anonymous041/ChEBI-Augmented huggingface dataset:
The molecule CC1=C(C2=CC3=C(C(=C([N-]3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1[N-]2)C)C=C)C)C=C)C)CCC(=O)O)CCC(=O)O is a member of protoporphyrins. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a protoporphyrin.
The molecule NC(=O)c1cccc(c1)C(N)=O NC(=O)c1cccc(c1)C(N)=O is isophthalamide. Its functional parent is isophthalic acid . It is also related to or classified as benzenedicarboxamide  .
The molecule [C@@H]([C@@H](C(O)=O)N)(O)C#C [C@@H]([C@@H](C(O)=O)N)(O)C#C is A non-proteinogenic L-alpha-amino acid that is L-propargylglycine which is carrying a hydroxy group at the 3R position. It has the role of antibacterial agent . It has the role of antimetabolite . It has the role of fungal metabolite . It has the role of bacterial metabolite . Its functional parent is L-propargylglycine . It is also related to or classified as terminal acetylenic compound  . It is also related to or classified as non-proteinogenic L-alpha-amino acid .
The molecule C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@@H]4C[C@]5([C@H]3CC[C@@H]5C(=O)CO)C(O4)O is a 3-oxo-Delta(4) steroid, a 21-hydroxy steroid, a 20-oxo steroid and a primary alpha-hydroxy ketone. It derives from an aldosterone.
The molecule OC(=O)C/C=C\CCCC/C=C\CCCC/C=C\CCCCCC OC(=O)C/C=C\CCCC/C=C\CCCC/C=C\CCCCCC is 3Z,9Z,15Z-docosatrienoic acid. It is also related to or classified as very long-chain fatty acid  .
The molecule CC1=C(C(=O)C2=NC3=C(N=C(NC3=O)[O-])N(C2=C1)C[C@@H]([C@@H]([C@@H](COP(=O)([O-])OP(=O)([O-])OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)O)C is the trianion arising from deprotonation of the diphosphate hydroxy groups and the imide nitrogen of 6-hydroxy-FAD. It has a role as a cofactor. It is a conjugate base of a 6-hydroxy-FAD.
The molecule COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3)O)O)O)O is a tetrahydroxy-monohydroxy-flavone, with the four hydroxy groups at C-3',-4',-5 and 6, and the methoxy group at C-7. It has been isolated from a number of plant species, including Eremosparton songoricum, Rabdosia japonica and Ruellia tuberosa. It has a role as an EC 1.17.3.2 (xanthine oxidase) inhibitor and a metabolite. It is a tetrahydroxyflavone and a monomethoxyflavone.
The molecule C1CCC(CC1)C#CC2=CC=C(C=C2)[C@@H]3[C@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)NC5=CC=CC=C5 C1CCC(CC1)C#CC2=CC=C(C=C2)[C@@H]3[C@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)NC5=CC=CC=C5 is (6S,7R,8S)-7-[4-(2-cyclohexylethynyl)phenyl]-8-(hydroxymethyl)-2-oxo-N-phenyl-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=C3C(=CC(=C4[C@@H]5[C@H]([C@H](OC6=C5C(=CC(=C6[C@@H]7[C@H]([C@H](OC8=C(C(=CC(=C78)O)O)[C@@H]9[C@H]([C@H](OC1=C(C(=CC(=C91)O)O)[C@@H]1[C@H]([C@H](OC2=CC(=CC(=C12)O)O)C1=CC(=C(C=C1)O)O)O)C1=CC(=C(C=C1)O)O)O)C1=CC(=C(C=C1)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O is a proanthocyanidin isolated from Cinnamomum cassia. It has a role as a plant metabolite. It is a proanthocyanidin and a hydroxyflavan.
The molecule CC(C)C1CCC(C)=CC1=O CC(C)C1CCC(C)=CC1=O is A p-menthane monoterpenoid that is cyclohex-2-en-1-one substituted by a methyl group at position 3 and an isopropyl group at position 6. It has the role of volatile oil component . It has the role of plant metabolite . It is also related to or classified as p-menthane monoterpenoid , cyclic terpene ketone .
