mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CNC</smiles> is 1-[(3R,9S,10R)-12-[(2R)-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]-3-propan-2-ylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COC1=CC2=C(C=C1)NC=C2CCN</smiles> is a member of the class of tryptamines that is the methyl ether derivative of serotonin. It has a role as a serotonergic agonist, a human metabolite, a mouse metabolite and a 5-hydroxytryptamine 2A receptor agonist. It is a member of tryptamines and an aromatic ether. It derives from a serotonin.
The molecule <smiles>Cc1c(C)c(=O)n2n1c(CCl)c(C)c2=O</smiles> is monochlorobimane. It has the role of fluorochrome. It is also related to or classified as organochlorine compound . It is also related to or classified as pyrazolopyrazole.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC/C=C\\CCCCCC</smiles> is a 1,2-diacyl-sn-glycerol in which the 1- and 2-acyl groups are specified as palmitoleoyl and stearoyl respectively. It has a role as a mouse metabolite. It derives from an octadecanoic acid and a palmitoleic acid.
The molecule <smiles>C12=CC=CC=C1C=CC=C2C(N3CCC(CC3)C(NCC=4C=C(N=CC4)OC)=O)C</smiles> is A secondary carboxamide resulting from the formal condensation of the carboxy group of 1-[1-(naphthalen-1-yl)ethyl]piperidine-4-carboxylic acid with the amino group of 1-(2-methoxypyridin-4-yl)methanamine. It is a SARS-CoV-2 papain-like protease (PLpro) inhibitor. It has the role of anticoronaviral agent. It has the role of protease inhibitor. It is also related to or classified as secondary carboxamide . It is also related to or classified as naphthalenes, pyridines, aromatic ether, piperidinecarboxamide, tertiary amino compound.
The molecule <smiles>NN</smiles> is hydrazine. It has the role of EC 4.3.1.10 (serine-sulfate ammonia-lyase) inhibitor. It is a conjugate acid of hydrazinide. It is also related to or classified as hydrazines . It is also related to or classified as azane.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> is 1-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CC=C2C(=C1)C(=C(N2)[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C[C@@H](C(=O)O)N</smiles> is a C-glycosyl compound that is L-tryptophan in which the hydrogen at position 2 on the indole protion has been replaced by an alpha-mannosyl residue. It is a L-tryptophan derivative and a C-glycosyl compound. It derives from an alpha-D-mannose. It is a tautomer of a 2'-alpha-mannosyl-L-tryptophan zwitterion.
The molecule <smiles>O=C1N2[C@@H](C(=O)N[C@H]1CC3=CC=CC=C3)C[C@H](C2)O</smiles> is Cyclo-(L-phenylalanine-D-4-hydroxyproline). Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a phosphatidylethanolamine 36:3 obtained by transfer of a proton from the amino to the phosphate group of 1-oleoyl-2-linoleoyl-sn-glycerol-3-phosphoethanolamine. It is a tautomer of a 1-oleoyl-2-linoleyl-sn-glycero-3-phosphoethanolamine.
The molecule <smiles>CC(C)CC#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)C(=O)C4=CC=CC=N4</smiles> is (6S,7S,8R)-8-(hydroxymethyl)-7-[4-(4-methylpent-1-ynyl)phenyl]-4-[oxo(2-pyridinyl)methyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C(=C(/C(O)=O)\N)\C(O)=O</smiles> is A 2,3-dehydroamino acid resulting from the formal dehydrogenation of the side chain of aspartic acid to introduce a C=C double bond at the 2-3 position. It is also related to or classified as 2,3-dehydroamino acid.
The molecule <smiles>O[C@H]1[C@@H](O)[C@H]2O[C@@H]1COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc3n2cnc3c1=N</smiles> is A nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of cyclic ADP-beta-D-ribose. It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>O[PH+]=O</smiles> is a phosphorus oxoacid that consists of a single pentavalent phosphorus covalently bound via single bonds to two hydrogens and a hydroxy group and via a double bond to an oxygen. The parent of the class of phosphinic acids. It has a role as an antioxidant. It is a phosphorus oxoacid and a member of phosphinic acids. It is a conjugate acid of a phosphinate.
