mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>COC1=CC2=C(NC=C2CCN)C=C1</smiles> is A member of the class of tryptamines that is the methyl ether derivative of serotonin. It has the role of 5-hydroxytryptamine 2B receptor agonist. It has the role of 5-hydroxytryptamine 2C receptor agonist. It has the role of 5-hydroxytryptamine 2A receptor agonist. It has the role of antioxidant. It has the role of serotonergic agonist. It has the role of neuroprotective agent. It has the role of radiation protective agent. It has the role of mouse metabolite. It has the role of cardioprotective agent. It has the role of human metabolite. Its functional parent is serotonin. It is also related to or classified as tryptamines, aromatic ether, primary amino compound.
The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\[C@H]1[C@H](COP([O-])([O-])=O)[C@@]1(C)CC\C=C(/C)CCC=C(C)C</smiles> is A double charged organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of presqualene monophosphate. Major species at pH 7.3. Its functional parent is presqualene alcohol. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCC(=O)NC1=CC=C(CCCCC)C=C1</smiles> is A synthetic alpha-galactosylsphingamide in which the galactose ring carries a (2S,3S,4R)-3,4-dihydroxy-2-(hexacosanoylamino)-8-oxo-8-[(4-pentylphenyl)amino]octyl moiety at O-1. It has the role of epitope. It is also related to or classified as alpha-galactosylsphingamide.
The molecule <smiles>C1[C@H](C[C@@]2([C@](C1)([C@@]3([C@@]([C@@H]([C@H]2O)O)([C@@]4([H])[C@@](CC3)(C)[C@](CC4)([C@@H](CCC(O)=O)C)[H])[H])[H])C)[H])O</smiles> is A member of the class of muricholic acids in which the hydroxy groups at positions 6 and 7 have beta- and alpha- configuration respectively. It is a conjugate acid of alpha-muricholate. It is also related to or classified as muricholic acids . It is also related to or classified as 7alpha-hydroxy steroid . It is also related to or classified as 6beta-hydroxy steroid.
The molecule <smiles>COc1ccc(cc1NNC(=O)OC(C)C)-c1ccccc1</smiles> is A carboxylic ester obtained by formal condensation of 2-(4-methoxy[1,1'-biphenyl]-3-yl)hydrazinecarboxylic acid with 2-propanol. It has the role of acaricide. Its functional parent is carbazic acid. It is also related to or classified as carboxylic ester .
The molecule <smiles>C(CCCCCCC/C=C\[C@@H](/C=C\C/C=C\CC)OO)(=O)O</smiles> is A hydroperoxyoctadecatrienoic acid, obtained by the formal substitution of a hydrogen at position 11 of (9Z,12Z,15Z)-octadecatrienoic acid by a hydroperoxy group (the 11S-stereoisomer). Its functional parent is alpha-linolenic acid. It is a conjugate acid of (9Z,11S,12Z,15Z)-11-hydroperoxyoctadecatrienoate. It is also related to or classified as hydroperoxyoctadecatrienoic acid.
The molecule <smiles>CCCSP(=O)(OCC)SCCC</smiles> is ethoprophos. It has the role of agrochemical. It has the role of antinematodal drug. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is also related to or classified as organothiophosphate insecticide, organic thiophosphate.
The molecule <smiles>NC(C[NH3+])C([O-])=O</smiles> is an amino acid zwitterion of 3-aminoalanine where the 3-amino group is protonated. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>C(CCC)C/C=C\C/C=C\C/C=C\C/C=C\CCCC(N[C@H](C(O)=O)CC(C)C)=O</smiles> is an L-leucine derivative resulting from the formal condensation of the carboxy group of arachidonic acid with the amino group of L-leucine. Its functional parent is arachidonic acid. It is a conjugate acid of N-arachidonoyl-L-leucinate. It is also related to or classified as N-(fatty acyl)-L-alpha-amino acid . It is also related to or classified as L-leucine derivative.