The molecule CC(=O)C[C@H](C(=O)O)N is a D-alanine derivative in which one of the methyl hydrogens of D-alanine has been replaced by an acetyl group. It is a 2-amino-4-oxopentanoic acid and a D-alanine derivative. It is a tautomer of a (R)-2-amino-4-oxopentanoic acid zwitterion.
The molecule [C@@H]([C@@H](C([O-])=O)[NH3+])(O)C#C [C@@H]([C@@H](C([O-])=O)[NH3+])(O)C#C is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy group to the amino group of L-beta-ethynylserine. The major species at pH 7.3. It has the role of antibacterial agent . It has the role of antimetabolite . It is also related to or classified as L-alpha-amino acid zwitterion  .
The molecule CC(=CCC1=C2C(=C3C(=C1O)C(=O)C(=C(O3)C4=CC(=C(C=C4)C[C@@H](C(=C)C)O)O)O)CCC(O2)(C)C)C is an extended flavonoid that is flavonol with additional hydroxy groups at position 5 and 3', a 2,2-dimethyldihydropyrano ring fused to ring A across positions 7 and 8, a prenyl group at position 6 and a (2S)-2-hydroxy-3-methylbut-3-en-1-yl group at position 4'. Isolated from the roots of Dorstenia psilurus, it exhibits alpha-glucosidase inhibitory activity. It has a role as a metabolite and an EC 3.2.1.20 (alpha-glucosidase) inhibitor. It is a member of flavonols, an extended flavonoid, a trihydroxyflavone and a pyranochromane.
The molecule CC1=C(C2=C(C(=C1OS(=O)(=O)O)C)SC(=N2)NC)CC3=CN=CC=C3 is an aryl sulfate obtained by sulfation of the phenolic hydroxy group of the anti-inflammatory drug, E3040. It is one of the major metabolites of E3040. It has a role as a xenobiotic metabolite. It is a member of benzothiazoles, a member of pyridines, an aryl sulfate and a secondary amino compound. It derives from an E3040. It is a conjugate acid of a 5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl)-1,3-benzothiazol-6-yl sulfate(1-).
The molecule C=1C=C2C(=CC1)N(C=C2C[C@@H](C(CC(C)C)=O)O)C C=1C=C2C(=CC1)N(C=C2C[C@@H](C(CC(C)C)=O)O)C is xenocyloin I. It is also related to or classified as xenocyloin  . It is also related to or classified as secondary alpha-hydroxy ketone  . It is also related to or classified as methylindole  .
The molecule CCCCCCCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O is a fatty acid-taurine conjugate derived from icosanoic acid. It has a role as a mouse metabolite. It derives from an icosanoic acid. It is a conjugate acid of a N-icosanoyltaurine(1-).
The molecule CC=CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)C4=CC=NC=C4 CC=CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)C4=CC=NC=C4 is LSM-40870. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC is a phosphatidylcholine 32:0 in which the acyl group specified at positions 1 and 2 are stearoyl and myristoyl respectively. It is a phosphatidylcholine 32:0 and a tetradecanoate ester. It derives from an octadecanoic acid.
The molecule C1CN(C[C@@H]1[NH3+])C2=C(C=C3C(=O)C(=CN(C3=N2)C4=C(C=C(C=C4)F)F)C(=O)O)F is a 1-[6-carboxy-8-(2,4-difluorophenyl)-3-fluoro-5-oxo-5,8-dihydro-1,8-naphthyridin-2-yl]pyrrolidin-3-aminium having R configuration. It is a conjugate acid of a (R)-tosufloxacin. It is an enantiomer of a (S)-tosufloxacin(1+).
The molecule C[C@]12CCCC([C@@H]1CC=C([C@@H]2CO)CO)(C)C is a member of the class of octahydronaphthalenes that is drimenol in which a hydrogen of the allylic methyl group has been replaced by a hydroxy group. It has a role as a quorum sensing inhibitor and a plant metabolite. It is a member of octahydronaphthalenes, a sesquiterpenoid, a homoallylic alcohol and an allylic alcohol. It derives from a drimenol. It derives from a hydride of a drimane.