The molecule <smiles>[H]C(=O)C(=O)OCC</smiles> is the ethyl ester of glyoxylic acid. It is also related to or classified as ethyl ester . It is also related to or classified as glyoxylate ester .
The molecule <smiles>CN(N=O)C(=N)N[N+]([O-])=O</smiles> is an N-nitroguanidine compound having nitroso and methyl substituents at the N'-position. It has the role of alkylating agent. Its functional parent is nitroguanidine. It is also related to or classified as nitroso compound.
The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC(=O)[O-]</smiles> is an anionic phospholipid obtained by deprotonation of the free carboxy group of 1-hexadecyl-2-glutaryl-sn-glycero-3-phosphocholine; major species at pH 7.3. It is an anionic phospholipid and a monocarboxylic acid anion. It is a conjugate base of a 1-hexadecyl-2-glutaryl-sn-glycero-3-phosphocholine.
The molecule <smiles>O([C@@H]1[C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(C)=O)[C@@H]([C@H]1O)O)CO)[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)NC(C)=O)O[C@@]5(C[C@@H]([C@H]([C@@](O5)([C@@H]([C@@H](CO)O)O)[H])NC(C)=O)O)C(=O)O)O</smiles> is alpha-N-acetylneuraminosyl-(2->3)-[beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphingosine in which the acyl group is acetyl. Ganglioside GM1 with an acetyl group substituting for the long fatty acid typicalof ceramide. Its functional parent is ganglioside GM1. It is also related to or classified as alpha-N-acetylneuraminosyl-(2->3)-[beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphingosine .
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CNC</smiles> is 1-[(3S,9R,10R)-12-[(2R)-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]-3-propan-2-ylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O.O.[Na+].[Na+].Oc1ccc(cc1C([O-])=O)\N=N\c1ccc(cc1)C(=O)NCCC([O-])=O</smiles> is the dihydrate of the disodium salt of balsalazide. A prodrug, releasing the anti-inflammatory 5-aminosalicylic acid (mesalazine) in the large intestine, it is used in the treatment of ulcerative colitis. It has the role of non-steroidal anti-inflammatory drug. It has the role of anti-ulcer drug. It has the role of gastrointestinal drug. Its functional parent is balsalazide. It is also related to or classified as hydrate, organic sodium salt.
The molecule <smiles>C(C(C(=O)[O-])[NH3+])SSCC(C(=O)[O-])[NH3+]</smiles> is an amino acid zwitterion that is the tautomer of cystine. It has a role as a human metabolite and a mouse metabolite. It is a tautomer of a cystine.
The molecule <smiles>C(CCN)CCO[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O</smiles> is a mannooligosaccharide derivative consisting of a D-mannosyl residue beta-linked to a 5-aminopentyl group and which carries two alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl units linked (1->3) and (1->6).
The molecule <smiles>COC1=CC2=NC=CC(=C2C=C1)OCC3=NN=C4N3N=C(C=C4)C5=CC=CC=C5</smiles> is a member of the class of quinolines that is 7-methoxyquinoline substituted at position 4 by a (6-phenyl[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy group. AMG exhibits antitumour activity, particularly in prostate cancer. It has a role as a c-Met tyrosine kinase inhibitor and an antineoplastic agent. It is a member of quinolines, an aromatic ether and a triazolopyridazine.
The molecule <smiles>CC(C)[C@@H]1COCC2=CN(CC[C@@H](C(=O)N1)CC3=CC=CC=C3)N=N2</smiles> is (4S,7R)-4-(phenylmethyl)-7-propan-2-yl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1CCN(CC1)CCOC2=CC=C(C=C2)C(=O)C3=C(SC4=C3C=CC(=C4)O)C5=CC=C(C=C5)O.Cl</smiles> is a hydrochloride salt resulting from the reaction of equimolar amounts of raloxifene and hydrogen chloride. It has a role as a bone density conservation agent, an estrogen antagonist and an estrogen receptor modulator. It contains a raloxifene(1+).