The molecule <smiles>O=C(O)[C@@]1(O)[C@@]2(O[C@](CCC(=C)[C@@H](OC(=O)C)[C@@H](CC3=CC=CC=C3)C)(O[C@@H]1C(=O)O)[C@@H]([C@H]2OC(=O)CC(O)CCC(CC)C)O)C(=O)O</smiles> is Squalestatin W1. Its functional parent is hexacarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>[C@@H](CC(C)=O)(C(=O)O)N</smiles> is A D-alanine derivative in which one of the methyl hydrogens of D-alanine has been replaced by an acetyl group. It is also related to or classified as 2-amino-4-oxopentanoic acid . It is also related to or classified as D-alanine derivative.
The molecule <smiles>CC(O)C1=NC2=CC=CC=C2C(=O)N1</smiles> is A quinazolin-4-one where the hydrogen atom in position 2 is substituted with a 1-hydroxyethyl group. It is a natural yellow pigment found in many filamentous fungi, including the Aspergillus, Penicillium and Fusarium genera. It has the role of biological pigment. It has the role of marine metabolite. It has the role of Aspergillus metabolite.   It is also related to or classified as secondary alcohol . It is also related to or classified as cyclic amide, secondary amide, quinazoline alkaloid, quinazolines.
The molecule <smiles>O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@H]1O</smiles> is dianion of 1D-myo-inositol 4-phosphate. It has the role of human metabolite. It is also related to or classified as myo-inositol phosphate(2-), inositol phosphate oxoanion.
The molecule <smiles>CC(=O)CC([NH3+])C([O-])=O</smiles> is zwitterionic form of 2-amino-4-oxopentanoic acid having an anionic carboxy group and a protonated amino group. Its functional parent is valerate. It is also related to or classified as alpha-amino-acid zwitterion .
The molecule <smiles>COC1=CC=C2NC=C(CC[NH3+])C2=C1</smiles> is A primary ammonium ion that is the conjugate acid of 5-methoxytryptamine obtained by the protonation of the primary amino group. Major microspecies at pH 7.3. It is a conjugate acid of 5-methoxytryptamine. It is also related to or classified as primary ammonium ion .
The molecule <smiles>P([C@H](NC(=O)C)C)(O)(=O)O</smiles> is A member of the class of acetamides obtained by formal condensation of acetic acid with the amino group of (S)-(1-aminoethyl)phosphonic acid. Its functional parent is (S)-(1-aminoethyl)phosphonic acid. It is a conjugate acid of [(S)-1-acetamidoethyl]phosphonate(1-). It is also related to or classified as acetamides, phosphonic acids.
The molecule <smiles>CC(C(O)=O)c1ccc(c(F)c1)-c1ccccc1</smiles> is A monocarboxylic acid that is a 2-fluoro-[1,1'-biphenyl-4-yl] moiety linked to C-2 of propionic acid. A non-steroidal anti-inflammatory, analgesic and antipyretic, it is used as a pre-operative anti-miotic as well as orally for arthritis or dental pain. It has the role of non-steroidal anti-inflammatory drug. It has the role of non-narcotic analgesic. It has the role of antipyretic. It has the role of EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor. Its functional parent is propionic acid. It is also related to or classified as monocarboxylic acid, fluorobiphenyl.
The molecule <smiles>P([C@H](N)C)(O)(=O)O</smiles> is A primary amino compound that is phosphonic acid having a 1-aminoethyl group attached to the phosphorus. Its functional parent is phosphonic acid. It is a conjugate acid of (S)-(1-aminoethyl)phosphonate. It is also related to or classified as phosphonic acids, primary amino compound.
The molecule <smiles>CCSCCSP(=O)(OC)OC</smiles> is demeton-S-methyl. It has the role of acaricide. It has the role of agrochemical. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor. Its functional parent is 2-(ethylsulfanyl)ethanethiol. It is also related to or classified as organothiophosphate insecticide, organic thiophosphate.
The molecule <smiles>C12=C(N=C(NC1=O)N)NC=N2</smiles> is A 2-aminopurine carrying a 6-oxo substituent. It has the role of mouse metabolite. It has the role of Saccharomyces cerevisiae metabolite. It has the role of Escherichia coli metabolite. It has the role of human metabolite. It has the role of algal metabolite. It is also related to or classified as 2-aminopurines .  It is also related to or classified as purine nucleobase . It is also related to or classified as oxopurine.
