mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC(=O)CCCCC/C=C\\C/C=C\\C/C=C\\CC</smiles> is a monogalactosyldiacylglycerol 34:4 in which the 1- and 2-acyl groups are specified as oleoyl and (7Z,10Z,13Z)-hexadecatrienoyl respectively. It has a role as a Brassica napus metabolite.
The molecule <smiles>CC1=CC(=C(C=C1)N(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C)OCCOC2=C(C=CC(=C2)C3=C4C=C5CCC[N+]6=C5C(=C4OC7=C3C=C8CCCN9C8=C7CCC9)CCC6)N(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C</smiles> is a cationic fluorescent dye derived from a xanthene-based heteroheptacycle. It has a role as a fluorochrome. It is an organic heteroheptacyclic compound and an iminium ion. It derives from a hydride of a 2,3,6,7,12,13,16,17-octahydropyrido[3,2,1-ij]quinolizino[1',9':6,7,8]chromeno[2,3-f]quinolin-18-ium.
The molecule <smiles>COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3)O)O)O)OC</smiles> is a dimethoxyflavone that is flavone substituted by methoxy groups at positions 6 and 7 and hydroxy groups at positions 5, 3' and 4' respectively. It has a role as a plant metabolite. It is a trihydroxyflavone and a dimethoxyflavone. It derives from a flavone.
The molecule <smiles>CN(C)CCC=C1c2ccccc2CCc2ccccc12</smiles> is an organic tricyclic compound that is 10,11-dihydro-5H-dibenzo[a,d][7]annulene substituted by a 3-(dimethylamino)propylidene group at position 5. It has the role of tropomyosin-related kinase B receptor agonist. It has the role of antidepressant. It has the role of adrenergic uptake inhibitor. It has the role of xenobiotic. It has the role of environmental contaminant. It is also related to or classified as tertiary amine . It is also related to or classified as carbotricyclic compound.
The molecule <smiles>[NH3+][C@@H](Cc1ccc(OP([O-])([O-])=O)cc1)C([O-])=O</smiles> is an optically active form of O(4)-phosphonatotyrosine(2-) having L-configuration. It is also related to or classified as O(4)-phosphonatotyrosine(2-) .
The molecule <smiles>O([C@@H]1[C@@H](O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)C(O[C@@H]([C@@H]1O)CO)O)[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3NC(=O)C)CO</smiles> is an amino trisaccharide that is D-galactopyranose in which the hydroxy groups at positions 2 and 3 have been converted into the corresponding alpha-D-glucopyranosyl and 2-acetamido-2-deoxy-alpha-D-glucopyranosyl derivatives, respectively. It is also related to or classified as acetamides, amino trisaccharide.
The molecule <smiles>CC(=O)O[C@@H]1C[C@@H]2[C@](C=CC(=O)C2(C)C)([C@@H]3[C@@]1(C4=CC(=O)O[C@@]([C@@]4(CC3)C)(C5=COC=C5)O)C)C</smiles> is a limonoid found in Azadirachta indica. It has a role as a plant metabolite. It is a delta-lactone, a cyclic terpene ketone, an enone, a member of furans, a limonoid, a tetracyclic triterpenoid, an acetate ester and a tertiary alcohol.
The molecule <smiles>C1=CC=C2C(=C1)C(=CN2S(=O)(=O)O)C/C(=N/OS(=O)(=O)O)/S[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O</smiles> is an indolylmethylglucosinolic acid that is glucobrassicin bearing an additional sulfo group on the indole nitrogen. It is an indolyl carbohydrate and an indolylmethylglucosinolic acid. It derives from a glucobrassicin. It is a conjugate acid of a sulfoglucobrassicin(1-).
The molecule <smiles>CC(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[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)([O-])[O-])O)O)O)[C@H](C(=O)NCCC(=O)NCCS)O</smiles> is an organophosphate oxoanion that is the tetraanion formed from 2'-(5"-phosphoribosyl)-3'-dephospho-CoA by global deprotonation of the phosphate and diphosphate groups. Major species at pH 7.3. It is a conjugate base of a 2'-(5''-phosphoribosyl)-3'-dephospho-CoA.
The molecule <smiles>O=C(O)C=CC(=C(C(O)=O)Cl)Cl</smiles> is A dichloromuconic acid in which the two chloro groups are placed at positions 2 and 3. It is a conjugate acid of 2,3-dichloromuconate(2-). It is also related to or classified as dichloromuconic acid.
