mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>OC(=O)CC(N)CC</smiles> is 3-Aminopentanoic acid. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CN(C)CCC1=CNC2=CC=CC=C21</smiles> is a tryptamine derivative having two N-methyl substituents on the side-chain. It is a tryptamine alkaloid and a member of tryptamines. It derives from a tryptamine.
The molecule <smiles>C[C@@H](CO)NC(=O)[C@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)C2=C1)C.C(=C\\C(=O)O)\\C(=O)O</smiles> is a maleate salt resulting form the reaction of equimolar amounts of maleic acid and ergometrine. It is used in the active management of the third stage of labour, and to prevent or treat postpartum of postabortal haemorrhage caused by uterine atony: by maintaining uterine contraction and tone, blood vessels in the uterine wall are compressed and blood flow reduced. It has a role as an oxytocic and a diagnostic agent. It contains an ergometrine.
The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3O[C@@H]([C@H](O)CC3=C(O)C2)C4=CC(OC)=C(O)C=C4)CO</smiles> is Symplocoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@H](C)CO</smiles> is N-[(2R,3R)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>O[C@H]1[C@@]2([C@]([C@]3([C@@]([C@](CC3)([C@@H](CC[C@@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO)C(O)(C)C)C)[H])(C1)C)C)(CC=C5[C@]2(CC[C@H](O)C5(C)C)[H])[H])C</smiles> is A mogroside that is mogrol in which the hydroxyl hydrogen at position 24 has been replaced by a beta-D-glucosyl residue. It has the role of plant metabolite. Its functional parent is mogrol.  It is also related to or classified as beta-D-glucoside . It is also related to or classified as mogroside, monosaccharide derivative.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@@H](C)CO)C)CN(C)C</smiles> is 1-[(3S,9R,10S)-9-[(dimethylamino)methyl]-12-[(2S)-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-(3,5-dimethyl-4-isoxazolyl)urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(C(=O)[O-])(C(=O)[O-])[NH3+]</smiles> is conjugate base of aminomalonic acid arising from deprotonation of the two carboxy groups and protonation of the amino group; major species at pH 7.3. It is a dicarboxylic acid anion and an alpha-amino-acid anion. It is a conjugate base of an aminomalonic acid.
The molecule <smiles>C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)C(=O)NC4CCCCC4)[C@@H](C)CO</smiles> is N-[(2R,3R)-2-[[[(cyclohexylamino)-oxomethyl]-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CC(C)[C@H](N)C(=O)NCC(O)=O</smiles> is A dipeptide formed from L-valine and glycine residues. It has the role of metabolite. Its functional parent is glycine. Its functional parent is L-valine. It is also related to or classified as dipeptide .
The molecule <smiles>O=C(OC)CC[C@H](CCCCCCCCC(C)C)C</smiles> is methyl 4,13-dimethyltetradecanoate. It is also related to or classified as fatty acid methyl ester .
The molecule <smiles>CC1=C[C@H]([C@@H]([C@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=C(C=C(C(=C4)C=O)O)O</smiles> is a member of the class of polyphenols consisting of a methylcyclohexene ring attached to a 2,4-dihydroxyphenyl, 2,4-dihydroxybenzoyl and 2,4-dihydroxybenzaldehyde moieties at positions 5'', 4'' and 3'' respectively. Regarded biogenetically as a Diels-Alder adduct, it is isolated from the stem barks of Morus macroura and exhibits antioxidant activity. It has a role as an antioxidant and a plant metabolite. It is a polyphenol, an aromatic ketone and a dihydroxybenzaldehyde.
The molecule <smiles>C=12[N+]3=C(C=C4N5C(=CC6=[N+]7C(=CC=8N(C(C1)=C(C8CCC([O-])=O)C)[Fe-2]537)C(=C6C)CCC(=O)[O-])C([C@@]4(CC(=O)[O-])C)=O)C([C@@]2(CC([O-])=O)C)=O</smiles> is dihydro-ferroheme d1(4-). It is also related to or classified as tetracarboxylic acid anion, cyclic tetrapyrrole anion.