The molecule <smiles>NC1=C2N=CN([C@@H]3O[C@](F)(COS(N)(=O)=O)[C@@H](O)[C@H]3O)C2=NC=N1</smiles> is A nucleoside antibiotic that is 5'-O-sulfamoyladenosine in which the hydrogen atom at position 4' is replaced by a fluorine atom. It is a natural product synthesized by several Streptomyces species. It exhibits broad spectrum antibacterial activity, and also has a strong effect against Trypanosoma brucei, the protozoan parasite responsible for the African sleeping sickness. It has the role of nucleoside antibiotic. It has the role of antibacterial agent. It has the role of trypanocidal drug. It has the role of protein synthesis inhibitor. It has the role of bacterial metabolite. Its functional parent is adenosine. It is also related to or classified as 6-aminopurines .  It is also related to or classified as diol . It is also related to or classified as organofluorine compound . It is also related to or classified as adenosines, sulfamate ester.
The molecule <smiles>O(c1ccccc1)c1ccccc1</smiles> is an aromatic ether in which the oxygen is attached to two phenyl substituents. It has been found in muscat grapes and vanilla. It has the role of plant metabolite. It is also related to or classified as aromatic ether.
The molecule <smiles>CC1=CCOC(C1)C=C(C)C</smiles> is a member of the class of pyrans that is 3,6-dihydro-2H-pyran which is substituted at positions 2 and 4 by a 2-methylprop-1-en-1-yl group and a methyl group, respectively. It has a role as a plant metabolite, a flavouring agent and an animal metabolite. It is a member of pyrans, an olefinic compound and a monoterpenoid. It derives from a nerol.
The molecule <smiles>Oc1nc(O)c2[n-]c(O)nc2n1</smiles> is 2,6,8-trihydroxypurin-7-ide. It is a conjugate acid of 2,6,8-trioxo-3,6,8,9-tetrahydro-2H-purine-1,7-diide. It is also related to or classified as urate(1-).
The molecule <smiles>OC=1C(=C(CCCCCCCCC/C=C\CCCCCC)C=CC1)C(O)=O</smiles> is Ginkgolic Acid C17-1. Its functional parent is salicylic acid. It is also related to or classified as hydroxybenzoic acid.
The molecule <smiles>C[NH2+][C@@H]1[C@@H](O)[C@H](OC[C@]1(C)O)O[C@H]1[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C[NH3+])CC[C@H]2NC(C)=O)[C@@H]1O</smiles> is tetracation of N(2')-acetylgentamycin C1a. It is a conjugate acid of N(2')-acetylgentamycin C1a. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>CCCCC/C=C\\C[C@@H]([C@H](C/C=C\\C/C=C\\CCCC(=O)O)O)O</smiles> is a (5Z,8Z,14Z)-11,12-dihydroxyicosatrienoic acid in which the two stereocentres at positions 11 and 12 both have S-configuration. It derives from an arachidonic acid. It is a conjugate acid of a (5Z,8Z,11S,12S,14Z)-11,12-dihydroxyicosatrienoate. It is an enantiomer of a (5Z,8Z,11R,12R,14Z)-11,12-dihydroxyicosatrienoic acid.
The molecule <smiles>O([C@@]1([C@@]2([C@](O)([C@H](O)C1)C=CO[C@H]2O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO)[H])C)C(=O)C</smiles> is 8-O-Acetylharpagide. It is also related to or classified as glycoside . It is also related to or classified as iridoid monoterpenoid.
The molecule <smiles>CCN1C[C@H]2[C@@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)Br</smiles> is (6R,7S,8R)-7-(4-bromophenyl)-4-ethyl-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC(\C=C\C1=C(C)CCCC1(C)C)=C/C=C\C(C)=C\C(O)=O</smiles> is the 11-cis-isomer of retinoic acid. It is a conjugate acid of 11-cis-retinoate. It is also related to or classified as retinoic acid .
The molecule <smiles>CC(C)C[C@H](NC(=O)OCc1ccccc1)C([O-])=O</smiles> is an N-acyl-L-alpha-amino acid anion that is the conjugate base of N-benzyloxycarbonyl-L-leucine. It is also related to or classified as N-acyl-L-alpha-amino acid anion .
The molecule <smiles>C1=C(NC=N1)CCC(=O)[O-]</smiles> is an imidazolyl carboxylic acid anion that is the conjugate base of dihydrourocanic acid, obtained by deprotonation of the carboxy group. It derives from a propionate. It is a conjugate base of a dihydrourocanic acid.