The molecule <smiles>CC1=C[C@H]2[C@@H](CC3=CNC4=CC=CC2=C34)[NH+](C1)C</smiles> is an ammonium ion resulting from the protonation of the tertiary amino group of agroclavine. The major species at pH 7.3. It is a conjugate acid of an agroclavine.
The molecule <smiles>OC[C@H]1O[C@H](OC[C@H]2OC(O)[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](O)[C@@H]1O</smiles> is A mannotriose consisting of a mannose residue having two further mannose residues attached via alpha-(1->3)- and alpha-(1->6)-linkages. It is also related to or classified as mannotriose.
The molecule <smiles>N1=C(C(=C(N1C2=C(C=C(C=C2Cl)C(F)(F)F)Cl)NCC(C)=C)S(=O)C(F)(F)F)C#N</smiles> is A member of the class of pyrazoles that is 1H-pyrazole that is substituted at positions 1, 3, 4, and 5 by 2,6-dichloro-4-(trifluoromethyl)phenyl, cyano, (trifluoromethyl)sulfinyl, and (2-methylprop-2-en-1-yl)nitrilo groups, respectively. It is also related to or classified as nitrile . It is also related to or classified as sulfoxide . It is also related to or classified as dichlorobenzene . It is also related to or classified as pyrazoles, (trifluoromethyl)benzenes.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@@H]2OC[C@@H]3[C@H]([C@@H]([C@H](O3)OC[C@@H]4[C@H]([C@@H]([C@H](O4)OC[C@@H]5[C@H]([C@@H]([C@H](O5)OC[C@@H]6[C@H]([C@@H]([C@H](O6)OC[C@@H]7[C@H]([C@@H]([C@H](O7)O[C@@H]8[C@H](O[C@@H]([C@H]8O)OC[C@@H]9[C@H]([C@@H](C(O9)O)O)O)CO[C@@H]1[C@H]([C@@H]([C@H](O1)CO)O)O[C@H]1[C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)O)O)O)O)O)O)CO)O)O)O)O</smiles> is a branched oligosaccharide comprising eleven D-arabinofuranose units, in an assembly consisting of two of the arabinose residues linked alpha(1->5), with beta-arabinosyl-(1->2)-alpha-arabinosyl and beta-arabinosyl-(1->2)-alpha-arabinosyl-(1->5)-alpha-arabinosyl-(1->5)-alpha-arabinosyl-(1->5)-alpha-arabinosyl-(1->5)-alpha-arabinosyl-(1->5)-alpha-arabinosyl units linked to respectively the 5- and 3-positions of the arabinose residue distal from the reducing-end residue.
The molecule <smiles>O[C@H](COP(O)(O)=O)[C@@H](O)CC=O</smiles> is the 5-O-phosphono derivative of 2-deoxy-D-ribose. It has the role of metabolite. Its functional parent is D-ribose. It is a conjugate acid of 2-deoxy-D-ribose 5-phosphate(2-). It is also related to or classified as 2-deoxyribose 5-phosphate.
The molecule <smiles>C[Si](C)(C)c1cc2c(c(N)c1C#N)c1nc(N)c(C#N)c3c(C#N)c(c2n13)[Si](C)(C)C</smiles> is an organic heterotetracyclic compound consisting of a benzo[a]pyrimido[2,1,6-cd]pyrrolizine ring system having amino substituents at the 2- and 9-positions, trimethylsilyl substituents at the 5- and 7-positions and cyano substituents at the 3-, 4- and 8-postions. It is also related to or classified as organic heterotetracyclic compound.