The molecule <smiles>OC1=CC2=C3C(OC(=O)C4=C3C(OC2=O)=C(O)C(O)=C4)=C1O</smiles> is an organic heterotetracyclic compound resulting from the formal dimerisation of gallic acid by oxidative aromatic coupling with intramolecular lactonisation of both carboxylic acid groups of the resulting biaryl. It is found in many fruits and vegetables, including raspberries, strawberries, cranberries, and pomegranates. It has the role of EC 2.7.7.7 (DNA-directed DNA polymerase) inhibitor. It has the role of geroprotector. It has the role of antioxidant. It has the role of EC 5.99.1.2 (DNA topoisomerase) inhibitor. It has the role of EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor. It has the role of EC 1.14.18.1 (tyrosinase) inhibitor. It has the role of food additive. It has the role of EC 2.5.1.18 (glutathione transferase) inhibitor. It has the role of plant metabolite. It has the role of fungal metabolite. It has the role of EC 2.3.1.5 (arylamine N-acetyltransferase) inhibitor. It has the role of EC 2.4.1.1 (glycogen phosphorylase) inhibitor. It has the role of EC 2.7.1.127 (inositol-trisphosphate 3-kinase) inhibitor. It has the role of EC 2.7.1.151 (inositol-polyphosphate multikinase) inhibitor. It has the role of EC 2.7.4.6 (nucleoside-diphosphate kinase) inhibitor. It has the role of skin lightening agent. Its functional parent is gallic acid. It is also related to or classified as lactone .  It is also related to or classified as catechols . It is also related to or classified as polyphenol, organic heterotetracyclic compound, cyclic ketone.
The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)N)O)O)O</smiles> is a deoxygalactose derivative that is beta-D-galactose in which the hydroxy group at position2 has been replaced by an amino group. It has a role as an Escherichia coli metabolite. It is an amino sugar and a deoxygalactose derivative. It derives from a beta-D-galactose.
The molecule <smiles>O=C1C(=C(OC)C2=C(O)C3=C(O)C=C(OC3=CC2=C1)C)C4=C5OC(=CC(C5=C(O)C=6C4=CC(OC)=CC6OC)=O)C</smiles> is 4,5-dihydroxy-7-(5-hydroxy-6,8-dimethoxy-2-methyl-4-oxobenzo[g]chromen-10-yl)-6-methoxy-2-methylbenzo[g]chromen-8-one. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C1(CC(C(C(C1)=O)C(=O)CC)=O)C(=O)O</smiles> is A 4-oxo monocarboxylic acid that is cyclohexanecarboxylic acid which is substituted by oxo groups at positions 3 and 5, and by a propanoyl group at position 4. A plant growth regulator, it is used (commonly as the corresponding calcium salt, known as prohexadione-calcium) as an anti-lodging agent in small-grain cereals. It has the role of plant growth regulator. It has the role of agrochemical. It has the role of gibberellin biosynthesis inhibitor. It is a conjugate acid of prohexadione(2-). It is also related to or classified as beta-triketone, 4-oxo monocarboxylic acid.
The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCC(C)C</smiles> is a triacylglycerol 50:2 in which the acyl groups at positions 1, 2 and 3 are specified as linoleoyl, isoheptadecanoyl and isopentadecanoyl respectively. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a triacyl-sn-glycerol and a triacylglycerol 50:2.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)C(=O)C4=CC=CC=C4</smiles> is N-[(3S,9S,10R)-9-[[benzoyl(methyl)amino]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]-4-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CNC)[C@H](C)CO</smiles> is N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C(=O)([C@@H]([NH3+])C(C)C)NCC(=O)[O-]</smiles> is A dipeptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Val-Gly. It has the role of metabolite. It is also related to or classified as dipeptide zwitterion .
