C3=CC=C(C=C3)Br</smiles> is 4-bromo-N-[(3-phenylmethoxyphenyl)methylideneamino]benzamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)N(C)C(C)=O)[C@H](C)N(C)C</smiles> is A steroid alkaloid that is 5alpha-pregnane substituted by an acetyl(methyl)amino group at position 3beta, a methyl group at position 20S, and a dimethylamino group at position 21. It has the role of EC 3.1.1.8 (cholinesterase) inhibitor. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor. It has the role of plant metabolite.   It is also related to or classified as aza-steroid . It is also related to or classified as acetamides, steroid alkaloid, tertiary amino compound.