The molecule <smiles>CC1=CC(=C(C2=CC(=C(C=C2)N)C)C3=CC(=C(C=C3)N)C)C=CC1=N</smiles> is an imine that is 2-methyl-4-methylidenecyclohexa-2,5-dien-1-imine in which both the hydrogens of the methylidene group are replaced by 4-amino-3-methylphenyl groups. The hydrochloride salt is the histological dye 'new fuchsin'. It has a role as a fluorochrome and a histological dye. It is an imine and a substituted aniline. It is a conjugate base of a new fuchsin(1+).
The molecule <smiles>C[C@@H](C/C=C/C(C)(C)OC)[C@@H]1CC[C@]2([C@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C</smiles> is a tirucallane triterpenoid that is (13alpha,14beta,17alpha,20S,23E)-lanosta-23-ene substituted by an oxo group at position 3 and a methoxy group at position 25. It has been isolated from the stem and stem barks of Cornus walteri. It has a role as a plant metabolite. It is a tirucallane triterpenoid, a cyclic terpene ketone, an ether and a 3-oxo-5alpha-steroid.
The molecule <smiles>NP(=N)(c1ccccc1)c1ccccc1</smiles> is A phosphinamidine having two phenyl groups attached to the phosphorus. Its functional parent is diphenylphosphinic acid. It is also related to or classified as phosphinamidine .
The molecule <smiles>C1=2C3=C4C5=C(C(=O)C(=C4C[C@@H](C)O)OC)C([O-])=CC6=C5C1=C(C=C(C2C(=O)C(=C3C[C@@H](C)O)OC)[O-])OCO6</smiles> is A phenolate anion resulting from the deprotonation of the two hydroxy groups at position 5 and 12 of cercosporin. Major microspecies at pH 7.3. It is also related to or classified as phenolate anion.
The molecule <smiles>C1C2=C(C=CC(=C2O)O)C3=C(O1)C(=O)C4=C(C=C(C=C4O3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O</smiles> is a homoflavonoid glycoside that is ophioglonin attached to a beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It has been isolated from Ophioglossum pedunculosum. It has a role as a metabolite and a plant metabolite. It is a beta-D-glucoside, a homoflavonoid glycoside, a hydroxy homoflavonoid and a monosaccharide derivative. It derives from an ophioglonin.
The molecule <smiles>CC(=CCC1=C(C(=C(C=C1O)OC)C(=O)CCC2=CC=C(C=C2)O)O)C</smiles> is a member of the class of dihydrochalcones that is the alpha,beta-dihydro derivative of xanthohumol. Isolated from Humulus lupulus, it exhibits inhibition of NO production. It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a member of dihydrochalcones, a polyphenol and an aromatic ether.
The molecule <smiles>[2H]C([2H])([2H])N(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12</smiles> is A deuterated compound that is amitriptyline in which three hydrogen atoms of the methyl group are replaced by deuterium. Its functional parent is amitriptyline. It is also related to or classified as deuterated compound.
The molecule <smiles>COC1=C(C=C(C=C1)NC2=C3C=C(SC3=NC=N2)C4=CC=CC=C4)OC</smiles> is N-(3,4-dimethoxyphenyl)-6-phenyl-4-thieno[2,3-d]pyrimidinamine. It is also related to or classified as thienopyrimidine . It is also related to or classified as dimethoxybenzene.
The molecule <smiles>C1=CC=C2C(=C1)C=COC2=O</smiles> is the simplest member of the class of isocoumarins that is 1H-isochromene which is substituted by an oxo group at position 1. It derives from a hydride of a 1H-isochromene.
The molecule <smiles>CCCCCCCCCC1=C(C(=C2C3=CC=CC4=C3C(=CC=C4)C2=C1C5=CC=C(C=C5)Br)C6=CC=C(C=C6)Br)CCCCCCCC</smiles> is an organobromine compound that is fluoranthene in which the hydrogens at positions 7 and 10 are substituted by 4-bromophenyl groups, while those at positions 8 and 9 are substituted by nonyl and octyl groups, respectively. It derives from a hydride of a fluoranthene.
The molecule <smiles>C(CC=CC)C=CC</smiles> is an alkadiene that is octane with the two double bonds located at positions 2 and 6. It is also related to or classified as alkadiene .
The molecule <smiles>CCCCCSCC(=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 medium-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (pentylsulfanyl)acetic acid. It derives from an octanoyl-CoA and a 2-(pentylsulfanyl)acetic acid.