The molecule <smiles>C(CC/C=C\\C[C@H](/C=C/C=C/C=C\\[C@H](CCCC(=O)O)O)O)CCO</smiles> is the 20-hydroxy derivative of leukotriene B4. It has a role as a human metabolite and a mouse metabolite. It derives from a leukotriene B4. It is a conjugate acid of a 20-hydroxy-leukotriene B4(1-).
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=C(C=C3)Cl</smiles> is 4-chloro-N-[[(3R,9S,10S)-16-(dimethylamino)-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-9-yl]methyl]-N-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C</smiles> is N-[[(3S,9R,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylmethanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(C)(C)O</smiles> is a tertiary alcohol alcohol that is isobutane substituted by a hydroxy group at position 2. It has a role as a human xenobiotic metabolite. It derives from a hydride of an isobutane.
The molecule <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc(O)cc4[o+]c3-c3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> is an anthocyanin cation consisting of pelargonidin having a rutinosyl [6-deoxy-alpha-L-mannosyl-(1->6)-beta-D-glucosyl] residue attached at the 3-hydroxy position and a beta-D-glucosyl residue at the 5-hydroxy position. It is a conjugate acid of pelargonidin 3-O-rutinoside 5-O-beta-D-glucoside betaine. It is also related to or classified as beta-D-glucoside . It is also related to or classified as rutinoside . It is also related to or classified as anthocyanin cation . It is also related to or classified as disaccharide derivative.
The molecule <smiles>C(C/C=C(\C)/CC\C=C(\CCC=C(C)C)/C)/C(/C)=C/CC/C(/C)=C/COC[C@@H](COP(=O)([O-])[O-])O</smiles> is A prenylglycerol phosphate that consists of 1-phosphoglycerol having an all-trans-pentaprenyl group attached at position 3; major microspecies at pH 7.3. It is also related to or classified as prenylglycerol phosphate.
The molecule <smiles>OC1=C(C=CC=C1)C1=NC2=C(S1)C=CC=C2</smiles> is A member of the class of benzothiazoles that is 1,3-benzothiazole substituted by a 2-hydroxyphenyl group at position 2. It has the role of geroprotector. It is also related to or classified as phenols . It is also related to or classified as benzothiazoles.
The molecule <smiles>O([C@H](COC(CCCCCCCCCCCCC)=O)COC(=O)CCCCCCC/C=C\CCCCCCCC)C(=O)CCCCCCC/C=C\CCCCCCCC</smiles> is A triacyl-sn-glycerol in which the 1-acyl group is tetradecanoyl while the 2- and 3-acyl groups are oleoyl. It has the role of human blood serum metabolite. It is also related to or classified as TG(14:0/18:1/18:1) . It is also related to or classified as triacyl-sn-glycerol .
The molecule <smiles>CC1CCC(CC1=O)C(=C)C</smiles> is a dihydrocarvone resulting from reduction of the endocyclic cyclohexene double bond. It has a role as a plant metabolite.
The molecule <smiles>CN(C)CC(=O)NC1=CC2=C(NC(=O)C3=CC=CC=C23)C=C1</smiles> is A member of the class of phenanthridines that is 5,6-dihydrophenanthridine substituted at positions 2 and 6 by (N,N-dimethylglycyl)amino and oxo groups, respectively. It is a potent inhibitor of poly(ADP-ribose) polymerases PARP1 and PARP2 (IC50 of 110 nM and 86 nM, respectively) and exhibits anti-cancer, cardioprotective and neuroprotective properties. It has the role of antiatherosclerotic agent. It has the role of antineoplastic agent. It has the role of angiogenesis inhibitor. It has the role of EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor. It has the role of neuroprotective agent. It has the role of anti-inflammatory agent. It has the role of apoptosis inducer. It has the role of cardioprotective agent. It is also related to or classified as secondary carboxamide . It is also related to or classified as tertiary amino compound, phenanthridines.
The molecule <smiles>OC(=O)CC1(Cl)OC(=O)C=C1</smiles> is (2-chloro-5-oxo-2,5-dihydro-2-furyl)acetic acid. It is a conjugate acid of (2-chloro-5-oxo-2,5-dihydro-2-furyl)acetate.  It is also related to or classified as organochlorine compound . It is also related to or classified as 5-oxo-2-furylacetic acid.
