mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C(CCCN)(C(O)=O)(C(F)F)N.O.Cl</smiles> is the hydrochloride and hydrate of the  trypanocidal drug eflornithine. It is also related to or classified as hydrate, hydrochloride.
The molecule <smiles>[151Eu]</smiles> is the stable isotope of europium with relative atomic mass 150.919846, 47.8 atom percent natural abundance and nuclear spin 5/2. It is also related to or classified as europium atom .
The molecule <smiles>[O-][Cr](=O)(=O)O[Cr]([O-])(=O)=O</smiles> is A divalent inorganic anion obtained by removal of both protons from dichromic acid. It is also related to or classified as chromium oxoanion, divalent inorganic anion.
The molecule <smiles>O=C([O-])[C@H](O)CC[S+](C)C</smiles> is published in DOI:10.1104/pp.116.1.369. It is also related to or classified as hydroxy monocarboxylic acid anion.
The molecule <smiles>C[C@@H](C1=CC2=C(C=C1)C=C(C=C2)O)C(=O)O</smiles> is a member of the class of naphthols that is naproxen in which the 6-methoxy group has been demethylated. It has a role as a drug metabolite, an environmental contaminant, a human blood serum metabolite and a human urinary metabolite. It is a monocarboxylic acid and a member of naphthols. It is a conjugate acid of a desmethylnaproxen(1-).
The molecule <smiles>C1C=C2C(=CC(=O)O2)C(O1)O</smiles> is a furopyran and lactone that is (2H-pyran-3(6H)-ylidene)acetic acid which is substituted by hydroxy groups at positions 2 and 4 and in which the hydroxy group at position 4 has condensed with the carboxy group to give the corresponding bicyclic lactone. A mycotoxin produced by several species of Aspergillus and Penicillium, it has antibiotic properties but has been shown to be carcinogenic and mutagenic. It has a role as an antimicrobial agent, a mycotoxin, a carcinogenic agent, a mutagen, a Penicillium metabolite and an Aspergillus metabolite. It is a furopyran, a lactol and a gamma-lactone.
The molecule <smiles>C([C@H](C([C@H](CO)O)O)O)O</smiles> is a pentitol (five-carbon sugar alcohol) having meso-configuration, being derived from xylose by reduction of the carbonyl group. It has a role as a sweetening agent, an allergen, a hapten, a human metabolite, an algal metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)CC3=CC=CC=C3OC</smiles> is 2-methoxy-N-[(4R,7R,8S)-8-methoxy-5-[(2-methoxyphenyl)methyl]-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC\C=C\CC</smiles> is A 3-hexene in which the double bond adopts a trans-configuration. It is also related to or classified as 3-hexene .
The molecule <smiles>CC(C)NC(=O)N1CC2(C1)[C@@H]([C@H](N2C(=O)C3CCCC3)CO)C4=CC=CC=C4</smiles> is (2S,3R)-1-[cyclopentyl(oxo)methyl]-2-(hydroxymethyl)-3-phenyl-N-propan-2-yl-1,6-diazaspiro[3.3]heptane-6-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C/C=C(/C=C(/C[C@H]([C@H](O)C/C=C/C=C/[C@H](CCC/C=C(/C(C1=C(C(NC1=O)=C)[O-])=O)\C)O)CC)\C)\C</smiles> is intermediate in the biosynthesis of pyrroindomycin antibiotics. Major species at pH 7.3. It is also related to or classified as pyrroles.
The molecule <smiles>CCOC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)C</smiles> is an L-tyrosine derivative that is the ethyl ester of N-acetyltyrosine. It is an ethyl ester, a member of acetamides, a member of phenols and a L-tyrosine derivative.
The molecule <smiles>C1CC(N(C1=O)CCOC(=O)C[C@](CC(=O)NCCC(C(=O)[O-])N2C(=O)CCC2(C(=O)[O-])O)(C(=O)[O-])O)(C(=O)[O-])O</smiles> is a citrate siderophore possessing four carboxylate groups suitable for iron coordination. It has a role as a siderophore. It is a conjugate base of an achromobactin free acid.