The molecule <smiles>CC1=C(C=C(C=C1)C(=O)[O-])C</smiles> is a dimethylbenzoate in which the two methyl groups are located at positions 3 and 4. It derives from a benzoate. It is a conjugate base of a 3,4-dimethylbenzoic acid.
The molecule <smiles>C1=CC=C(C(=C1)C2=C3C=C(C(=O)C(=C3OC4=C(C(=C(C=C24)Br)[O-])Br)Br)Br)C(=O)[O-]</smiles> is a carboxylic acid anion resulting from the removal of protons from the phenolic hydroxy group and the carboxy group of 2',4',5',7'-tetrabromofluorescein. It has a role as a fluorochrome. It is a phenolate anion and a member of benzoates. It is a conjugate base of a 2',4',5',7'-tetrabromofluorescein.
The molecule <smiles>[119Sn]</smiles> is the stable isotope of tin with relative atomic mass 118.903311, 8.59 atom percent natural abundance and nuclear spin (1)/2.
The molecule <smiles>[H][C@@]12Cc3c[nH]c4cccc(C1=C[C@H](CN2C)C(=O)N(CC)CC)c34</smiles> is an ergoline alkaloid arising from formal condensation of lysergic acid with diethylamine. It has the role of hallucinogen. It has the role of serotonergic agonist. It has the role of dopamine agonist. Its functional parent is lysergamide. It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as organic heterotetracyclic compound, ergoline alkaloid.
The molecule <smiles>C([C@H]1[C@H]([C@H]([C@@H]([C@H](O1)OP(=O)(O)O)O)O)O)O</smiles> is a L-galactose 1-phosphate compound having beta-configuration about the anomeric centre. It derives from a beta-L-galactose. It is a conjugate acid of a beta-L-galactose 1-phosphate(2-).
The molecule <smiles>CC(=O)OCC1=CC(=C(C=C1)OC)OC</smiles> is an acetate ester obtained by the formal condensation of (3,4-dimethoxyphenyl)methanol (veratryl alcohol) with acetic acid. It is an acetate ester and a dimethoxybenzene. It derives from a (3,4-dimethoxyphenyl)methanol.
The molecule <smiles>N(c1ccccc1)P(=Nc1ccccc1)(c1ccccc1)c1ccccc1</smiles> is N,N',P,P-tetraphenylphosphinimidic amide. Its functional parent is P,P-diphenylphosphinimidic amide. It is also related to or classified as phosphinamidine .
The molecule <smiles>C12=C(C3=C(C=C(C(=C3C=C1C[C@H](OC2=O)CC(OC)=O)C=4C5=CC6=C(C(=C5C(=CC4OC)O)O)C(O[C@@H](C6)CC(OC)=O)=O)OC)O)O</smiles> is A dimethyl 2,2'-(9,9',10,10'-tetrahydroxy-7,7'-dimethoxy-1,1'-dioxo-3,3',4,4'-tetrahydro-[6,6'-binaphtho[2,3-c]pyran]-3,3'-diyl)diacetate  in which the the 3 and 3' positions (bearing the 2-methoxy-2-oxoethyl (CH2CO2Me) groups) both have S configuration, while the 6 and 6' positions (where the binaphthopyran units are linked) have Sa configuration (the P atropisomer). It is found in trace amounts (with much greater amounts of the M atropisomer) in the fungus Paecilomyces variotii derived from the inner tissues of the giant jellyfish Nemopilema nomurai. Its functional parent is semiviriditoxin. It is also related to or classified as dimethyl 2,2'-(9,9',10,10'-tetrahydroxy-7,7'-dimethoxy-1,1'-dioxo-3,3',4,4'-tetrahydro-[6,6'-binaphtho[2,3-c]pyran]-3,3'-diyl)diacetate .
The molecule <smiles>CC(CCO)O</smiles> is a butanediol compound having two hydroxy groups in the 1- and 3-positions. It is a butanediol and a glycol. It derives from a hydride of a butane.
The molecule <smiles>OC(C(O)C=N)CO</smiles> is A triol consisting of 1-iminobutane with three hydroxy substituents placed at positions 2, 3 and 4.  It is also related to or classified as aldimine . It is also related to or classified as triol.