The molecule <smiles>CC1=C(C(=C(C(=C1C(=O)O)O)C)O)C</smiles> is a member of the class of dihydroxybenzoic acids that is o-orsellinic acid carrying two additional methyl substituents at positions 3 and 5. It has a role as an Aspergillus metabolite. It is a dihydroxybenzoic acid and a member of resorcinols. It derives from an o-orsellinic acid. It is a conjugate acid of a 3,5-dimethylorsellinate.
The molecule <smiles>CC/C=C\\C[C@@H]1/C(=C\\C=C/C/C=C\\C/C=C\\C/C=C\\CCC(=O)O)/O1</smiles> is a polyunsaturated fatty acid that is (4Z,7Z,10Z,13Z,15E,19Z)-docosahexaenoic acid having an epoxy group across positions 16 and 17. It is an epoxy fatty acid, a long-chain fatty acid, a polyunsaturated fatty acid and a docosanoid. It is a conjugate acid of a 17R,(16)-epoxy-(4Z,7Z,10Z,13Z,19Z)-docosahexa-4,7,10,13,15,19-enoate.
The molecule <smiles>CC(C)N(CCCN)/[N+](=N/O)/[O-]</smiles> is a nitroso compound that is triazane in which the nitrogen at position 1 is substituted by an isopropyl group and a 3-aminopropyl group, that at position 2 is substituted by a hydroxy group, and that at position 3 is substituted by an oxo group. It is a nitric oxide donor. It has a role as a nitric oxide donor. It is a nitroso compound, a tertiary amino compound and a primary amino compound.
The molecule <smiles>O=C1OC([C@]2(C(=C3[C@@]([C@]45C(=C)[C@]([C@@H]3OC(=O)C)(OC([C@@]4(O)[C@H](C)OC5=O)=O)C)(C)CC2)C)C=C1)(C)C</smiles> is Austin. Its functional parent is tetracarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>[C@H]1(O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)OC(=O)C=2C=CC(=CC2)O</smiles> is an O-acyl carbohydrate that is beta-D-glucopyranose in which the anomeric hydroxy hydrogen has been replaced by a 4-hydroxybenzoyl group. 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 benzoate ester, O-acyl carbohydrate, monosaccharide derivative.
The molecule <smiles>COCC#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CCCCN3[C@@H]2CO)CC4=CC=NC=C4</smiles> is [(8S,9S,10S)-9-[4-(3-methoxyprop-1-ynyl)phenyl]-6-(pyridin-4-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CCC1C2CC(CN2C1=O)SCCN</smiles> is a member of the class of azabicycloalkanes that is 1-azabicyclo[3.2.0]heptan-7-one substituted at positions 3 and 6 by (2-aminoethyl)thio and ethyl groups respectively. It is a beta-lactam, an azabicycloalkane, an aliphatic sulfide and a primary amino compound.
The molecule <smiles>CCCCCCCCC#CCC#CCC#CCCCC(O)=O</smiles> is A C20 polyunsaturated fatty acid having three triple bonds in the 5-, 8- and 11-positions. It has the role of EC 1.13.11.31 (arachidonate 12-lipoxygenase) inhibitor. It is also related to or classified as long-chain fatty acid . It is also related to or classified as icosanoid . It is also related to or classified as acetylenic fatty acid, polyunsaturated fatty acid.
The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)COCCN)CO)O</smiles> is a pyrimidine 2'-deoxyribonucleoside that is 5-hydroxymethyl-2'-deoxyuridine in which the hydroxymethyl group at position 5 has been formally converted to the corresponding 2-aminoethyl ether. It is a thymidine hypermodification replacing 40% of thymidine nucleotides in the Salmonellaphage ViI. It is a pyrimidine 2'-deoxyribonucleoside and a primary amino compound. It derives from a 5-hydroxymethyl-2'-deoxyuridine.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> is 1-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O=C(/C=C/C)C</smiles> is A methyl propenyl ketone in which the double bond has (E)-configuration. It is a key odorant responsible for the chestnut-like aroma in green tea. It has the role of flavouring agent. It has the role of plant metabolite.  It is also related to or classified as methyl propenyl ketone . It is also related to or classified as volatile organic compound.