The molecule <smiles>C1CN2C/C(=C/CO)/[C@@H]3C[C@H]2[C@@]14[C@@H]5[C@H]3C=C(C(=O)N5C6=CC=CC=C46)[C@H]7C[C@@]89[C@H]1N7CC2=CCO[C@H]3CC(=O)N([C@H]8[C@H]3[C@H]2C1)C1=CC=CC=C91</smiles> is a bisindole alkaloid with a strychnine substructure isolated from the roots of Strychnos icaja and has been shown to exhibit antiplasmodial activity. It has a role as a metabolite and an antiplasmodial drug. It is a bisindole alkaloid, a primary alcohol and a ring assembly.
The molecule <smiles>CCCCCCCCCc1c(CCCCCCCC)c(-c2ccc(Br)cc2)c2-c3cccc4cccc(-c2c1-c1ccc(Br)cc1)c34</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 is also related to or classified as organobromine compound .
The molecule <smiles>O[C@H](C[C@H](O)\C=C\c1c(nc2ccccc2c1-c1ccc(F)cc1)C1CC1)CC([O-])=O</smiles> is A hydroxy monocarboxylic acid anion that is the conjugate base of pitavastatin, obtained by deprotonation of the carboxy group. It is also related to or classified as hydroxy monocarboxylic acid anion.
The molecule <smiles>NC(=O)N[C@@H](CCC(O)=O)C(O)=O</smiles> is A urea that is the N-carbamoyl derivative of L-glutamic acid. An orphan drug used to treat a deficiency in the enzyme N-acetylglutamate synthase, which leads to acute hyperammonaemia. It has the role of orphan drug. It has the role of carbamylphosphate synthetase I activator. It is a conjugate acid of N-carbamoyl-L-glutamate(2-). It is also related to or classified as N-acyl-L-glutamic acid, ureas.
The molecule <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)NC4=CC=C(C=C4)F</smiles> is LSM-39695. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)CC3CCCCC3</smiles> is N-[(4R,7S,8R)-5-(cyclohexylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COc1cc(\C=C\C=O)cc2C(CO)C(Oc12)c1cc(OC)c(OC(CO)C(O)c2ccc(O)c(OC)c2)c(OC)c1</smiles> is A lignan isolated from the seeds of Crataegus pinnatifida. It has the role of plant metabolite. It is also related to or classified as primary alcohol . It is also related to or classified as aldehyde . It is also related to or classified as lignan . It is also related to or classified as benzofurans, dimethoxybenzene.
The molecule <smiles>C(=O)(O)OON=O</smiles> is a carbon oxoacid that is carbonic acid in which one of the hydrogens is replaced by a nitrosoxy group. At physiological pH, nitrosoperoxycarbonic acid is highly unstable, rapidly decomposing to give CO2, NO2, and hydroxyl radicals. It is a carbon oxoacid, a nitroso compound and an organic peroxide. It is a conjugate acid of a nitrosoperoxycarbonate(1-).
The molecule <smiles>C/C(=C(/CC(=O)O)\\C(=O)O)/C(=O)O</smiles> is a tricarboxylic acid compound consisting of but-2-ene having carboxy substituents at the 1-, 2- and 3-positions. It is a conjugate acid of a (2E)-but-2-ene-1,2,3-tricarboxylate.
The molecule <smiles>C1[C@@H]2[C@H]3[C@@H]([C@H]1[C@H]4[C@@H]2O4)[C@]5(C(=C([C@@]3(C5(Cl)Cl)Cl)Cl)Cl)Cl</smiles> is an organochlorine compound resulting from the epoxidation of the double bond of aldrin. It is the active metabolite of the proinsecticde aldrin. It has a role as a xenobiotic and a carcinogenic agent. It is an organochlorine insecticide, an organochlorine compound and an epoxide. It derives from an aldrin.
