mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCC[C@@H]([NH3+])C([O-])=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)C([O-])=O)C([O-])=O</smiles> is the organophosphate oxoanion of overall charge -4 being the major microspecies of undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine present at pH 7.3. It is also related to or classified as organophosphonate oxoanion.
The molecule <smiles>C(CC(C)C)(C(C)C)C</smiles> is an alkane that is hexane substituted by a methyl group at positions 2,3 and 5. It has the role of human metabolite.  It is also related to or classified as alkane . It is also related to or classified as volatile organic compound.
The molecule <smiles>[H][C@]12COC(=O)[C@]1([H])[C@H](c1cc(OC)c(O)c(OC)c1)c1cc3OCOc3cc1[C@@H]2O</smiles> is an organic heterotetracyclic compound that is podophyllotoxin in which the methyl ether group at position 4 of the trimethoxyphenyl group has been cleaved to afford the corresponding phenol. It has the role of metabolite. It is also related to or classified as phenols . It is also related to or classified as furonaphthodioxole . It is also related to or classified as organic heterotetracyclic compound.
The molecule <smiles>C#CCCCC(=O)O</smiles> is a hexynoic acid in which the triple bond is between the carbons at positions 5 and 6. It is a hexynoic acid and a terminal acetylenic compound.
The molecule <smiles>C[Si](C)(C)CCCS([O-])(=O)=O</smiles> is an organosulfonate oxoanion that is the conjugate base of 3-(trimethylsilyl)propane-1-sulfonic acid resulting from the deprotonation of the sulfo group; Major species at pH 7.3. It is also related to or classified as organosulfonate oxoanion .
The molecule <smiles>O1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]([C@H]1CO)O[C@H]4O[C@@H]([C@@H](O[C@H]5O[C@@H]([C@@H](N[C@@H]6[C@H](O)[C@@H](O)[C@H](O)[C@]7([C@@H]6O7)CO)[C@@H]([C@H]5O)O)CO)[C@@H]([C@H]4O)O)CO</smiles> is CKD-711a. It is also related to or classified as glycoside . It is also related to or classified as amino cyclitol.
The molecule <smiles>[H][C@@]1(O[C@@](CC)(C[C@@H]1C)[C@@]1([H])CC[C@](O)(CC)[C@H](C)O1)[C@@H](CC)C(=O)[C@@H](C)[C@@H](O)[C@H](C)CCC1=C(C([O-])=O)C(O)=C(C)C=C1</smiles> is A member of the class of benzoates that is the conjugate base of lasalocid, resulting from the deprotonation of the carboxy group. Major species at pH 7.3. It is also related to or classified as benzoates.
The molecule <smiles>[C@H]([C@](CP(=O)(O)[O-])(C([O-])=O)[H])(C([O-])=O)O</smiles> is major species at pH 7.3. It is also related to or classified as dicarboxylic acid anion, organophosphonate oxoanion.
The molecule <smiles>C(CC(C)C)(CCC)C</smiles> is an alkane that is heptane in which a hydrogen has been replaced by a methyl group at positions 2 and 4. It has the role of fungal metabolite.  It is also related to or classified as alkane . It is also related to or classified as volatile organic compound.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@H](CO)COC(=O)CCCCCCC/C=C\\C/C=C\\C/C=C\\CC</smiles> is a 2,3-diacyl-sn-glycerol where oleoyl and alpha-linolenoyl form the 2- and 3-acyl groups respectively. It is a 1-alpha-linolenoyl-2-oleoylglycerol and a 2,3-diacyl-sn-glycerol. It is an enantiomer of a 1-alpha-linolenoyl-2-oleoyl-sn-glycerol.
The molecule <smiles>O[C@@H]1[C@@]2([C@@]3([C@@](CC[C@]2([C@]4([C@](C1)(C(=O)CC4)C)[H])[H])(C[C@@H](O)CC3)[H])C)[H]</smiles> is 3beta,11beta-dihydroxy-androstan-17-one. It has the role of androgen. It is also related to or classified as 3-hydroxy steroid.