The molecule <smiles>Nc1c(\N=N\c2ccc(cc2)S(=O)(=O)CCOS([O-])(=O)=O)c(cc2cc(c(\N=N\c3ccc(cc3)S(=O)(=O)CCOS([O-])(=O)=O)c(O)c12)S([O-])(=O)=O)S([O-])(=O)=O</smiles> is the organosulfonate oxoanion that is the tetraanionic form of the azo dye remazole black-GR. It has the role of dye. It is also related to or classified as organosulfonate oxoanion . It is also related to or classified as sulfone . It is also related to or classified as bis(azo) compound.
The molecule <smiles>CC(C)N(C[C@@H]1[C@@H]([C@H](N1S(=O)(=O)C)CO)C2=CC=CC=C2)C(=O)CN(C)C</smiles> is 2-(dimethylamino)-N-[[(2S,3S,4S)-4-(hydroxymethyl)-1-methylsulfonyl-3-phenyl-2-azetidinyl]methyl]-N-propan-2-ylacetamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC(=O)N[C@@H](Cc1ccc(O)c(c1)\N=N\c1ccc(cc1)[As](O)(O)=O)C(O)=O</smiles> is an L-tyrosine derivative having an N(alpha)-acetyl substituent and a 4-arsonophenyldiazenyl group at the 3-position of the benzene ring. Its functional parent is arsanilic acid. It is also related to or classified as L-tyrosine derivative, monoazo compound.
The molecule <smiles>[H][C@@]1(C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)C2=CC3=C(N2)C=CC=C3OC)C(=O)CO)CCNC1=O</smiles> is A primary alcohol resulting from the cleavage of the phosphate group of the prodrug PF-07304814. It is an inhibitor of SARS-CoV-1 and -2 main protease (3CLpro) and exhibits potent in vitro antiviral activity. It has the role of EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor. It has the role of anticoronaviral agent. It has the role of drug metabolite. It is also related to or classified as secondary carboxamide . It is also related to or classified as primary alcohol .    It is also related to or classified as pyrrolidin-2-ones . It is also related to or classified as L-leucine derivative, aromatic ether, indolecarboxamide.
The molecule <smiles>C1=CC(=CC=C1C[C@@H](C(=O)[O-])[NH3+])OS(=O)(=O)[O-]</smiles> is an L-alpha-amino acid anion that is the conjugate base of O(4')-sulfo-L-tyrosine; major species ar pH 7.3. It has a role as a human metabolite. It is a conjugate base of an O(4')-sulfo-L-tyrosine.
The molecule <smiles>C/C=C/[C@H](O)[C@@H](O)/C=C/C1=CC=CC(O)=C1C=O</smiles> is A benzaldehyde that is salicylaldehyde which is substituted at position 6 by a (3S,4S,5E)-3,4-dihydroxyhepta-1,5-dien-1-yl group. It is an epimer of pyriculol with stronger phytotoxic activity. It has the role of fungal metabolite. It is also related to or classified as homoallylic alcohol . It is also related to or classified as secondary allylic alcohol .   It is also related to or classified as phenols . It is also related to or classified as benzaldehydes, triol, heptaketide.
The molecule <smiles>[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[C@@]3(O[C@]([C@H]([C@H](C)O)NC(=O)C)([H])[C@@H](NC(C)=O)[C@@H](O)C3)C(=O)O)O)O)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@@]7(O[C@]([C@H]([C@H](C)O)NC(=O)C)([H])[C@@H](NC(C)=O)[C@@H](O)C7)C(=O)O)O)O)O)O)O)O)NC(=O)C)O)O[C@@H]8[C@H](C(O[C@@H]([C@@H]8O)CO)O)NC(=O)C</smiles> is an amino octasaccharide consisting of two beta-D-galactosyl-(1->3)-N-acetyl-D-galactosamine disaccharide units linked beta(1->3), to each galactosyl residue of which is linked beta(1->6) a pseudaminyl-(2->6)-D-glucosyl branch. The molecule represents two of the repeat units of the exopolysaccharide of the the Gram negative pathogen Acinetobacter baumannii strain 54149, of which the majority of the repeat units contain the aforementioned linked pseudaminic acid moiety (PMID:29965749). It is also related to or classified as amino octasaccharide.