The molecule <smiles>O=C1C=C2C(=CC[C@]3([C@@]2(O)CC[C@@H]4[C@@]3(C=5NC=6C=C7C8=CC(OC([C@H]8CC7=CC6C5C4)(C)C)(C)C)C)C)O[C@@H]1C(O)(C)C</smiles> is Shearinine L. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C/C=C/[C@@H]1[C@H]2C[C@H](CC[C@@H]2C(=C[C@H]1C(=O)C3=C(C(=CNC3=O)C4=CC=C(C=C4)O)O)C)C</smiles> is an aromatic ketone in which the ketone carbonyl group is attached to a (1R,2R,4aS,7S,8aR)-4,7-dimethyl-1-[(1E)-prop-1-en-1-yl]-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl group and a 4-hydroxy-5-(4-hydroxyphenyl)-2-oxo-1,2-dihydropyridin-3-yl group. Isolated from the from the "imperfect" fungus Cylindrocladium iliciola strain MFC-870. It has a role as an antimicrobial agent and a mitochondrial respiratory-chain inhibitor. It is a member of phenols, a pyridone, an aromatic ketone, a monohydroxypyridine, a carbobicyclic compound, a member of octahydronaphthalenes and an ilicicolin.
The molecule <smiles>CCC(CCC1=CC(=C(C(=C1)O)[C@@H]2C=C(CC[C@H]2C(=C)C)C)O)O</smiles> is a hydroxy-cannabidiol that is cannabidiol in which one of the two hydrogens at position 3 of the pentyl chain has been replaced by a hydroxy group. It is a metabolite of cannabidiol by human liver microsomes. It has a role as a human xenobiotic metabolite. It is a hydroxy-cannabidiol, an olefinic compound, a member of resorcinols and a secondary alcohol.
The molecule <smiles>OC(=O)c1ccccc1O</smiles> is A monohydroxybenzoic acid that is benzoic acid with a hydroxy group at the ortho position. It is obtained from the bark of the white willow and wintergreen leaves. It has the role of antiinfective agent. It has the role of antifungal agent. It has the role of plant hormone. It has the role of keratolytic drug. It has the role of EC 1.11.1.11 (L-ascorbate peroxidase) inhibitor. It has the role of plant metabolite. It has the role of algal metabolite. It is a conjugate acid of salicylate. It is also related to or classified as monohydroxybenzoic acid.
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=C(C=C34)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)O</smiles> is a steroid glucosiduronic acid that is 2-hydroxy-17beta-estradiol having a single beta-D-glucuronic acid residue attached at position 2. It is a beta-D-glucosiduronic acid, a 17beta-hydroxy steroid, a steroid glucosiduronic acid and a 3-hydroxy steroid. It derives from a 2-hydroxy-17beta-estradiol. It is a conjugate acid of a 2-hydroxy-17beta-estradiol 2-O-(beta-D-glucuronide)(1-).
The molecule <smiles>OC1=CC2=C(C(=CC(O2)=O)C)C=C1O</smiles> is A hydroxycoumarin that is 4-methylcuomarin which is substituted by hydroxy groups at positions 3 and 4. A hyaluronan synthesis inhibitor. It has also been used as a fluorescent sensor to monitor the consumption of a boronic acid in Suzuki coupling reactions; fluorescence is readily detectable by the naked eye using a standard 365 nm UV lamp. It has the role of hyaluronan synthesis inhibitor. It has the role of antioxidant. It has the role of anti-inflammatory agent. It is also related to or classified as hydroxycoumarin.
The molecule <smiles>C1=CC(=CC=C1C2=C(C=C3C(=CC(=O)C=C3O2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O</smiles> is an organic betaine obtained by deprotonation of the hydroxy group at the 5 position of pelargonidin 3-O-beta-D-glucoside. It is the major microspecies at pH 7.3. It is a conjugate base of a pelargonidin 3-O-beta-D-glucoside.