The molecule <smiles>O=C1OC(=CC=2C1=C(O)C=3C4=C(O)C=5C(=O)C6=C(C(O)=C(OC)C=C6O)C(C5C(=C4CCC3C2)O)=O)/C=C/C=C/C</smiles> is Fredericamycin C1. It is also related to or classified as quinone . It is also related to or classified as tetracenes.
The molecule <smiles>O[C@@H]1C[C@@](CCC1)(C2=C(O)C=C(C(CCCCCC)(C)C)C=C2)[H]</smiles> is Phenol, 5-(1,1-dimethylheptyl)-2-[(1r,3s)-3-hydroxycyclohexyl]-.  It is also related to or classified as alkylbenzene . It is also related to or classified as ring assembly.
The molecule <smiles>[H]C(C(C)(C)C)=O</smiles> is A member of the class of propanals that is propanal substituted by two methyl groups at position 2.  It is also related to or classified as 2-methyl-branched fatty aldehyde . It is also related to or classified as propanals.
The molecule <smiles>N[C@@H]1C[C@H]([NH3+])[C@@H](O)[C@H](O)[C@H]1O</smiles> is an organic cation obtained by protonation of one of the two free amino groups of 2-deoxystreptamine. It is a conjugate acid of 2-deoxystreptamine. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>C[C@@]1([C@@H]2C[C@@H]3C[C@H]([C@]2(CC3=C)C=CC1=O)O)CCC(=O)OC</smiles> is a polycyclic cage with a 3-methoxy-3-oxopropyl side chain. It is isolated from Streptomyces platensis. It has a role as a metabolite. It is a cyclic ketone, a secondary alcohol, a polycyclic cage and a methyl ester.
The molecule <smiles>O1[C@@H]([C@@]2([C@@]([C@H](OC2)C3=CC(OC)=C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO)C=C3)(C1)[H])[H])C5=CC(OC)=C(O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO)C=C5</smiles> is Pinoresinol diglucoside. It is also related to or classified as glycoside . It is also related to or classified as lignan .
The molecule <smiles>O=C1C=2O[C@H]([C@H](O)[C@H](C2C(=O)C3=C1C=C(OC)C=C3O)OC(=O)C)C</smiles> is Gunacin. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>O=C1OC(=CC(=C1[C@H]2C(=O)C=C(C)O[C@@H]2C3=CC(O)=C(O)C=C3)O)/C=C/C4=CC(OC)=C(O)C=C4</smiles> is Methyldavallialactone. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>[C@@H]1(CC/C(/C)=C/COP(OP(=O)([O-])[O-])(=O)[O-])C(=C)CC[C@]2([C@@]1(C)CCCC2(C)C)[H]</smiles> is an organophosphate oxoanion that is a trianion resulting from the removal of all three protons from the diphosphate group of 5beta,9alpha,10alpha-labda-8(20),13-dien-15-yl diphosphate. The major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>[127IH]</smiles> is the stable isotope of iodine with relative atomic mass 126.904468, 100 atom percent natural abundance and nuclear spin 5/2.
The molecule <smiles>CO/C=C/[C@H](N)C(=O)O</smiles> is L-2-amino-4-methoxy-trans-but-3-enoic acid. It has the role of toxin. It has the role of antimetabolite. It has the role of EC 4.2.1.20 (tryptophan synthase) inhibitor. It has the role of EC 2.1.2.1 (glycine hydroxymethyltransferase) inhibitor. It has the role of EC 2.3.1.* (acyltransferase transferring other than amino-acyl group) inhibitor. It has the role of EC 2.6.1.* (transaminase) inhibitor. It has the role of bacterial metabolite. Its functional parent is L-alpha-aminobutyric acid. It is also related to or classified as dehydroamino acid.