The molecule <smiles>O=C(OC)C=1OC(CO)=CC1</smiles> is methyl 5-(hydroxymethyl) furan-2-carboxylate. Its functional parent is 2-furoic acid. It is also related to or classified as carboxylic ester .
The molecule <smiles>COC1=C(C=C2C(NCCC2=C1)CC3=CC(=C(C=C3)O)OC)O</smiles> is an isoquinoline alkaloid consisting of aa tetrahydroisoquinoline core with 4-hydroxy-3-methoxybenzyl, methoxy and hydroxy substituents at positions 1, 6 and 7 respectively; major species at pH 7.3. It is an isoquinoline alkaloid, an isoquinolinol and a member of isoquinolines. It is a conjugate base of a nororientalinium(1+).
The molecule <smiles>OC1C(Oc2cc(O)cc(O)c2C1=O)c1cc(O)c(O)c(O)c1</smiles> is A hexahydroxyflavanone that is the 2,3-dihydro derivative of myricetin. Its functional parent is myricetin. It is also related to or classified as 4'-hydroxyflavanones .  It is also related to or classified as secondary alpha-hydroxy ketone .  It is also related to or classified as 3',5'-dihydroxyflavanone . It is also related to or classified as dihydroflavonols . It is also related to or classified as flavanonol, hexahydroxyflavanone.
The molecule <smiles>CC[C@@H](C(=O)O)C(=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 an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with one of the carboxy groups of (2S)-ethylmalonic acid. It derives from an ethylmalonic acid. It is a conjugate acid of a (S)-ethylmalonyl-CoA(5-).
The molecule <smiles>O[C@H](CCCC(O)=O)/C=C\C=C\CCC(=O)C/C=C\CCCCC</smiles> is 10,11-dihydro-12-oxo-LTB4. It is also related to or classified as hydroxy fatty acid, polyunsaturated fatty acid.
The molecule <smiles>[H]O[Te](=O)O[H]</smiles> is tellurous acid. It is a conjugate acid of hydrogentellurite. It is also related to or classified as tellurium oxoacid.
The molecule <smiles>O(O)C(CCCCCCCC(O)=O)/C=C/C=C/C/C=C\CC</smiles> is 9-HpOTrE. It is also related to or classified as hydroperoxy polyunsaturated fatty acid . It is also related to or classified as octadecatrienoic acid.
The molecule <smiles>O([C@@H]1[C@@H](O)[C@@H](O)[C@H](OC1O)CO)[C@H]2O[C@H]([C@H](O)[C@H]2O)[C@H](O)CO</smiles> is A glycosylgalactose consisting of alpha-D-galactofuranose and D-galactopyranose joined in sequence by a (1->2) glycosidic bond. Its functional parent is alpha-D-galactofuranose. Its functional parent is D-galactopyranose. It is also related to or classified as glycosylgalactose.
The molecule <smiles>C1=2C=CC=CC2C(=CC(C1=O)=O)S(=O)(=O)O</smiles> is an arenesulfonic acid that is 1,2-naphthoquinone substituted at position 4 with a sulfonic acid group. Used principally as a reagent in colorimetric determinations. It has the role of colorimetric reagent. It is also related to or classified as naphthalenone, arenesulfonic acid.
The molecule <smiles>COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O[C@@H]2C[C@](C[C@H]([C@@H]2O)O)(C(=O)O)O</smiles> is a cinnamate ester obtained by formal condensation of the carboxy group of sinapic acid with the 3-hydroxy group of (-)-quinic acid. It has a role as a metabolite. It is a cinnamate ester and a cyclitol carboxylic acid. It derives from a (-)-quinic acid and a trans-sinapic acid.
The molecule <smiles>[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C</smiles> is A polyprenol diphosphate compound having six prenyl units with undefined stereochemistry about the double bonds. It has the role of Saccharomyces cerevisiae metabolite. It is also related to or classified as polyprenyl diphosphate.