The molecule <smiles>Cl[Tl]</smiles> is thallium monochloride. It is also related to or classified as inorganic chloride, thallium molecular entity.
The molecule <smiles>CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H]([NH3+])C(=O)NCC([O-])=O)[C@@H](O)CCCC([O-])=O</smiles> is the leukotriene anion that is the monoanion of leukotriene D4 arising from deprotonation of the two carboxy groups and protonation of the cysteinyl alpha-amino group. It is also related to or classified as peptide anion, leukotriene anion.
The molecule <smiles>C/C=C(/C=C(/C[C@H]([C@H](O)C[C@@H]1C=C[C@]2([C@@](CCC[C@@H]2O)([C@@]1(C(C3=C(C(NC3=O)=C)[O-])=O)C)[H])[H])CC)\C)\C</smiles> is intermediate in the biosynthesis of pyrroindomycin antibiotics. Major species at pH 7.3. It is also related to or classified as pyrroles.
The molecule <smiles>C=1C=CC(COC(N[C@H](C(NC(C(=O)CF)CCC(N(C)C)=O)=O)C(C)C)=O)=CC1</smiles> is Benzyl N-[(2S)-1-[[6-(dimethylamino)-1-fluoro-2,6-dioxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate. It has the role of anticoronaviral agent. It is also related to or classified as peptide .
The molecule <smiles>C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)(C)C=O</smiles> is a pentacyclic triterpenoid that is beta-amyrin carrying two oxo substituents at positions 11 and 30. It is a cyclic terpene ketone and a pentacyclic triterpenoid. It derives from a beta-amyrin.
The molecule <smiles>CCCCN(CC)C1=NC(=NC2=C1C(=C(N2C3=C(C=C(C=C3C)C)C)C)C)C</smiles> is a pyrrolopyrimidine that is 7H-pyrrolo[2,3-d]pyrimidin-4-amine which is substituted by methyl groups at positions 2, 5, and 6, by a mesityl group at position 7, and in which the amino substituent at position 4 has been substituted by ethyl and butyl groups. It is an antagonist of corticotropin-releasing factor 1 (CRF-1) receptors (Ki = 1 nM). It has a role as a corticotropin-releasing factor receptor antagonist. It is a pyrrolopyrimidine and a tertiary amino compound.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCC[C@@H](CC(=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)O</smiles> is a 3-hydroxytetracosanoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3S)-3-hydroxytetracosanoic acid. It is a conjugate acid of a (3S)-3-hydroxytetracosanoyl-CoA(4-).
The molecule <smiles>C(CCC(=O)O)CC(=O)O</smiles> is an alpha,omega-dicarboxylic acid that is the 1,4-dicarboxy derivative of butane. It has a role as a food acidity regulator and a human xenobiotic metabolite. It is a conjugate acid of an adipate(1-).
The molecule <smiles>[H]C(=O)[C@H](OP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O</smiles> is A quadruply-charged organophosphate oxoanion obtained via deprotonation of the phosphate OH groups of D-glucose 1,6-bisphosphate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CS3)[C@H](C)CO)C)CN(C)C(=O)CCCN(C)C</smiles> is 4-(dimethylamino)-N-[[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-(thiophen-2-ylsulfonylamino)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H]C(=O)N[C@@H]1[C@@H](C)O[C@H](O[C@@H]2[C@@H](O)O[C@H](C)[C@@H](NC([H])=O)[C@@H]2O)[C@@H](O)[C@H]1O</smiles> is an amino disaccharide epitope consisting of two N-formyl-alpha-D-perosamine residues linked (1->2). Its coupling with the carrier protein CRM197 via the DAS linker results in a neoglycoconjugate which has been used in investigations into vaccine development against brucellosis. It has the role of epitope. It is also related to or classified as amino disaccharide.