The molecule <smiles>O[C@@]12C([C@@](O)(C[C@H]1O)C)[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO)OC=C2</smiles> is Harpagide. It is also related to or classified as glycoside . It is also related to or classified as iridoid monoterpenoid.
The molecule <smiles>C1=CC=C(C(=C1)C(=O)O)O</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 a role as an antiinfective agent, an antifungal agent, a keratolytic drug, an EC 1.11.1.11 (L-ascorbate peroxidase) inhibitor, a plant metabolite, an algal metabolite and a plant hormone. It is a conjugate acid of a salicylate.
The molecule <smiles>CCCC#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)C(=O)C4=CN=CC=C4</smiles> is (6S,7S,8R)-8-(hydroxymethyl)-4-[oxo(3-pyridinyl)methyl]-7-(4-pent-1-ynylphenyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>O1[C@H](C(O)(C)C)[C@@H](O)[C@@H]2[C@]3([C@@H]1CC[C@]4([C@@]3(O)CC[C@@H]5[C@@]4(C=6NC=7C=C(CC(O)C(O)(C)C)C=CC7C6C5)C)C)O2</smiles> is TC-705B. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCC(=O)O</smiles> is the all-cis-isomer of a C22 polyunsaturated fatty acid having four double bonds in the 7-, 10-, 13- and 16-positions. One of the most abundant fatty acids in the early human brain. It has a role as a human metabolite and an algal metabolite. It is a docosatetraenoic acid and an omega-6 fatty acid. It is a conjugate acid of an all-cis-docosa-7,10,13,16-tetraenoate.
The molecule <smiles>O(C(=O)CCCCCCCCC(O)=O)C</smiles> is Sebacic acid monomethyl ester. It is also related to or classified as medium-chain fatty acid .
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)CN(C)S(=O)(=O)C3=CC=C(C=C3)Cl</smiles> is 1-[(3S,9R,10S)-9-[[(4-chlorophenyl)sulfonyl-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]-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>C[C@@]12[C@]([C@]3([C@](CC1)([C@@]4(C(CC3)=C[C@H](CC4)OC(CC)=O)[H])[H])[H])(CC[C@@H]2OC(CC)=O)[H]</smiles> is A steroid ester resulting from the formal condensation of the carboxy group of propanoic acid with the 3beta and 17beta hydroxy groups of bolandiol. Its functional parent is bolandiol.   It is also related to or classified as diester . It is also related to or classified as steroid ester, anabolic androgenic steroid.
The molecule <smiles>NS(=O)(=O)N</smiles> is the simplest of the sulfamic acids consisting of a single sulfur atom covalently bound by single bonds to two amino groups and by double bonds to two oxygen atoms.
The molecule <smiles>[H][C@@]1(C[C@]2([H])C(=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@]2([H])C=C)C(=O)OC)[NH2+]CCc2cc(O)c(O)cc12</smiles> is the ammonium ion resulting from addition of a proton to the nitrogen of deacetylisoipecoside. It is a conjugate acid of deacetylisoipecoside. It is also related to or classified as organic anion, ammonium ion derivative.
The molecule <smiles>C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)[C@H](CCC(C)C)O</smiles> is an oxysterol that is the 22S-hydroxy derivative of cholesterol. It is a 22-hydroxy steroid, an oxysterol and a 3beta-hydroxy-Delta(5)-steroid. It derives from a cholesterol.
The molecule <smiles>[Na+].[Na+].[Na+].[Na+].Nc1c(\N=N\c2ccc(cc2)S(=O)(=O)CCOS([O-])(=O)=O)c(cc2cc(c(\N=N\c3ccc(cc3)S(=O)(=O)CCOS([O-])(=O)=O)c(O)c12)S([O-])(=O)=O)S([O-])(=O)=O</smiles> is A bis(azo) compound with two aryldiazenyl moieties placed at positions 2 and 7 of a multi-substituted naphthalene. It has the role of dye. It is also related to or classified as sulfone . It is also related to or classified as organic sodium salt, bis(azo) compound.
The molecule <smiles>[O-]C(=O)CCCCCCCCCCC([O-])=O</smiles> is A dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of  dodecanedioic acid; major species at pH 7.3. It has the role of human metabolite. It is also related to or classified as saturated dicarboxylic acid dianion(2-) .