The molecule <smiles>OC[C@H]1O[C@@H](N2C=3N=C(NC(C3N=C2)=O)N)C[C@@H]1OP(OC[C@H]4O[C@@H](N5C=6N=C(NC(C6N=C5)=O)N)C[C@@H]4OP(OC[C@H]7O[C@@H](N8C=C(C(NC8=O)=O)C)C[C@@H]7OP(OC[C@H]9O[C@@H](N%10C=C(C(NC%10=O)=O)C)C[C@@H]9OP(OC[C@H]%11O[C@@H](N%12C=%13N=C(NC(C%13N=C%12)=O)N)C[C@@H]%11OP(OC[C@H]%14O[C@@H](N%15C=%16N=C(NC(C%16N=C%15)=O)N)C[C@@H]%14OP(OC[C@H]%17O[C@@H](N%18C=C(C(NC%18=O)=O)C)C[C@@H]%17OP(OC[C@H]%19O[C@@H](N%20C=%21N=C(NC(C%21N=C%20)=O)N)C[C@@H]%19OP(OC[C@H]%22O[C@@H](N%23C=C(C(NC%23=O)=O)C)C[C@@H]%22OP(OC[C@H]%24O[C@@H](N%25C=%26N=C(NC(C%26N=C%25)=O)N)C[C@@H]%24OP(OC[C@H]%27O[C@@H](N%28C=%29N=C(NC(C%29N=C%28)=O)N)C[C@@H]%27OP(OC[C@H]%30O[C@@H](N%31C=C(C(NC%31=O)=O)C)C[C@@H]%30OP(OC[C@H]%32O[C@@H](N%33C=C(C(NC%33=O)=O)C)C[C@@H]%32OP(OC[C@H]%34O[C@@H](N%35C=%36N=C(NC(C%36N=C%35)=O)N)C[C@@H]%34OP(OC[C@H]%37O[C@@H](N%38C=%39N=C(NC(C%39N=C%38)=O)N)C[C@@H]%37OP(O)(=O)O)(=O)O)(=O)O)(=O)O)(=O)O)(=O)O)(=O)O)(=O)O)(=O)O)(=O)O)(=O)O)(=O)O)(=O)O)(=O)O)(=O)O</smiles> is A nucleic acid (single-stranded DNA) aptamer consisting of nine deoxyguanosine and six thymidine residues connected by 3'->5' phosphodiester linkages in the sequence G-G-T-T-G-G-T-G-T-G-G-T-T-G-G. One of a family of aptamers that bind to and lead to the neutralization of autoantibodies (AABs) that are directed against G-protein-coupled receptors (GPCR-AABs). It is also related to or classified as nucleic acid aptamer.
The molecule <smiles>C(CCCCCCC/C=C\CCCCCCCC)(=O)O[C@@H](COP(=O)(OCC[NH3+])[O-])CO/C=C\CCCCCCCCCCCCCC</smiles> is A 1-(Z)-alk-1-enyl-2-oleoyl-sn-glycero-3-phosphoethanolamine zwitterion obtained by transfer of a proton from the phosphate to the amino group of 1-(1Z-hexadecenyl)-2-oleoyl-sn-glycero-3-phosphoethanolamine; major species at pH 7.3. It is also related to or classified as 1-(Z)-alk-1-enyl-2-oleoyl-sn-glycero-3-phosphoethanolamine zwitterion .
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)C(=O)[O-])O)O</smiles> is trianion of UDP-N-acetyl-2-amino-2-deoxy-D-glucuronic acid arising from deprotonation of carboxylic acid and phosphate functions. It is a nucleotide-sugar oxoanion and a carbohydrate acid derivative anion. It is a conjugate base of an UDP-N-acetyl-2-amino-2-deoxy-D-glucuronic acid.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)C3CCCCC3</smiles> is N-[[(3R,9S,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylcyclohexanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N(C)C</smiles> is a pyrazolone that is 1,2-dihydro-3H-pyrazol-3-one substituted by a dimethylamino group at position 4, methyl groups at positions 1 and 5 and a phenyl group at position 2. It exhibits analgesic, anti-inflammatory, and antipyretic properties. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, an antipyretic, an environmental contaminant and a xenobiotic. It is a tertiary amino compound and a pyrazolone.