The molecule C1CCC(CC1)[N+](=O)[O-] is a C-nitro compound that is cyclohexane in which a single hydrogen is replaced by a nitro group. It is a carbocyclic compound and a nitrohydrocarbon.
The molecule CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O is an amino trisaccharide that is 2-acetamido-2-deoxy-beta-D-glucopyranose in which the hydroxy groups at positions 4 and 6 have been converted into the corresponding 2-acetamido-2-deoxy-beta-D-glucopyranosyl and beta-D-mannopyranosyl derivatives, respectively. It is an amino trisaccharide, a member of acetamides and a glucosamine oligosaccharide. It derives from a N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine.
The molecule OC(=O)c1cc(I)cc(I)c1I OC(=O)c1cc(I)cc(I)c1I is A member of the class of benzoic acids that is benzoic acid in which the hydrogens at positions 2, 3 and 5 are replaced by iodine atoms. It is an auxin polar transport inhibitor. It has the role of antiauxins .  It is also related to or classified as organoiodine compound  . It is also related to or classified as benzoic acids .
The molecule [C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS(O)(=O)=O)/CCCC=C [C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS(O)(=O)=O)/CCCC=C is an alkenylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose having a 6-[(sulfooxy)imino]hex-1-en-6-yl group attached to the anomeric sulfur. It is a conjugate acid of glucobrassicanapin(1-) . It is also related to or classified as alkenylglucosinolic acid  .
The molecule C(CCCCCCCCCC(O)C(C(OCC(O)CO)=O)CCCCCCCCCCCCCCCCCCCCCCCCC)CCCCCCC/C=C/CCCCCCCCCCCCC(OC(CCCCCCCCCCCCCCCCCC)C)=O C(CCCCCCCCCC(O)C(C(OCC(O)CO)=O)CCCCCCCCCCCCCCCCCCCCCCCCC)CCCCCCC/C=C/CCCCCCCCCCCCC(OC(CCCCCCCCCCCCCCCCCC)C)=O is A mycolate ester formed by esterification of (14E)-33-hydroxy-34-pentacosylpentatriacont-14-enedioic acid with the 1-OH of glycerol; produced by Mycobacterium phlei. It is also related to or classified as 1-monoglyceride  . It is also related to or classified as mycolate ester .
The molecule CNCCCC(=O)[O-] is an aza fatty acid anion and the conjugate base of 4-(methylamino)butyric acid. It derives from a butyrate. It is a conjugate base of a 4-(methylamino)butyric acid.
The molecule C1C(NCS1)C(=O)O is a sulfur-containing amino acid that is proline in which the methylene group at position 4 is replaced by a sulfur atom. It has a role as a hepatoprotective agent, an antioxidant and an antidote. It is a sulfur-containing amino acid, a thiazolidinemonocarboxylic acid and a non-proteinogenic alpha-amino acid. It is a tautomer of a thioproline zwitterion.
The molecule CC(=O)[C@](C)(O)C([O-])=O CC(=O)[C@](C)(O)C([O-])=O is conjugate base of (2S)-2-hydroxy-2-methyl-3-oxobutanoic acid. It is also related to or classified as hydroxy monocarboxylic acid anion .
The molecule CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C is a phosphatidylcholine 34:2 in which the 1- and 2-acyl groups are specified as (9Z)-hexadecenoyl (palmitoleoyl) and (9Z)-octadecenoyl (oleoyl) respectively. It has a role as a mouse metabolite. It derives from an oleic acid and a palmitoleic acid.
The molecule CC(C)C(=O)/C=C\\C(=C(/C(=O)O)\\O)\\C(=O)O is an oxo dicarboxylic acid that is 3-carboxy-6-oxoocta-2,4-dienoic acid carrying additional hydroxy and methyl substituents at positions 2 and 7 respectively. It is an oxo dicarboxylic acid, a 2-hydroxy carboxylic acid and an olefinic compound. It is a conjugate acid of a 2-hydroxy-3-carboxylato-6-oxo-7-methylocta-2,4-dienoate.