The molecule <smiles>CC(C)CC1(C(=O)NC(=O)NC1=O)CC=C</smiles> is a member of the class of barbiturates that is barbituric acid in which the hydrogens at position 5 are substituted by an allyl group and an isobutyl group. Frequently combined with other medicines, such as aspirin, paracetamol and codeine, it is used for treatment of pain and headache. It has a role as a sedative and an analgesic. It derives from a barbituric acid.
The molecule <smiles>O=C1C=C(OC2=C(OC)C(OC)=C(OC)C(O)=C12)C=3C=C(OC)C(OC)=C(OC)C3</smiles> is gardenin A. It has the role of anxiolytic drug. It has the role of anticonvulsant. It is also related to or classified as flavonoid .
The molecule <smiles>N1C(CCC1)C</smiles> is A member of the class of  pyrrolidines that is pyrrolidine which is substituted by a methyl group at position 2. It has the role of plant metabolite. It is also related to or classified as pyrrolidines.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> is 1-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>c1ccc2cc3cc4c(cc3cc2c1)sc1ccccc41</smiles> is A heteroacene compound consisting of benzothiophene fused to anthracene in a rectilinear arrangement. It is also related to or classified as organosulfur heterocyclic compound, organic heteropentacyclic compound, heteroacene.
The molecule <smiles>COC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCO</smiles> is a methyl ester resulting from the formal condensation of the carboxy group of (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoic acid (20-HETE) with methanol. It is a fatty acid methyl ester, an omega-hydroxy fatty ester and a polyunsaturated fatty ester. It derives from a 20-HETE.
The molecule <smiles>[C@H]1(C([C@@H]2CC[C@]1(C2)C)(C)C)NC(=O)C3=NN(C(=C3)C4=CC(=C(Cl)C=C4)C)CC5=CC=C(C=C5)C</smiles> is A secondary carboxamide resulting from the formal condensation of the carboxy group of 5-(4-chloro-3-methylphenyl)-1-(4-methylbenzyl)-1H-pyrazole-3-carboxylic acid with the amino group of (1S,2S,4R)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine. A potent and selective cannabinoid receptor type 2 (CB2 receptor) inverse agonist (Ki = 0.6 nM). It has the role of EC 2.3.1.26 (sterol O-acyltransferase) inhibitor. It has the role of CB2 receptor antagonist. It is also related to or classified as secondary carboxamide . It is also related to or classified as pyrazoles, bridged compound, monochlorobenzenes.
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[C@H]([C@@H]([C@H]2O)O)N)N)CO)O)O</smiles> is an aminoglycoside that is 4alpha,6alpha-diaminocyclohexane-1beta,2alpha,3beta-triol in which the pro-R hydroxy group has been converted into its 2-acetamido-alpha-D-glucoside derivative. It derives from an alpha-D-glucose and a 2-deoxystreptamine. It is a conjugate base of a 2'-N-acetylparomamine(2+).
The molecule <smiles>CCCCC[C@H](O)\C=C\[C@H]1C=CC(=O)[C@@H]1CCCCCCC(O)=O</smiles> is prostaglandin A1. It is a conjugate acid of prostaglandin A1(1-). It is also related to or classified as prostaglandins A .
The molecule <smiles>O=C(C1=NC=CN=C1N)OC</smiles> is A pyrazine that is substituted by a methoxycarbonyl group at position 2 and an amino group at position 3. It is also related to or classified as methyl ester . It is also related to or classified as aromatic amine, pyrazines.
The molecule <smiles>CCCN(C)C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)O[C@@H](CCCCO1)C)[C@@H](C)CO)C</smiles> is N-[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)N</smiles> is a fatty amide resulting from the formal condensation of the carboxy group of alpha-linolenic acid with ammonia. It is a primary carboxamide and a primary fatty amide. It derives from an alpha-linolenic acid.