The molecule <smiles>CC[C@H](C)[C@H](N)C1=N[C@@H](CS1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@H]1CCCCNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(O)=O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](CCCN)NC1=O)[C@@H](C)CC</smiles> is A homodetic cyclic peptide consisting of (4R)-2-[(1S,2S)-1-amino-2-methylbutyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid attached head-to-tail to L-leucyl,D-glutamyl, L-lysyl, D-ornityl, L-isoleucyl, D-phenylalanyl, L-histidyl. D-aspartyl and L-asparaginyl residues coupled in sequence and cyclised by condensation of the side-chain amino group of the L-lysyl residue with the C-terminal carboxylic acid group. It is the major component of bacitracin. It has the role of antimicrobial agent. It has the role of antibacterial agent. It is also related to or classified as polypeptide . It is also related to or classified as homodetic cyclic peptide.
The molecule <smiles>CCCN1C[C@@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)COC)OC[C@@H]1C)C)OC)C</smiles> is 2-methoxy-N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCC(CC(=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)O</smiles> is a 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxytetradecanoic acid. It has a role as a bacterial metabolite. It is a 3-hydroxy fatty acyl-CoA, a long-chain fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It derives from a 3-hydroxytetradecanoic acid. It is a conjugate acid of a 3-hydroxytetradecanoyl-CoA(4-).
The molecule <smiles>C1=CC=C(C=C1)C[C@H](C(=O)[O-])[NH3+]</smiles> is a D-alpha-amino acid zwitterion that is D-phenylalanine in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3. It is an enantiomer of a L-phenylalanine zwitterion. It is a tautomer of a D-phenylalanine.
The molecule <smiles>CC(=O)N[C@@H](CCN(C)C(=N)N)CC(=O)N[C@H]1C=C[C@@H](O[C@@H]1C(=O)O)N2C=CC(=NC2=O)N</smiles> is a member of the class of blasticidins that is blasticidin S in which the side-chain amino group is acetylated. It is a blasticidin, an acetamide, a member of guanidines and an oxacycle. It derives from a blasticidin S.
The molecule <smiles>CCCCCCCCCCC[C@H](CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)O)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@@]3(C[C@H]([C@H]([C@H](O3)[C@@H](CO)O)O)O)C(=O)O)OP(=O)(O)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O</smiles> is lipid IVA glycosylated with a single 3-deoxy-D-manno-octulosonic acid (KDO) residue. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a (KDO)-lipid IVA(5-).
The molecule <smiles>C1=CC=[NH+]C=C1.C1=CC=[NH+]C=C1.[O-][Cr](=O)(=O)O[Cr]([O-])(=O)=O</smiles> is A pyridinium salt that is the dipyridinium salt of dichromic acid. It is a strong oxidizing agent which can convert primary and secondary alcohols to aldehydes and ketones respectively. It has the role of oxidising agent. It is also related to or classified as pyridinium salt.
The molecule <smiles>CC/C=C\CCOC(=O)C=1C=CC=CC1</smiles> is the benzoate ester of (3Z)-hex-3-en-1-ol. It is also related to or classified as benzoate ester.
The molecule <smiles>C=1(F)C(=C(C=CC1)Cl)C2SCC(N2C=3N=C(C=C(C4=CC=CC=C4)N3)C5=CC=CC=C5)=O</smiles> is 2-(2-Chloro-6-fluoro-phenyl)-3-(4,6-diphenylpyrimidin-2-yl)thiazolidin-4-one. It has the role of anticoronaviral agent. It is also related to or classified as pyrimidines.
The molecule <smiles>NC(=N)N[C@@H](CC([O-])=O)C([O-])=O</smiles> is A dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of N-amidino-L-aspartic acid. Its functional parent is L-aspartate(2-).  It is also related to or classified as dicarboxylic acid dianion . It is also related to or classified as guanidines.
The molecule <smiles>CC(=O)NC(CC(=O)N(CC=C)C1=NC(=CS1)C2=CC=C(C=C2)S(=O)(=O)C)C3=CC=CC=C3</smiles> is 3-acetamido-N-[4-(4-methylsulfonylphenyl)-2-thiazolyl]-3-phenyl-N-prop-2-enylpropanamide. 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/C[C@@H]1[C@@H](CC(O)=O)CCC1=O</smiles> is an oxo monocarboxylic acid that is (3-oxocyclopentyl)acetic acid substituted by a (2Z)-pent-2-en-1-yl group at position 2 of the cyclopentane ring. It has the role of jasmonates. It has the role of plant metabolite. It is a conjugate acid of jasmonate(1-). It is also related to or classified as oxo monocarboxylic acid.