The molecule <smiles>C(=C\\C=O)\\C=C(/C(=O)[O-])\\N</smiles> is conjugate base of 2-aminomuconic 6-semialdehyde arsing from deprotonation of the carboxylic acid function. It has a role as a human metabolite. It is a conjugate base of a 2-aminomuconic 6-semialdehyde.
The molecule <smiles>[H]C(=O)Nc1cc(ccc1O)[C@@H](O)C[NH2+][C@H](C)Cc1ccc(OC)cc1</smiles> is an ammonium ion resulting from the protonation of the non-formylated amino group of arformoterol. It is a conjugate acid of arformoterol. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>C1=CC=C(C=C1)C[C@@H](C(=O)NCCCNCCCCN)NC(=O)C2C(O2)C(=O)O</smiles> is an epoxide which is a carboxamide obtained by the formal condensation of one of the carboxy groups of oxirane-2,3-dicarboxylic acid with N-{3-[(4-aminobutyl)amino]propyl}-L-phenylalaninamide. It is a natural product, isolated from Gliocladium sp. F-2665. TMC-52C acts as an inhibitor of cysteine proteinases, particularly cathepsin B (EC 3.4.22.1), cathepsin L (EC 3.4.22.15), and papain (EC 3.4.22.2), with IC50 values of 460 nM, 10 nM, and 88 nM, respectively. The epoxide group has trans configuration but its exact stereochemistry is uncertain: it is either (2R,3R) or (2S,3S). It has a role as an antimicrobial agent, a cathepsin B inhibitor, a cathepsin L (EC 3.4.22.15) inhibitor, an EC 3.4.22.2 (papain) inhibitor and a fungal metabolite. It is an epoxide, a monocarboxylic acid, a primary amino compound, a secondary amino compound and a dicarboxylic acid monoamide.
The molecule <smiles>[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C(C)(C)C)C(=O)N(CC)CC</smiles> is A deuterated compound that is  lysergic acid diethylamide in which the three methyl hydrogens are replaced by deuterium. Its functional parent is lysergic acid diethylamide. It is also related to or classified as deuterated compound.
The molecule <smiles>CC(CN1C2=CC=CC=C2SC3=CC=CC=C31)N(C)C.Cl</smiles> is the hydrochloride salt of promethazine. It has a role as an antipruritic drug, a H1-receptor antagonist, a local anaesthetic, an antiemetic, a sedative, an anti-allergic agent and an anticoronaviral agent. It contains a promethazine(1+).
The molecule <smiles>C1=CC2=NC3=C(C=CC=C3N[C@H]2C(=C1)C(=O)[O-])C(=O)[O-]</smiles> is a dicarboxylic acid dianion obtained by deprotonation of the carboxy groups of (5aS)-5,5a-dihydrophenazine-1,6-dicarboxylic acid; major species at pH 7.3. It is a conjugate base of a (5aS)-5,5a-dihydrophenazine-1,6-dicarboxylic acid.
The molecule <smiles>[H]OS[H]</smiles> is sulfenic acid. It is a conjugate acid of sulfenate. It is also related to or classified as sulfur oxoacid.
The molecule <smiles>C(CNC1=C(C(NC(N1)=O)=O)/N=C/C(=O)C)O</smiles> is A nucleobase analogue that is uracil substituted with a (2-hydroxyethyl)amino group at position 6 and an (E)-(2-oxopropylidene)amino group at position 5; one of 20 modifications to the potent microbial riboflavin-based metabolite antigen 5-(2-oxopropylideneamino)-6-D-ribityl aminouracil (5-OP-RU), an activator of mucosal-associated invariant T (MAIT) cells when presented by the MR1 protein (reported in MED:32123373). It has the role of epitope. Its functional parent is uracil. It is also related to or classified as pyrimidone, nucleobase analogue.
The molecule <smiles>C[C@]12[C@H](C(=O)N[C@]1(C(=O)O2)[C@H]([C@H]3CCCC=C3)O)CCCl</smiles> is a salinosporamide in which the core (1R)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione skeleton is substituted at positions 1, 4, and 5 by (1S)-cyclohex-2-en-1-yl(hydroxy)methyl, 2-chloroethyl, and methyl groups, respectively (the 1R,4R,5S diastereoisomer). A potent proteasome inhibitor, it has attracted interest for potential use in the treatment of various cancers. It has a role as an antineoplastic agent and a proteasome inhibitor. It is a salinosporamide, an organochlorine compound, an organic heterobicyclic compound, a beta-lactone and a gamma-lactam.
