mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCC/C=C/C(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)=O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#23-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-) .
The molecule <smiles>CC(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)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\c1ccccc1</smiles> is tetraanion of (E)-cinnamoyl-CoA arising from deprotonation of the phosphate and diphosphate OH groups. It is also related to or classified as acyl-CoA(4-) .
The molecule <smiles>CC(C)C(=O)NCC(=O)O</smiles> is an N-acylglycine in which the acyl group is specified as isobutryl. It has a role as a human urinary metabolite. It is a conjugate acid of a N-isobutyrylglycinate.
The molecule <smiles>O=C/1N2[C@@H](CCC2)C(\C1=C(\O)/C=C/[C@H]3[C@@]4(C=C([C@H](C)[C@]5([C@H]([C@@H]3C(=C5)C)C(=C4)C)C)C)C)=O</smiles> is PF1018. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, cyclic ketone.
The molecule <smiles>C[C@@H](O)CN</smiles> is A 1-aminopropan-2-ol that has R-configuration. It is also related to or classified as 1-aminopropan-2-ol .
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC=C(O)C=C4)COC(=O)/C=C/C5=CC=C(O)C=C5</smiles> is Terniflorin. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)CC4=CC=C(C=C4)C(F)(F)F</smiles> is N-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H](C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@H](C(C)O)NC(=O)[C@H](CCCCN)N</smiles> is an oligopeptide composed of L-lysine, L-threonine, L-tryptophan, glycine, L-asparagine, L-leucine, L-valine and L-alanine joined in sequence by peptide linkages; synthetic variant K9A of the yellow fever specific peptide epitope K9F.
The molecule <smiles>O.OP(O)(O)=O.C1CNCCN1</smiles> is piperazine phosphate. It is also related to or classified as organoammonium phosphate, piperazinium salt.
The molecule <smiles>C(C1=CC=CC=C1)(C2=CC=CC=C2)O</smiles> is A secondary alcohol that is  diphenylmethane which carries a hydroxy group at position 1. It has the role of human xenobiotic metabolite. It has the role of bacterial xenobiotic metabolite. It has the role of human urinary metabolite. It has the role of rat metabolite.  It is also related to or classified as secondary alcohol . It is also related to or classified as benzyl alcohols.
The molecule <smiles>O1[C@]23[C@]4([C@@]5(C([C@@]2([C@@]([C@@H](O)C=C3)(C1=O)C)[H])C(O)=O)C[C@@](O)(CC4)C(C5)=C)[H]</smiles> is (1R,2R,5S,8S,10R,11S,12S)-5,12-Dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylic acid. It is also related to or classified as C19-gibberellin, gibberellin monocarboxylic acid.
The molecule <smiles>CC(C)(C1=CC=C(C=C1)C(CCCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)O)C(=O)O</smiles> is a piperidine-based anti-histamine compound. It has a role as a H1-receptor antagonist and an anti-allergic agent. It is a member of piperidines and a tertiary amine. It derives from an isobutyric acid.
The molecule <smiles>[Na+].O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@](C[C@H]3O)(C[C@H](O)CC4)[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](CCC(=O)NCC([O-])=O)C)[H])[H])C.O</smiles> is Glycocholic acid sodium salt hydrate. It is also related to or classified as bile acid glycine conjugate.
The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCC/C=C/C(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O)=O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#23. Its functional parent is oscr#23. It is a conjugate acid of oscr#23-CoA(4-). It is also related to or classified as acyl-CoA .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=O</smiles> is a long-chain fatty aldehyde resulting from the formal oxidation of the hydroxy group of dotriacontan-1-ol. It has a role as a plant metabolite. It is a long-chain fatty aldehyde and a 2,3-saturated fatty aldehyde. It derives from a dotriacontane.
The molecule <smiles>CC(C)NC(=O)N1CC2(C1)[C@@H]([C@@H](N2C(=O)C)CO)C3=CC=C(C=C3)C4=CCCC4</smiles> is (2R,3R)-1-acetyl-3-[4-(1-cyclopentenyl)phenyl]-2-(hydroxymethyl)-N-propan-2-yl-1,6-diazaspiro[3.3]heptane-6-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>[H][C@]1(O[C@@H](CO)[C@H](O)[C@H]1O)O[C@H]1[C@H](O)[C@@H](O)[C@]([H])(O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)CC[C@@]5(CC[C@@]43C)C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C2(C)C)O[C@@H]1C(=O)OC</smiles> is Chikusetsusaponin-IV methyl ester. It has the role of metabolite. It is also related to or classified as triterpenoid saponin.