The molecule C1CCC(CC1)(CC(=O)O)O is a 3-hydroxy monocarboxylic acid consisting of cyclohexane carrying carboxymethyl and hydroxy substituents both at the 1-position. It derives from an acetic acid.
The molecule C1=CC=C2C(=C1)C(=CN2)C[C@H](C(=O)N[C@@H]([C@@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=O)NC4=O)O)O)C(=O)O)N is polyoxin C in which the primary amino group has been condensed with D-tryptophan to form a peptide bond.
The molecule [H][C@]12CC[C@]([H])(C[C@@H](C1)OC(=O)C(CO)c1ccccc1)[N@+]2(C)C(C)C [H][C@]12CC[C@]([H])(C[C@@H](C1)OC(=O)C(CO)c1ccccc1)[N@+]2(C)C(C)C is ipratropium. It is also related to or classified as quaternary ammonium ion  . It is also related to or classified as propanoate ester  . It is also related to or classified as tropane alkaloid .
The molecule N[C@@H](Cc1ccccc1)C(N)=O N[C@@H](Cc1ccccc1)C(N)=O is an amino acid amide derived from L-phenylalanine. It is also related to or classified as amino acid amide , phenylalanine derivative .
The molecule C/C=C(\\C)/C(=O)O is a 2-methylbut-2-enoic acid having its double bond in trans-configuration. It has a role as a plant metabolite. It derives from a crotonic acid.
The molecule C1=CC(=C(C=C1O)CC(=O)O)O is a dihydroxyphenylacetic acid having the two hydroxy substituents at the 2- and 5-positions. It has a role as a human metabolite and a plant metabolite. It is a dihydroxyphenylacetic acid and a member of hydroquinones. It derives from a phenylacetic acid. It is a conjugate acid of a homogentisate.
The molecule O=C(OC)NC1=COC(=C1)C(=O)NC2=COC(=C2)C(=O)NCCCCCNC(=O)C=3OC=C(C3)NC(=O)C=4OC=C(C4)NC(=O)OC O=C(OC)NC1=COC(=C1)C(=O)NC2=COC(=C2)C(=O)NCCCCCNC(=O)C=3OC=C(C3)NC(=O)C=4OC=C(C4)NC(=O)OC is Diproximicin A. It is also related to or classified as heteroarene  . It is also related to or classified as aromatic amide .
The molecule CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)O is a 1-acyl-sn-glycero-3-phosphoethanolamine in which the 1-acyl group is specified as hexadecanoyl (palmitoyl). It has a role as a human metabolite. It is a 1-acyl-sn-glycero-3-phosphoethanolamine and a lysophosphatidylethanolamine 16:0. It is a tautomer of a 1-hexadecanoyl-sn-glycero-3-phosphoethanolamine zwitterion.
The molecule COC1=C(C=CC(=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O)O is a trihydroxyflavanone that consists of 3'-methoxyflavanone in which the three hydroxy substituents are located at positions 4', 5, and 7. It has a role as a metabolite and a flavouring agent. It is a monomethoxyflavanone, a trihydroxyflavanone, a member of 3'-methoxyflavanones and a member of 4'-hydroxyflavanones. It derives from an eriodictyol.
The molecule [16OH2] is the stable isotope of oxygen with relative atomic mass 15.994914. The most abundant (99.76 atom percent) isotope of naturally occurring oxygen.
The molecule N[C@@H](CCC(=O)NC1(O)CC1)C(O)=O N[C@@H](CCC(=O)NC1(O)CC1)C(O)=O is A non-proteinogenic L-alpha-amino acid that is L-glutamine in which one of the hydrogens attached to the amide nitrogen is replaced by a 1-hydroxycyclopropyl group. Found in the ink-cap mushroom, Coprinus atramentarius, it causes an unpleasant hypersensitivity to alcohol (the 'disulfiram effect'). It has the role of metabolite . It has the role of mycotoxin . It has the role of EC 1.2.1.3 [aldehyde dehydrogenase (NAD(+))] inhibitor . It is also related to or classified as L-glutamine derivative , dicarboxylic acid monoamide , cyclopropanes , non-proteinogenic L-alpha-amino acid .