The molecule <smiles>CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@@]4([C@H](CC[C@@]4([C@@H]3CC[C@@]2(C1)O)O)C5=CC(=O)OC5)C)C=O</smiles> is an acetate ester that is strophanidin acetylated at the 3beta-hydroxy group. It has a role as an anti-arrhythmia drug. It derives from a strophanthidin.
The molecule <smiles>COC1=C(C(=C(C(=C1)C2=CC(=C(C=C2)O)O)OC)O)C3=CC(=C(C=C3)O)O</smiles> is a para-terphenyl that is the 3,3''-dihydroxy derivative of terphenyllin. It has been isolated from Aspergillus taichungensis. It has a role as an Aspergillus metabolite. It is a para-terphenyl, a dimethoxybenzene and a member of catechols. It derives from a terphenyllin.
The molecule <smiles>O([C@]([C@](O[H])(C(=O)C(O[H])([H])[H])[H])([C@](O[H])(C([H])([H])[H])[H])[H])[H]</smiles> is A fuculose with D-configuration. It is also related to or classified as organic molecular entity.
The molecule <smiles>CCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCC</smiles> is 1,2-didecanoylglycerol. It is also related to or classified as 1,2-diglyceride . It is also related to or classified as decanoate ester .
The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCCCCCCCCC/C=C\\CCCCCCCC)O</smiles> is a beta-D-glucosyl-N-acylsphingosine in which the acyl group is specified as (15Z)-tetracosenoyl. It has a role as a mouse metabolite. It derives from a (15Z)-tetracosenoic acid.
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)OCC(C)C)[C@@H](C)CO</smiles> is N-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcarbamic acid 2-methylpropyl ester. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=C(C=C(C(=C1SC2=C(C(=CC(=C2)Cl)Cl)O)O)Cl)Cl</smiles> is an aryl sulfide that is diphenyl sulfide in which each phenyl group is substituted at position 2 by hydroxy and at positions 3 and 5 by chlorine. A fungicide and anthelmintic, it was used in various topical drug products for the treatment of liver flukes, but withdrawn after being shown to be a potent photosensitizer with the potential to cause serious skin disorders. It has a role as an antiplatyhelmintic drug and an antifungal agrochemical. It is an aryl sulfide, an organochlorine pesticide, a dichlorobenzene, a polyphenol, a bridged diphenyl fungicide and a bridged diphenyl antifungal drug.
The molecule <smiles>CCCCCCCCCCCCCCCCOP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O</smiles> is an adenosine 5'-phosphate that is the monohexadecyl ester of AMP. It has a role as a fungicide and an EC 6.2.1.3 (long-chain-fatty-acid--CoA ligase) inhibitor. It is an adenosine 5'-phosphate and a purine ribonucleoside 5'-monophosphate.
The molecule <smiles>C1=CC(=CC=C1C[C@@H](C(=O)N[C@@H](CO)C(=O)O)N)O</smiles> is a dipeptide obtained by formal condensation of the carboxy group of L-tyrosine with the amino group of L-serine. It derives from a L-tyrosine and a L-serine.
The molecule <smiles>COCCOCCOC</smiles> is a polyether that is the dimethyl ether derivative of diethylene glycol. It has a role as a solvent, a xenobiotic and an environmental contaminant. It derives from a diethylene glycol.
The molecule <smiles>C([C@H]([C@H]([C@@H](C(C)=O)O)O)O)O</smiles> is the deoxy form of the rare sugar L-fructose. It is also related to or classified as organic molecular entity.
The molecule <smiles>CN(CC(=O)O)S(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F</smiles> is a sulfonamide that is the N-methyl derivative of perfluorooctane sulfonamidoacetic acid. It has a role as a xenobiotic and an environmental contaminant. It is an organofluorine compound, a monocarboxylic acid and a sulfonamide.
The molecule <smiles>COC1=C(C=CC(=C1)/C=C/C(=O)OCCCCCCCCCCCCCCCC(=O)O)O</smiles> is the O-feruloyl derivative of 16-hydroxyhexadecanoic acid. It derives from a ferulic acid. It is a conjugate acid of a 16-feruloyloxypalmitate.