The molecule <smiles>C[NH+]1CCC2=CC(=C(C=C2[C@H]1CC3=CC(=C(C=C3)OC)O)OC)OC</smiles> is the (R)-enantiomer of laudanine(1+). It is a conjugate acid of a (R)-laudanine. It is an enantiomer of a (S)-laudanine(1+).
The molecule <smiles>[H]C(=C(Br)C=O)C=1C=CC=CC1</smiles> is alpha-bromocinnamaldehyde. It has the role of antimicrobial drug. It is also related to or classified as organic molecular entity.
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(C(C)(C)C)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is A short chain fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of pivaloyl-CoA; major species at pH 7.3. It is also related to or classified as short chain fatty acyl-CoA(4-) .  It is also related to or classified as saturated fatty acyl-CoA(4-) . It is also related to or classified as methyl-branched fatty acyl-CoA(4-).
The molecule <smiles>O=C(N1[C@@H](NC(=O)/C=C/C2=CC=CC=C2)CCC1)/C=C/C3=CC=CC=C3</smiles> is N-(1-cinnamoylpyrrolidin-2-yl)cinnamamide. Its functional parent is cinnamic acid. It is also related to or classified as olefinic compound.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCCCCCCCCC/C=C/C(=O)O)O)O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E,20R)-20-hydroxyhenicos-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an alpha,beta-unsaturated monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (2E,20R)-20-hydroxyhenicos-2-enoic acid. It is a conjugate acid of an ascr#37(1-).
The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCC/C=C/C([O-])=O</smiles> is A hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#23, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hydroxy fatty acid ascaroside anion.
The molecule <smiles>CC[C@]1(C[C@@H](C2=C(C3=C(C=C2[C@H]1C(=O)OC)C(=O)C4=C(C3=O)C(=CC=C4)O)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O[C@H]6C[C@@H]([C@@H]([C@@H](O6)C)O[C@H]7C=CC(=O)[C@@H](O7)C)O)N(C)C)O</smiles> is an anthracycline antibiotic that is aclacinomycin A in which the ketone function on the trisaccharide fragment has undergone 2,3-dehydrogenation to afford the corresponding enone. It has a role as an antimicrobial agent and a metabolite. It is an aminoglycoside, an anthracycline, a member of phenols, a polyketide, a tertiary alcohol, a trisaccharide derivative, an enone, a member of tetracenequinones and a methyl ester. It derives from an aklavinone. It is a conjugate base of an aclacinomycin Y(1+). It is a tautomer of an aclacinomycin Y zwitterion.
The molecule <smiles>CS(=O)CCCCCCCN</smiles> is a primary amino compound that is heptylamine in which one of the methyl hydrogens at position 7 has been replaced by a methylsulfinyl group. It has a role as a plant metabolite. It is a sulfoxide and a primary amino compound.
The molecule <smiles>O1[C@@H](OC=2C3=C(OC=C(C3=O)C4=CC=C(O)C=C4)C=C(O)C2)[C@H](O)[C@@H](O)[C@H](O)[C@H]1C(O)=O</smiles> is Genistein 5-O-glucuronide. It is also related to or classified as acrovestone . It is also related to or classified as isoflavonoid.
The molecule <smiles>C(CCC(/C=C/C=C\C/C=C\CCCCCCC(=O)[O-])OO)CC</smiles> is 15-HPETrE(1-). Its functional parent is all-cis-icosa-8,11,14-trienoate. It is also related to or classified as hydroperoxyicosatrienoate.
The molecule <smiles>FC1=CN(C(=O)NCCCCC(O)C)C(=O)NC1=O</smiles> is Hhcfu. It is also related to or classified as organohalogen compound . It is also related to or classified as pyrimidines.
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C=C3OC=C(C(=O)C3=C(O)C2)C4=CC=C(O)C=C4)C(O)=O</smiles> is Genistein 7-O-glucuronide. It is also related to or classified as acrovestone . It is also related to or classified as isoflavonoid.
The molecule <smiles>CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a phosphatidylcholine O-40:2 in which the alkyl and acyl groups at positions 1 and 2 are octadecyl and (13Z,16Z)-docosadienoyl respectively. It is a phosphatidylcholine O-40:2 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from a (13Z,16Z)-docosadienoic acid.
The molecule <smiles>N[C@H](Cc1c[nH]c2ccccc12)C([O-])=O</smiles> is the D-enantiomer of tryptophanate. It has the role of bacterial metabolite. It is also related to or classified as tryptophanate .