The molecule C1=CC(=C(C(=C1)[O-])N)C(=O)O is a hydroxybenzoate that is the conjugate base of 3-hydroxyanthranilic acid. It has a role as a human metabolite, a mouse metabolite and a Saccharomyces cerevisiae metabolite. It is a hydroxybenzoate, an aminobenzoate and an aromatic amino-acid anion. It derives from an anthranilate. It is a conjugate base of a 3-hydroxyanthranilic acid. It is a tautomer of a 2,3-dihydro-3-oxoanthranilate.
The molecule C[C@H]1[C@@H]([C@](C[C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)(C)O)O is a nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of dTDP-beta-L-mycarose; major species at pH 7.3. It is a conjugate base of a dTDP-beta-L-mycarose.
The molecule O1[C@@H](OC=2C=3OC(=C(O)C(=O)C3C(O)=CC2O)C4=CC=C(O)C=C4)C(OC(=O)C)[C@@H](OC(=O)C)[C@H](O)C1 O1[C@@H](OC=2C=3OC(=C(O)C(=O)C3C(O)=CC2O)C4=CC=C(O)C=C4)C(OC(=O)C)[C@@H](OC(=O)C)[C@H](O)C1 is Herbacetin 8-(2'',3''-diacetylxyloside). It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule NC(=O)CC[C@@H](C(=O)N[C@H](C(N[C@H](C(=O)O)CCCNC(=N)N)=O)CCCCN)N NC(=O)CC[C@@H](C(=O)N[C@H](C(N[C@H](C(=O)O)CCCNC(=N)N)=O)CCCCN)N is A tripeptide composed of L-glutamine, L-lysine, and L-arginine units joined in sequence by peptide linkages. It has the role of metabolite . It is also related to or classified as tripeptide  .
The molecule C1CNC[C@@H](C2=CC(=C(C=C21)O)O)C3=CC=CC=C3.Br is a hydrobromide obtained by combining (R)-SKF 38393 with one molar equivalent of hydrogen bromide. It contains a (R)-SKF 38393(1+). It is an enantiomer of a (S)-SKF 38393 hydrobromide.
The molecule OC(=O)C1=CC(Cl)=CC(Cl)=C1 OC(=O)C1=CC(Cl)=CC(Cl)=C1 is A chlorobenzoic acid that is benzoic acid in which the ring hydrogens at positions 3 and 5 are substituted by chloro groups. It has the role of herbicide . It has the role of metabolite . Its functional parent is benzoic acid . It is a conjugate acid of 3,5-dichlorobenzoate .  It is also related to or classified as dichlorobenzene  . It is also related to or classified as chlorobenzoic acid .
The molecule ClC1=CC=2NC=3[C@@]4([C@@]5([C@](O)(C6=CC(=O)[C@H]7[C@](OC(=O)C(OC(=O)C)(C)C)(C)CO[C@@]6(O7)CC5)CC[C@H]4CC3C2C=C1)C)C ClC1=CC=2NC=3[C@@]4([C@@]5([C@](O)(C6=CC(=O)[C@H]7[C@](OC(=O)C(OC(=O)C)(C)C)(C)CO[C@@]6(O7)CC5)CC[C@H]4CC3C2C=C1)C)C is Asperindole C. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .
The molecule CC[C@]12CC(=C3[C@@]4([C@H]1[NH+](CC4)CC=C2)C5=CC=CC=C5N3)C(=O)OC is conjugate acid of tabersonine arising from protonation of the tertiary amino group; major species at pH 7.3. It is a conjugate acid of a tabersonine.