The molecule <smiles>C([C@]([NH3+])(C)CO)([O-])=O</smiles> is an amino acid zwitterion obtained from the transfer of a proton from the carboxy group to the amino group of 2-methyl-L-serine. Major species at pH 7.3. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>CC(=CCC1=C(C=CC(=C1)C(=O)NC2=C(C3=C(C=C(C=C3)O)OC2=O)O)O)C</smiles> is a hydroxycoumarin that is novobiocic acid lacking the 8-methyl group. It has a role as a metabolite. It is a member of benzamides, a hydroxycoumarin and a polyphenol. It is a conjugate acid of an 8-desmethylnovobiocic acid(1-).
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCC2CC2CCCCCCCCCCCCCCCCCC)O)C(=O)[O-]</smiles> is a C82 alpha-mycolate having a C56 meromycolic chain with two cis cyclopropyl functions and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has a role as a bacterial metabolite. It is an an alpha-mycolate and a hydroxy fatty acid anion. It is a conjugate base of a (2R)-2-[(1R)-1-hydroxy-22-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}docosyl]hexacosanoic acid.
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC=CC(=C3)C)N=N2)[C@H](C)CO</smiles> is (8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(3-methylphenyl)methyl]amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H]1CC(=O)[C@]2([C@@H](O1)O[C@@H]3[C@H]([C@@H]([C@@H]([C@@H]([C@H]3O2)NC)O)NC)O)O</smiles> is a pyranobenzodioxin and antibiotic that is active against gram-negative bacteria and used (as its dihydrochloride pentahydrate) to treat gonorrhea. It is produced by the bacterium Streptomyces spectabilis. It has a role as an antimicrobial agent, a bacterial metabolite and an antibacterial drug. It is a cyclic hemiketal, a cyclic acetal, a cyclic ketone, a secondary amino compound, a pyranobenzodioxin and a secondary alcohol. It is a conjugate base of a spectinomycin(2+) and a spectinomycin(1+).
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(C(=O)O)O</smiles> is a very long-chain hydroxy fatty acid composed of lignoceric acid having a 2-hydroxy substituent. It is a straight-chain fatty acid, a 2-hydroxy fatty acid and a very long-chain fatty acid. It derives from a tetracosanoic acid. It is a conjugate acid of a 2-hydroxytetracosanoate.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C=C\\[C@H](C/C=C\\CCCC(=O)O)OO</smiles> is a HPETE in which the hydroperoxy group is located at position 8S and the four double bonds at position 5, 9, 11 and 14 (the 5Z,9E,11Z,14Z-geoisomer). It has a role as a mouse metabolite. It derives from an icosa-5,9,11,14-tetraenoic acid. It is a conjugate acid of an 8(S)-HPETE(1-). It is an enantiomer of an 8(R)-HPETE.
The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)CC3CCOCC3)C</smiles> is N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-5-(4-oxanylmethyl)-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COC(=O)C1=C(OC)C(Cl)=CC=C1Cl</smiles> is the methyl ester of dicamba. It has the role of herbicide. It has the role of synthetic auxin. It has the role of agrochemical. It has the role of environmental contaminant. Its functional parent is dicamba. It is also related to or classified as dichlorobenzene .  It is also related to or classified as methyl ester . It is also related to or classified as monomethoxybenzene.
The molecule <smiles>C1CCC(CC1)[NH3+]</smiles> is an ammonium ion resulting from the protonation of the amino group of cyclohexylamine. It has a role as a human xenobiotic metabolite. It is a conjugate acid of a cyclohexylamine.
The molecule <smiles>CC[C@H](C)[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)N</smiles> is a glutamyl-L-amino acid having L-isoleucine as the L-amino acid component. It has a role as a human metabolite. It is a conjugate acid of a gamma-Glu-Ile(1-).
The molecule <smiles>CCCCCCC(C)O</smiles> is an octanol carrying the hydroxy group at position 2. It has the role of volatile oil component. It has the role of plant metabolite. It is also related to or classified as secondary alcohol . It is also related to or classified as octanol.
The molecule <smiles>C1CNC[C@@H](C2=CC(=C(C=C21)O)O)C3=CC=CC=C3</smiles> is a 1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol that is the R-enantiomer of SKF 38393. It is a conjugate base of a (R)-SKF 38393(1+). It is an enantiomer of a (S)-SKF 38393.
The molecule <smiles>C1=COC=N1</smiles> is a five-membered monocyclic heteroarene that is an analogue of cyclopentadiene with O in place of CH2 at position 1 and N in place of CH at position 3. It is a mancude organic heteromonocyclic parent, a monocyclic heteroarene and a member of 1,3-oxazoles.