The molecule <smiles>C1[C@@H]2[C@@H]([C@@H](N2C(=O)CN1)CO)C3=CC=C(C=C3)Br</smiles> is (6S,7S,8R)-7-(4-bromophenyl)-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C1=CC=C(C=C1)C[C@@H](C(=O)NCC(=O)O)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CS)N</smiles> is a tetrapeptide composed of L-cysteine, two L-phenylalanine units and glycine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-cysteine, a L-phenylalanine and a glycine.
The molecule <smiles>C1[C@@H]([C@H](OC2=C1C(=C(C(=C2)O)[C@H]3[C@@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C(=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O</smiles> is a proanthocyanidin consisting of (+)-gallocatechin and (+)-catechin units joined by a (4alpha->6)-linkage. It has a role as a metabolite. It is a hydroxyflavan, a proanthocyanidin, a polyphenol and a biflavonoid. It derives from a (+)-catechin and a (+)-gallocatechin.
The molecule <smiles>[Na+].[Na+].Oc1c(\N=N\c2ccccc2)c(cc2cc(cc(Nc3nc(Cl)nc(Cl)n3)c12)S([O-])(=O)=O)S([O-])(=O)=O</smiles> is A 2,4-dichloro-1,3,5-triazine with a multi-substituted napthalen-1-ylamino substituent at the 6-position. It has the role of dye. It is also related to or classified as chloro-1,3,5-triazine, monoazo compound.
The molecule <smiles>CSC[C@@H](O)[C@@H](O)C(=O)COP([O-])([O-])=O</smiles> is dianion of S-methyl-5-thio-D-ribulose 1-phosphate. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)CC4=CC=C(C=C4)F</smiles> is LSM-40708. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>[NH4+].OP(=O)(O)[O-]</smiles> is the ammonium salt of phosphoric acid (molar ratio 1:1). It has a role as a fertilizer. It contains a dihydrogenphosphate.
The molecule <smiles>C(CCP(=O)(O)[O-])(C([O-])=O)=O</smiles> is major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>O[C@H]1[C@@]2([C@@]3([C@@](CC[C@]2([C@]4([C@](C1)(C(=O)CC4)C)[H])[H])(C[C@H](O)CC3)[H])C)[H]</smiles> is 11-Hydroxyandrosterone. It has the role of androgen. It is also related to or classified as 3-hydroxy steroid.
The molecule <smiles>O=C(O)[C@H]1N=CC(C1)=CCC</smiles> is 3-propylidene-delta1-pyrroline-5-carboxylic acid. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C=1C=CC=C(C1C2=NN=NN2)C=3C=CC(=CN3)CN4N=C(N=C4CCCC)CCCC</smiles> is A member of the class of pyridines that is pyridine which is substituted at positions 2 and 5 by o-(tetrazol-5-yl)phenyl and (3,5-dibutyl-1,2,4-triazol-1-yl)methyl groups, respectively. It is a nonpeptide antagonist of angiotensin II, type 1 (AT1) receptors, used for the treatment of hypertension. It has the role of antihypertensive agent. It has the role of angiotensin receptor antagonist. It is also related to or classified as benzenes, pyridines, tetrazoles, triazoles.
The molecule <smiles>C1[C@@H](C(=O)OC[C@@H](C(=O)OC[C@@H](C(=O)O1)NC(=O)C2=C(C(=CC=C2)O)O)NC(=O)C3=C(C(=CC=C3)O)O)NC(=O)C4=C(C(=CC=C4)O)O.[Fe]</smiles> is an iron coordination entity and an organic anion. It has a role as an Escherichia coli metabolite. It contains an enterobactin(6-). It is a conjugate base of a ferrienterobactin.
The molecule <smiles>C([C@H](CO)NC(C)=O)(=O)O</smiles> is an N-acetyl-L-amino acid in which the amino acid specified is L-serine. Metabolite observed in cancer metabolism. It has the role of human metabolite. It is also related to or classified as N-acetyl-L-amino acid, acetyl-L-serine.