The molecule CN(C)CC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CCCCN3[C@H]2CO)C(=O)NC4=CC=CC=C4F CN(C)CC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CCCCN3[C@H]2CO)C(=O)NC4=CC=CC=C4F is (8R,9S,10R)-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 CC1=CC(=CC=C1)N(C)C(=S)OC2=CC3=CC=CC=C3C=C2 is a monothiocarbamic ester that is the methyl(3-tolyl)carbamothioate ester of 2-naphthol. A synthetic anti-fungal agent used to treat jock itch, athlete's foot and ringworm. It has a role as an antifungal drug. It derives from a 2-naphthol.
The molecule NC(=O)c1ccc(cc1)C(N)=O NC(=O)c1ccc(cc1)C(N)=O is terephthalamide. Its functional parent is terephthalic acid . It is also related to or classified as benzenedicarboxamide  .
The molecule C/C(=N\\OC(=O)NC)/SC is a carbamate ester obtained by the formal condensation of methylcarbamic acid with the hydroxy group of 1-(methylsulfanyl)acetaldoxime. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an EC 3.1.1.8 (cholinesterase) inhibitor, an acaricide, a nematicide, a xenobiotic, an environmental contaminant, an insecticide and an agrochemical. It is a carbamate ester and an aliphatic sulfide. It derives from a methylcarbamic acid and a 1-(methylsulfanyl)acetaldoxime.
The molecule CC1=C2C(=NC=C1)N(C3=C(C=CC=N3)C(=O)N2)C4CC4 is a dipyridodiazepine that is 5,11-dihydro-6H-dipyrido[3,2-b:2',3'-e][1,4]diazepine which is substituted by methyl, oxo, and cyclopropyl groups at positions 4, 6, and 11, respectively. A non-nucleoside reverse transcriptase inhibitor with activity against HIV-1, it is used in combination with other antiretrovirals for the treatment of HIV infection. It has a role as an antiviral drug and a HIV-1 reverse transcriptase inhibitor. It is a dipyridodiazepine and a member of cyclopropanes.
The molecule O[C@]12[C@@]3(C45C6N(C[C@@](OC(=O)C=7C(N)=CC=CC7)([C@]4(CC6[C@@]1(O)C[C@H](OC)[C@@](C3)([C@@H]2OC)[H])[H])CCC5OC)CC)[H] O[C@]12[C@@]3(C45C6N(C[C@@](OC(=O)C=7C(N)=CC=CC7)([C@]4(CC6[C@@]1(O)C[C@H](OC)[C@@](C3)([C@@H]2OC)[H])[H])CCC5OC)CC)[H] is Puberanidine. Its functional parent is aconitane . It is also related to or classified as diterpene alkaloid .
The molecule C1C2C(C(=O)C3C(O2)NC4=C(N3)C(=O)NC(=N4)N)OP(=O)(O1)[O-] is the anion resulting from the removal of the proton from the phosphate group of precursor Z. It is a conjugate base of a precursor Z. It is a conjugate acid of a precursor Z(2-).
The molecule CCCCCCCC(=O)CC(=O)[O-] is a 3-oxo monocarboxylic acid anion that is the conjugate base of 3-oxodecanoic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a 3-oxodecanoic acid.
The molecule C[C@H]1C[C@@H]([C@@H]([C@H](/C=C(/[C@@H]([C@H](/C=C\\C=C(\\C(=O)NC2=CC(=O)C(=C(C1)C2=O)OC)/C)OC)OC(=O)N)\\C)C)O)OC is an ansamycin consisting of a 19-membered macrocyle incorporating a benzoquinone ring and a lactam functionality. It shows antimicrobial activity against many Gram-positive and some Gram-negative bacteria. It has a role as an antiviral agent, an antineoplastic agent, an antimicrobial agent, a cysteine protease inhibitor and a Hsp90 inhibitor. It is an ansamycin, a carbamate ester, an organic heterobicyclic compound and a member of 1,4-benzoquinones.
The molecule [C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS(O)(=O)=O)/C [C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS(O)(=O)=O)/C is an alkylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose attached to a N-(sulfooxy)ethanimidoyl group at the anomeric sulfur. It is a conjugate acid of glucocapparin(1-) . It is also related to or classified as alkylglucosinolic acid .