The molecule <smiles>C1=CC(=C(C=C1Cl)Cl)OCCCC(=O)N[C@@H](CCC(=O)N)C(=O)O</smiles> is an N(2)-acyl-L-glutamine that is L-glutamine in which one of the hydrogens of the alpha-amino group has been replaced by a 4-(2,4-dichlorophenoxy)butanoyl group. It is a N(2)-acyl-L-glutamine, a dichlorobenzene and an aromatic ether. It derives from a 2,4-DB. It is a conjugate acid of a N(2)-[4-(2,4-dichlorophenoxy)butanoyl]-L-glutamine(1-).
The molecule <smiles>C/C=C/C=C/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 a trans,trans-2,3,4,5-tetradehydroacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of trans,trans-2,4-hexadienoic acid. It is a trans,trans-2,3,4,5-tetradehydroacyl-CoA and a medium-chain fatty acyl-CoA. It derives from a (2E,4E)-hexa-2,4-dienoic acid. It is a conjugate acid of a trans,trans-2,4-hexadienoyl-CoA(4-).
The molecule <smiles>[H+].[H+].CC(C)[C@@H](C(=O)N1CCC[C@H]1C2=NC=C(N2)C3=CC=C(C=C3)C4=CC=C(C=C4)C5=CN=C(N5)[C@@H]6CCCN6C(=O)[C@H](C(C)C)NC(=O)OC)NC(=O)OC</smiles> is an organic cation obtained by protonation of the imidazole groups of daclatasvir. It is a conjugate acid of a daclatasvir.
The molecule <smiles>O1C(OC2C(O)C(OC3OCC(O)(C)C(C3O)NC)C(O)CC2N)C(N)CCC1CN</smiles> is SU-2. It is also related to or classified as glycoside . It is also related to or classified as amino cyclitol.
The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)CCC3=CC=CC=C3)C</smiles> is N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
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,8S)-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>[45Sc]</smiles> is the stable isotope of scandium with relative atomic mass 44.955910, 100 atom percent natural abundance and nuclear spin 7/2. It is also related to or classified as scandium atom .
The molecule <smiles>O([C@H]([C@H](OC(=O)C[C@@H](CC(O)=O)C(O)=O)[C@@H](CCCC)C)C[C@H](CCCCCC[C@@H](O)C[C@H](O)CN)C)C(=O)C[C@@H](CC(O)=O)C(O)=O</smiles> is Fumonisin C2. Its functional parent is pentacarboxylic acid. It is also related to or classified as organooxygen compound.
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=NC=C4</smiles> is N-[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo(pyridin-4-yl)methyl]amino]methyl]-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>[H]C(=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)c1ccc(O)c(O)c1</smiles> is an acyl CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of caffeic acid. Its functional parent is caffeic acid. It is a conjugate acid of caffeoyl-CoA(4-). It is also related to or classified as acyl-CoA .
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCCCC[C@H](CC(=O)O)O)O)O</smiles> is an omega-hydroxy fatty acid ascaroside that is oscr#34 in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an omega-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid and a monocarboxylic acid. It derives from an oscr#34 and a (3R)-3,19-dihydroxynonadecanoic acid. It is a conjugate acid of a bhos#34(1-).
The molecule <smiles>CCCCCCCCCC(CC(=O)O)O</smiles> is a medium-chain fatty acid that is the 3-hydroxylated derivative of lauric acid; associated with fatty acid metabolic disorders. It is a medium-chain fatty acid and a 3-hydroxy fatty acid. It derives from a dodecanoic acid. It is a conjugate acid of a 3-hydroxylaurate.