The molecule <smiles>CC(C)(C)OC(=O)C1=CC(\N=C/C2=CN=CN=C2)=C(NC23CC4CC(CC(C4)C2)C3)C=C1</smiles> is an ethyl ester resulting from the formal condensation of the carboxy group of 4-[(adamantan-1-yl)amino]-3-{(Z)-[(pyrimidin-5-yl)methylidene]amino}benzoic acid with tert-butanol. It is an inhibitor of ferroptosis induced by erastin in HT-1080 and NIH3T3 cells when used at a concentration of 1 muM. It has the role of ferroptosis inhibitor. It is also related to or classified as tert-butyl ester . It is also related to or classified as imine . It is also related to or classified as pyrimidines, substituted aniline, secondary amino compound, adamantanes.
The molecule <smiles>C\C=C(/C)C1=CC=C(C)C(=O)O1</smiles> is A member of the class of 2-pyranones that is 2H-pyran-2-one in which the hydrogens at positions 3 and 6 are replaced by methyl and (2E)-2-buten-2-yl groups, respectively. It is a mycotoxin produced by the rice pathogen Fusarium fujikuroi. It has the role of mycotoxin. It has the role of antibacterial agent. It is also related to or classified as polyketide . It is also related to or classified as 2-pyranones, olefinic compound, antibiotic antifungal agent.
The molecule <smiles>C=1C=C(C=CC1Br)F</smiles> is A member of the class of bromobenzenes that is bromobenzene carrying a fluoro atom at position 4.  It is also related to or classified as monofluorobenzenes . It is also related to or classified as bromobenzenes.
The molecule <smiles>CNCCc1c[nH]c2ccc(O)cc12</smiles> is A member of the class of tryptamines that is serotonin in which one of the hydrogens attached to the primary amino group is replaced by a methyl group. It has the role of plant metabolite. It has the role of human metabolite. Its functional parent is serotonin.  It is also related to or classified as phenols . It is also related to or classified as tryptamines.
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CCC(=C)C=C)/C)/C)/C)/C)C</smiles> is an acyclic triterpene that is 3-methylidenetetracosa-1,6,10,14,18,22-hexaene carrying five methyl substituents at positions 7, 11, 15, 19 and 23 (the all-E geoisomer). It has a role as a bacterial metabolite. It is a polyene and a triterpene. It derives from a trans-beta-farnesene.
The molecule <smiles>[H][C@@]12CC(=O)N1C=C[C@@H]2C</smiles> is 1beta-methylcarbapenem. Its functional parent is carbapenem. It is also related to or classified as carbapenems .
The molecule <smiles>N[C@@H](CCC(=O)N[C@@H](CSCCO)C(=O)NCC(O)=O)C(O)=O</smiles> is A Glu-Cys-Gly tripeptide derivative of glutathione containing a 2-hydroxyethyl substituent on the S of the Cys residue. Its functional parent is glutathione. It is also related to or classified as glutathione derivative.
The molecule <smiles>CC(=O)OCC1=C2[C@H](OC1=O)[C@H]1O[C@]1(C)CCC(=O)[C@@](C)(C[C@@H]2OC(C)=O)OC(C)=O</smiles> is Glaucolide B. It is also related to or classified as ketone . It is also related to or classified as carboxylic ester .
The molecule <smiles>CC(=O)NCCC[NH2+]CCCC[NH2+]CCCNC(C)=O</smiles> is dication of N(1),N(12)-diacetylspermine. It has the role of human metabolite. It is a conjugate acid of N(1),N(12)-diacetylspermine. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>C[C@H]1C(=O)N(CC[C@@H]2CC[C@@H]([C@@H](O2)COC3=C(C=C(C=C3)C#N)C(=O)N1C)OC)C</smiles> is LSM-40709. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O=C1CCC=C1</smiles> is an enone that is cyclopentanone having a C=C double bond at position 2. It has the role of Hsp70 inducer.  It is also related to or classified as enone . It is also related to or classified as alicyclic ketone.