The molecule [Ti](=O)O[Ti]=O [Ti](=O)O[Ti]=O is A nanoparticle consisting of titanium(III) oxide. It is also related to or classified as titanium(III) oxide  . It is also related to or classified as titanium oxide nanoparticle .
The molecule C1=CC(=CC=C1/C=C/C=O)O is a cinnamaldehyde that is (E)-cinnamaldehyde substituted at position 4 on the phenyl ring by a hydroxy group. It has a role as an apoptosis inducer, an EC 1.14.13.39 (nitric oxide synthase) inhibitor and a plant metabolite. It derives from an (E)-cinnamaldehyde.
The molecule COC1=CC(=CC2=C1O[C@@H]([C@H]2CO)C3=CC(=C(C=C3)O)OC)/C=C/C(=O)[O-] is a monocarboxylic acid anion that is the conjugate base of ent-glycosmisic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (2S,3R)-glycosmisic acid.
The molecule C1[C@H](O[C@H](C2=C1C(=C(C=C2)O)O)CN)C34CC5CC(C3)CC(C5)C4 is an isochromene that is 3,4-dihydroisochromene-5,6-diol bearing additional aminomethyl and 1-adamantyl substituents at positions 1 and 3 respectively (the 1R,3S-diastereomer). Potent and selective dopamine D1-like receptor agonist (pEC50 values are 8.97 and < 5 for D1-like and D2-like receptors respectively). Displays anti-Parkinsonian activity following oral administration in vivo. It has a role as an antiparkinson drug and a dopamine agonist. It is a member of adamantanes, a member of isochromenes, a member of catechols and a primary amino compound. It is a conjugate base of a (1R,3S)-3-(adamantan-1-yl)-1-(ammoniomethyl)-3,4-dihydroisochromene-5,6-diol(1+).
The molecule C(COP(=O)(O)OCC(C(=O)O)N)N is the O-phosphoethanolamine derivative of serine. It is a phosphoethanolamine, a serine derivative, an O-phosphoamino acid and a non-proteinogenic alpha-amino acid. It is a tautomer of a serine phosphoethanolamine dizwitterion.
The molecule C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCCCC(=O)NC3=CC=CC=C3N)[C@H](C)CO)C)CN(C)CC4=CC=C(C=C4)C(F)(F)F C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCCCC(=O)NC3=CC=CC=C3N)[C@H](C)CO)C)CN(C)CC4=CC=C(C=C4)C(F)(F)F is N'-(2-aminophenyl)-N-[(3R,9R,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]heptanediamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule [H]C1(C2=CC(=O)OC2)CCC3(O)C4([H])CCC5([H])CC(OC6OC(C)C(O)C(OC)C6)CCC5(C)C4([H])C(O)CC13C [H]C1(C2=CC(=O)OC2)CCC3(O)C4([H])CCC5([H])CC(OC6OC(C)C(O)C(OC)C6)CCC5(C)C4([H])C(O)CC13C is A cardenolide glycoside that is sarmentogenin in which the 3beta-hydroxy group has been replaced by a 2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl group. It has the role of autophagy inducer . It has the role of antineoplastic agent . It has the role of apoptosis inducer . It has the role of plant metabolite . Its functional parent is sarmentogenin .  It is also related to or classified as 3beta-hydroxy steroid  . It is also related to or classified as 11alpha-hydroxy steroid , 14beta-hydroxy steroid , cardenolide glycoside .
The molecule CCOP(O)=O CCOP(O)=O is A phosphonic ester that is the monoethyl ester of phosphonic acid.  A fungicide used (as its aluminium salt) for various horticultural crops used to control a range of diseases including Phytophthora, Pythium and Plasmopara. It has the role of antifungal agrochemical . It is a conjugate acid of fosetyl(1-) . It is also related to or classified as phosphonic ester .
The molecule CI is a member of the class of iodomethanes that is methane in which one of the hydrogens is replaced by iodine. It has a role as a fumigant insecticide. It is a member of methyl halides and a member of iodomethanes.