The molecule <smiles>OC[C@H]1O[C@H]([C@H](OP([O-])([O-])=O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> is A organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of uridine 2'-phosphate. Major structure at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as ribonucleoside 2'-monophosphate(2-) . It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>CN(C)CC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CCCCN3[C@@H]2CO)C(=O)NC4=CC=CC=C4F</smiles> is (8R,9S,10S)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-N-(2-fluorophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>S(C(CC(O)=O)C(O)=O)C[C@H](N)C(O)=O</smiles> is an L-cysteine thioether that is L-cysteine in which the hydrogen of the thiol group has been replaced by a 1,2-dicarboxyethyl group. It is a chemical modification which occurs in tissue proteins and formed by a Michael addition of cysteine to fumaric acid. It has the role of Maillard reaction product. It has the role of human metabolite. It is also related to or classified as tricarboxylic acid, L-cysteine thioether.
The molecule <smiles>CCCCCCCC(=O)C(=O)O</smiles> is a nine-carbon straight-chain 2-oxo monocarboxylic acid. It derives from a nonanoic acid. It is a conjugate acid of a 2-oxononanoate.
The molecule <smiles>O=C1N([C@H]([C@H](C1)C(OC)=O)C=2C=CC=NC2)C</smiles> is Rac-trans-4-cotininecarboxylic acid methyl ester. It is also related to or classified as pyridines, pyrrolidines.
The molecule <smiles>[H][C@@]12CC[C@@]([H])(C1)N1C(=O)C3=C(O)C(=O)C(=CN3C[C@@]1([H])O2)C(=O)NCC1=C(F)C=C(F)C=C1F</smiles> is A monocarboxylic acid amide obtained by formal condensation of the carboxy group of (2R,5S,13aR)-8-hydroxy-7,9-dioxo-2,3,4,5,7,9,13,13a-octahydro-2,5-methanopyrido[1',2':4,5]pyrazino[2,1-b][1,3]oxazepine-10-carboxylic acid with the amino group of 2,4,6-trifluorobenzylamine. It is a second-generation integrase strand transfer inhibitor (INSTI) and used (as its sodium salt) for the treatment of HIV-1. It has the role of HIV-1 integrase inhibitor. It is a conjugate acid of bictegravir(1-). It is also related to or classified as secondary carboxamide . It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as organic heterotetracyclic compound, trifluorobenzene.
The molecule <smiles>CC(C)N(C[C@@H]1[C@@H]([C@H](N1)CO)C2=CC=C(C=C2)C3=CCCCC3)C(=O)COC</smiles> is N-[[(2S,3S,4S)-3-[4-(1-cyclohexenyl)phenyl]-4-(hydroxymethyl)-2-azetidinyl]methyl]-2-methoxy-N-propan-2-ylacetamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>[NH3+]C1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O</smiles> is conjugate base of 5-phospho-D-ribosylamine having an anionic phosphate and a cationic amino group; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>CCCCCCC(C)(C)C1=CC(=C(C(=C1)OC)[C@H]2C=C([C@H]3C[C@@H]2C3(C)C)CO)OC</smiles> is a carbobicyclic compound that is bicyclo[3.1.1]hept-2-ene which is substituted by a hydroxymethyl group at position 2, a 2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl group at position 4, and two methyl groups at position 6 (the 1S,4S,5S stereoisomer). A highly selective and effective cannabinoid type-2 agonist and the enantiomer of HU-433. It has a role as a CB2 receptor agonist, an anti-inflammatory agent, a bone density conservation agent, an apoptosis inhibitor and an antihypertensive agent. It is a bridged compound, a carbobicyclic compound, an aromatic ether, a synthetic cannabinoid and a primary allylic alcohol.
The molecule <smiles>NC(=O)C[C@@H]([NH3+])C(O)=O</smiles> is D-asparaginium. It is a conjugate acid of D-asparagine. It is also related to or classified as asparaginium .
The molecule <smiles>Cl[C@@]12C(=O)C3=C(O)C4=C(O)C=C3C([C@@]1(OC(C)(C)[C@@H](C2)Cl)CC=C(CCC(C(C4)=C)O)C)=O</smiles> is 16-dechloro-16-hydroxynapyradiomycin C2. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.