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)CC4=CC(=C(C=C4)Cl)Cl</smiles> is N-[(3S,9S,10S)-9-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-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-16-yl]cyclohexanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>S(CC(O[C@H]1[C@]2([C@]3([C@@]([C@H]([C@H](O)[C@](C1)(C)C=C)C)(CCC2C)CCC3=O)[H])C)=O)CCN(CC)CC.OC(=O)/C=C/C(O)=O</smiles> is Tiamulin fumarate. It is also related to or classified as carboxylic ester . It is also related to or classified as carbotricyclic compound, cyclic ketone.
The molecule <smiles>C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2C[C@H]([C@]4([C@@]3(C[C@@H]([C@@H]4C5=CC(=O)OC5)O)O)C)O)O</smiles> is a 3beta-hydroxy steroid, a 12beta-hydroxy steroid, a 14beta-hydroxy steroid and a 16beta-hydroxy steroid. It derives from a hydride of a 5beta-cardanolide.
The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCC(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)=O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#22-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-) .
The molecule <smiles>N[C@@H](CCCNC(=N)NC(CC(O)=O)C(O)=O)C(O)=O</smiles> is (N(omega)-L-arginino)succinic acid. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. It is a conjugate acid of (N(omega)-L-arginino)succinate(1-). It is also related to or classified as guanidines, non-proteinogenic L-alpha-amino acid, L-arginine derivative.
The molecule <smiles>C(CO[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)N</smiles> is a glycoside that consists of the linear trisaccharide beta-D-Manp-(1->2)-beta-D-Manp-(1->2)-beta-D-Manp having a 2-aminoethoxy moiety at the reducing-end anomeric centre. It derives from an ethanolamine and a beta-D-Manp-(1->2)-beta-D-Manp-(1->2)-beta-D-Manp.
The molecule <smiles>CC\C=C/C[C@@H]1[C@H](CCCCCCCC(O)=O)C=CC1=O</smiles> is the (9R,13R)-diastereomer of 12-oxophytodienoic acid. It is a conjugate acid of (9R,13R)-12-oxophytodienoate. It is also related to or classified as oxo carboxylic acid, carbocyclic fatty acid, olefinic fatty acid.
The molecule <smiles>[O-]OP([O-])([O-])=O</smiles> is A trivalent inorganic anion obtained by removal of all three protons from peroxyphosphoric acid. It is also related to or classified as phosphorus oxoanion, trivalent inorganic anion.
The molecule <smiles>CC[C@@H]1NC(=O)[C@H]([C@H](OS(O)(=O)=O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C</smiles> is A cyclosporin A derivative that is cyclosporin A  in which the hydroxy group at the MeBmt (butenylmethylthreonine) amino acid is replaced by a sulfooxy group. It is a conjugate acid of cyclosporin A sulfate. It is also related to or classified as cyclosporin A derivative, organic sulfate.
The molecule <smiles>C[N+]1=C2C=C(C=CC2=CC3=C1C=C(C=C3)N)N.Cl.[Cl-]</smiles> is a hydrochloride resulting from the reaction of equimolar amounts of 3,6-diamino-10-methylacridinium chloride and hydrogen chloride. It has a role as an antibacterial agent, an antiseptic drug, a carcinogenic agent and an intercalator. It contains a 3,6-diamino-10-methylacridinium chloride.
The molecule <smiles>COC1=CC=C(C=C1)C#CC2=CC=C(C=C2)[C@H]3[C@@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)C5=CC=C(C=C5)F</smiles> is (6R,7S,8S)-4-[(4-fluorophenyl)-oxomethyl]-8-(hydroxymethyl)-7-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>COC(=O)[C@@H](N)Cc1ccc(OS([O-])(=O)=O)cc1</smiles> is A phenyl sulfate oxoanion arising from arising from deprotonation of the sulfate OH group of L-tyrosine methyl ester 4-sulfate; major species at pH 7.3. It is also related to or classified as phenyl sulfate oxoanion .
The molecule <smiles>CC(=C)C</smiles> is an alkene that is prop-1-ene substituted by a methyl group at position 2. It is an alkene and a gas molecular entity.
The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCC(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O)=O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#22. Its functional parent is oscr#22. It is a conjugate acid of oscr#22-CoA(4-). It is also related to or classified as acyl-CoA .