The molecule <smiles>C[C@]12[C@](C[C@H](O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)(C(=O)NC)N</smiles> is an organic heterooctacyclic compound that is 1H,1'H-2,2'-biindole in which the nitrogens have undergone formal oxidative coupling to positions 2 and 5 of 3-amino-N,2-dimethyloxolane-3-carboxamide (the 2R,3R,5S product), and in which the 3 and 3' positions of the biindole moiety have also undergone formal oxidative coupling to positions 3 and 4 of 1,5-dihydro-2H-pyrrol-2-one. It has a role as an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor and an antineoplastic agent. It is a gamma-lactam, a hemiaminal, an indolocarbazole, an organic heterooctacyclic compound, a monocarboxylic acid amide, a primary amino compound and a bridged compound.
The molecule <smiles>O=C([O-])[C@@H](N)[C@H](C)[NH3+]</smiles> is major microspecies at pH 7.3. It is also related to or classified as L-alpha-amino acid zwitterion .
The molecule <smiles>C1(=O)C=C(C2=CC=C(C=C2)OC)OC3=C1C=CC(=C3O)[O-]</smiles> is major species at pH 7.3. It is also related to or classified as flavonoid oxoanion.
The molecule <smiles>[H][C@]12C[C@]3([H])[C@]([H])([C@H]1OC)[C@@]1(C[C@@H]2OC)OCO[C@@]11[C@@H](OC)[C@]2([H])[C@]4(CC[C@H](OC)[C@@]32C1N(CC)C4)COC(=O)c1ccccc1N1C(=O)CC(C)C1=O</smiles> is A diterpene alkaloid isolated from Delphinium shawurense.  It is also related to or classified as dicarboximide . It is also related to or classified as diterpene alkaloid, benzoate ester, pyrrolidinone.
The molecule <smiles>CC(C)[C@H]1COCC2=CN(CC[C@H](C(=O)N1)CC3=CC=C(C=C3)OC)N=N2</smiles> is (4R,7S)-4-[(4-methoxyphenyl)methyl]-7-propan-2-yl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=CC4=C(C=C3)OCO4</smiles> is N-[(5S,6R,9S)-8-[1,3-benzodioxol-5-yl(oxo)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide. 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/C/2=C(/C[C@@H](CC(C[C@@H]12)(C)C)O)\\C</smiles> is a bicyclic sesquiterpenoid that is 2,3,5,6,7,8,9,9a-octahydro-1H-cyclopenta[8]annulen-6-ol carrying four additional methyl substiuents at positions 1, 4, 8 and 8. It has a role as a bacterial metabolite. It is a sesquiterpenoid, a carbobicyclic compound, a secondary alcohol and a homoallylic alcohol.
The molecule <smiles>C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@]24C=C[C@@]5([C@@]3(CC[C@@H](C5)O)C)OO4)C)[C@H]6C[C@@H]6[C@H](C)C(C)C</smiles> is a 3beta-sterol that consists of 24-methylcholest-6-en-3beta-ol with a peroxy group between positions 5 and 8 and a methylene group between positions 22 and 23. An antineoplastic agent isolated from Sinularia sp. It has a role as a metabolite and an antineoplastic agent. It is an organic peroxide, a member of cyclopropanes and a 3beta-sterol.
The molecule <smiles>COC1=CC(=C2C(=C1)OC3=C(C=C(C(=C3C2=O)O)C4=C5C(=C(C(=C4O)[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C(=O)C7=CC(=C(C=C7O5)O)O)O)O</smiles> is a C-glycosyl compound that is the 2'-C-beta-D-glucopyranosyl derivative of 1,5,8-trihydroxy-3-methoxy-7-(1',3',6',7'-tetrahydroxy-9'-oxo-4'-xanthyl)xanthone; isolated from Swertia punicea. It has a role as a metabolite and a HIV-1 reverse transcriptase inhibitor. It is a member of xanthones, a biaryl, a polyphenol, a C-glycosyl compound and an aromatic ether.