The molecule <smiles>CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O)(O)O[C@@H]2[C@@H]([C@H]([C@H](CO2)N)O)O)CO)OC[C@@H]3[C@H]([C@@H]([C@H]([C@H](O3)OP(=O)(O)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC</smiles> is a beta-L-Ara4N-lipid A that is isolated from E. coli. It has a role as an Escherichia coli metabolite. It is a beta-L-Ara4N-lipid A, a dodecanoate ester and a tetradecanoate ester. It derives from a lipid A (E. coli). It is a conjugate acid of a beta-L-Ara4N-lipid A(2-) (E. coli).
The molecule <smiles>C[C@]1(CCCN1C(=O)CN)C(=O)N[C@@H](CCC(O)=O)C(O)=O</smiles> is A tripeptide comprising of glycine, 2-methyl-L-proline, and L-glutamic acid joined in sequence by peptide linkages.  It is the first and only treatment approved by the FDA specifically indicated for Rett syndrome in adults and pediatric patients two years of age and older. It has the role of neuroprotective agent. It has the role of anti-inflammatory agent. Its functional parent is glycine. Its functional parent is L-glutamic acid. It is also related to or classified as secondary carboxamide . It is also related to or classified as tertiary carboxamide .   It is also related to or classified as tripeptide . It is also related to or classified as dicarboxylic acid, pyrrolidinecarboxamide, primary amino compound.
The molecule <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O)cc(O)cc4[o+]c3-c3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> is an anthocyanin cation consisting of pelargonidin having a rutinosyl [6-deoxy-alpha-L-mannosyl-(1->6)-beta-D-glucosyl] residue attached at the 3-hydroxy position. It is a conjugate acid of pelargonidin 3-O-rutinoside betaine. It is also related to or classified as rutinoside . It is also related to or classified as anthocyanin cation . It is also related to or classified as disaccharide derivative.
The molecule <smiles>C=1(C(=CC=C(C1Cl)OC=2C=CC=CC2)[N+](=O)[O-])N</smiles> is A primary amino compound that is aniline in which the phenyl group has been substituted at positions 2, 3, and 6 by chlorine, phenoxy, and nitro groups, respectively. A protoporphyrinogen oxidase (PPO) inhibitor, it is used as a herbicide against a broad range of weeds in a wide range of crops. It has the role of carotenoid biosynthesis inhibitor. It has the role of herbicide. It has the role of agrochemical. It has the role of EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor. It is also related to or classified as aromatic ether, C-nitro compound, substituted aniline, primary amino compound, monochlorobenzenes.
The molecule <smiles>O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O</smiles> is A D-glucopyranuronic acid in which the anomeric centre has beta-configuration. It has the role of metabolite. It is a conjugate acid of beta-D-glucuronate. It is also related to or classified as D-glucopyranuronic acid .
The molecule <smiles>CN(C)C\C=C\C(=O)NC1=CC=C(C=C1)C(=O)NC1=CC=CC(NC2=NC=C(Cl)C(=N2)C2=CNC3=CC=CC=C23)=C1</smiles> is A member of the class of indoles that is 1H-indole substituted by a 5-chloro-2-[3-(4-{[(2E)-4-(dimethylamino)but-2-enoyl]amino}benzamido)anilino]pyrimidin-4-yl group at position 3. It is a selective and potent covalent inhibitor of CDK7 that exhibits anti-proliferative effects in cancer cell lines. It has the role of antineoplastic agent. It has the role of EC 2.7.11.22 (cyclin-dependent kinase) inhibitor. It is also related to or classified as secondary carboxamide .   It is also related to or classified as organochlorine compound .  It is also related to or classified as enamide . It is also related to or classified as benzamides, indoles, aminopyrimidine.