The molecule <smiles>CS(=O)(=O)C1=C(C(=C(C=C1)C(=O)C2C(=O)CCCC2=O)Cl)COCC(F)(F)F</smiles> is an aromatic ketone that is 2-benzoylcyclohexane-1,3-dione in which the phenyl group is substituted at positions 2, 3, and 4 by chlorine, (2,2,2-trifluoroethoxy)methyl, and methylsulfonyl groups, respectively. It is a post-emergence herbicide used (particularly in conjunction with the herbicide safener cyprosulfamide) for the control of a wide range of broad-leaved and grassy weeds in corn and other crops. It has a role as a herbicide, an agrochemical, an EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor and a carotenoid biosynthesis inhibitor. It is a sulfone, a cyclic ketone, an aromatic ketone, a member of monochlorobenzenes, an organofluorine compound, an ether and a beta-triketone.
The molecule <smiles>O=C1OC2=C(C=CC(=C2C)O[C@H]3OC([C@H](OC)[C@H]([C@H]3O)OC(=O)N)(C)C)C(=C1NC(=O)C4=CC(=C(O)C=C4)C/C=C(/CO)\C)O</smiles> is 11-hydroxynovobiocin.  It is also related to or classified as glycoside . It is also related to or classified as coumarins.
The molecule <smiles>OC(=O)C1=CC=CO1</smiles> is A furoic acid having the carboxylic acid group located at position 2. It has the role of inhibitor. It has the role of Saccharomyces cerevisiae metabolite. It has the role of plant metabolite. It has the role of human xenobiotic metabolite. It has the role of bacterial xenobiotic metabolite. It is a conjugate acid of 2-furoate. It is also related to or classified as furoic acid.
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC=2C=C3OC(C(O)C(=O)C3=C(O)C2)C4=CC=C(OC)C=C4)C</smiles> is Aromadendrin 4'-methyl ether 7-rhamnoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C(=C\\C(=O)[O-])\\C(=C/C(=O)O)\\[O-]</smiles> is dicarboxylate anion of 3-hydroxy-cis,cis-muconic acid; major species at pH 7.3. It is a conjugate base of a 3-hydroxy-cis,cis-muconic acid.
The molecule <smiles>CCCCCC(=O)OCC[N+](C)(C)C</smiles> is an acylcholine with an acyl group that is hexanoyl. It has a role as a metabolite. It derives from a hexanoic acid.
The molecule <smiles>COC(=O)COc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O</smiles> is A methyl ester that is uridine which is substituted at position 5 on the uracil ring by a methoxycarbonylmethoxy group. It is also related to or classified as methyl ester . It is also related to or classified as uridines.
The molecule <smiles>COC1=C(C=CC(=C1)/C=C/C(=O)NC[C@@H](C2=CC=C(C=C2)O)O)O</smiles> is a member of the class of cinnamamides that is an enamide obtained by the formal condensation of the amino group of (R)-octopamine with the carboxy group of ferulic acid. Isolated from Pisonia aculeata, it exhibits antitubercular activity. It has a role as a metabolite, a plant metabolite and an antitubercular agent. It is a member of cinnamamides, a member of phenols, a monomethoxybenzene and a secondary carboxamide. It derives from a (R)-octopamine and a ferulic acid.
The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCC([O-])=O</smiles> is A hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#22, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hydroxy fatty acid ascaroside anion.
The molecule <smiles>CC(=CCOC1=CC(=C(C=C1)C(=O)/C=C/C2=CC=C(C=C2)O)O)C</smiles> is a member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at position 4 and 2' and a (3-methylbut-2-en-1-yl)oxy group at position 4'. It has been isolated from Lonchocarpus neuroscapha. It has a role as a plant metabolite, an antibacterial agent and an anti-inflammatory agent. It is a member of chalcones, a polyphenol and an aromatic ether. It derives from a hydride of a trans-chalcone.
The molecule <smiles>Cl.CS(=O)(=O)NC1=CC([C@@H](O)CN)=C(F)C=C1</smiles> is A hydrochloride obtained by reaction of garomefrine with one equivalent of hydrochloric acid. It is a alpha1A adrenoreceptor agonist which was being developed for the treatment of urinary incontinence (now discontinued). It has the role of alpha-adrenergic agonist. It has the role of nasal decongestant. It is also related to or classified as hydrochloride.
The molecule <smiles>[O-]C(=O)C1CCCC(=N1)C([O-])=O</smiles> is A dicarboxylic acid dianion resulting from deprotonation of both carboxy groups of 2,3,4,5-tetrahydrodipicolinic acid. Its functional parent is dipicolinate(2-). It is also related to or classified as dicarboxylic acid dianion .
The molecule <smiles>O(C(=O)C1=C(O)C=CC(O)=C1)C</smiles> is Methyl 2,5-dihydroxybenzoate. It is also related to or classified as phenols . It is also related to or classified as benzoate ester.
The molecule <smiles>CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)OC(C)(C)C</smiles> is a tripeptide that is L-seryl-L-valyl-L-leucine in which the amino group at the N-terminal is substituted by a tert-butoxycarbonyl group and the carboxy group at the C-terminal is substituted by a {(2S,3E)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-3-en-2-yl}amino group. It is a 3C-like protease inhibitor of MERS-CoV and SARS-CoV. It has a role as an anticoronaviral agent and an EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor. It is a tripeptide, a member of pyrrolidin-2-ones, a tert-butyl ester, an ethyl ester, an enoate ester and a secondary carboxamide.
The molecule <smiles>[Na+].[O-]c1ccccc1</smiles> is sodium phenolate. It has the role of disinfectant. It is also related to or classified as phenolate .
The molecule <smiles>CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C3=C(O2)C(=C(C(=C3CC=C(C)C)CC=C(C)C)O)O)C</smiles> is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 3, 4, 6 and 8 and prenyl groups at positions 1, 2 and 5. Isolated from Garcinia xanthochymus, it exhibits enhancement of nerve growth factor-mediated neurite outgrowth in PC12D cells. It has a role as a metabolite and a nerve growth factor stimulator. It is a member of xanthones and a member of phenols.
The molecule <smiles>C1=CC(=CC(=C1)C(=O)[O-])C(=O)O</smiles> is a dicarboxylic acid monoanion that is the conjugate base of isophthalic acid. It is a conjugate base of an isophthalic acid. It is a conjugate acid of an isophthalate(2-).
The molecule <smiles>CC(C)C(=C)CC[C@H]([C@H]1CC[C@@]2([C@@]1(CC=C3C2=CC[C@H]([C@]3(C)CCC(=O)O)C(=C)C)C)C)C(=O)O</smiles> is a tricyclic triterpenoid isolated from Poria cocos. It has a role as a fungal metabolite. It is a dicarboxylic acid and a tricyclic triterpenoid.
The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCC/C=C/C(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)=O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#21-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-) .
The molecule <smiles>CC1(C)C[C@@H]1C(=O)N\C(C(O)=O)=C/CCCCSC[C@H](N)C(O)=O</smiles> is the thioether resulting from the formal oxidative coupling of the thiol group of L-cysteine with the 7-position of (2Z)-2-({[(1S)-2,2-dimethylcyclopropyl]carbonyl}amino)hept-2-enoic acid. It is an inhibitor of dehydropeptidase I (membrane dipeptidase, 3.4.13.19), an enzyme found in the brush border of renal tubes and responsible for degrading the antibiotic imipenem. Cilastatin is therefore administered (as the sodium salt) with  imipenem to prolong the antibacterial effect of the latter by preventing its renal metabolism to inactive and potentially nephrotoxic products. Cilastatin also acts as a leukotriene D4 dipeptidase inhibitor, preventing the metabolism of leukotriene D4 to leukotriene E4. It has the role of xenobiotic. It has the role of protease inhibitor. It has the role of EC 3.4.13.19 (membrane dipeptidase) inhibitor. It has the role of environmental contaminant. It is a conjugate acid of cilastatin(1-). It is also related to or classified as organic sulfide . It is also related to or classified as carboxamide . It is also related to or classified as non-proteinogenic L-alpha-amino acid, L-cysteine derivative.
The molecule <smiles>C1=CC=C(C=C1)CCN2C(=O)C(=O)NC2=O</smiles> is an imidazolidinone that is parabanic acid substituted by a 2-phenylethyl group at position 1. It has a role as a metabolite. It derives from a parabanic acid.
The molecule <smiles>O(C1C(O)C(O)C(OC1CO)OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC=C(O)C=C4)C5OC(C(O)C(O)C5O)CO</smiles> is Apigenin 7-[galactosyl-(1->4)-mannoside]. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>Cl.O=S(=O)(F)C1=CC=C(C=C1)CCN</smiles> is 4-(2-aminoethyl)benzenesulfonyl fluoride hydrochloride. It has the role of serine protease inhibitor. It is also related to or classified as organic molecular entity.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C3CCC3</smiles> is 1-[(4R,7R,8S)-5-[cyclobutyl(oxo)methyl]-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-propan-2-ylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.