The molecule <smiles>C1CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC([C@]2(N(C([C@H](C1)NC(CCC=3C=CC=CC3)=O)=O)CCC2)[H])=O)CC4CCCCC4)CC=5C=6C=CC=CC6NC5)CCCNC(N)=N</smiles> is A homodetic cyclic peptide resulting from the formal condensation of the carboxy group of N(2)-(3-phenylpropanoyl)-L-ornithyl-L-prolyl-3-cyclohexyl-D-alanyl-L-tryptophyl-L-arginine with the 5-amino group of the N(2)-acylornithyl residue. It has the role of C5a receptor antagonist. It has the role of antagonist. It has the role of anti-inflammatory agent. It is also related to or classified as homodetic cyclic peptide, azamacrocycle.
The molecule <smiles>CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCCCCCCCC</smiles> is a phosphatidic acid in which the phosphatidyl acyl groups are both myristoyl. It is a conjugate acid of a 1,2-dimyrsitoylphosphatidate(2-).
The molecule <smiles>C1CCC(=CC1)C2=CC=C(C=C2)[C@@H]3[C@@H](N([C@@H]3C#N)C(=O)C4=CC=CC=N4)CO</smiles> is (2S,3S,4R)-3-[4-(1-cyclohexenyl)phenyl]-4-(hydroxymethyl)-1-[oxo(2-pyridinyl)methyl]-2-azetidinecarbonitrile. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>ClC1=CC(CNC2=NC3=CC=CC=C3NC22CCNCC2)=CC=C1</smiles> is an azaspiro compound that is 1'H-spiro[piperidine-4,2'-quinoxaline] in which the hydrogen at position 3' is replaced by a (3-chlorobenzyl)amino group. It is a potent inhibitor of ferroptosis. It has the role of ferroptosis inhibitor. It has the role of antioxidant. It has the role of radical scavenger. It has the role of cardioprotective agent. It is also related to or classified as organic heterotricyclic compound, azaspiro compound, secondary amino compound, monochlorobenzenes.
The molecule <smiles>N1(CC2=C(CC1)NC=3C=CC(=CC23)F)CCCC4=CN=CC=C4.Cl</smiles> is A hydrochloride salt resulting from the reaction of equimolar amounts of gevotroline and hydrogen chloride. It has the role of dopamine receptor D2 antagonist. It has the role of antipsychotic agent. It is also related to or classified as hydrochloride.
The molecule <smiles>O[C@H](C1=CC(O)=C(O)C=C1)CNC.O[C@H]([C@@H](O)C(O)=O)C(O)=O</smiles> is epinephrine Bitartrate is the bitartrate salt form of epinephrine, a direct-acting sympathomimetic amine with bronchodilator and vasoconstricting activity. It is also related to or classified as benzenediols.
The molecule <smiles>C=1C(C(=NC(C1Cl)=O)Cl)=O</smiles> is A pyridone that is pyridine-2,5-dione which is substituted at positions 3 and 6 by chloro groups. It is a metabolite of the agrochemical, chlorpyrifos. It is also related to or classified as pyridone, chloropyridine.
The molecule <smiles>CC1=NN(C(=C1C(=O)NC2=CC=CC=C2C(C)CC(C)C)F)C</smiles> is an aromatic amide obtained by formal condensation of the carboxy group of 5-fluoro-1,3-dimethylpyrazole-4-carboxylic acid with the amino group of 2-(4-methylpentan-2-yl)aniline. It is an aromatic amide, an organofluorine compound and a member of pyrazoles.
The molecule <smiles>C1SC2=CC=CC=C2C2=C1C1=C(N2)C=CC=C1</smiles> is an organic heterotetracyclic compound that is 1H-indole which is ortho-fused to a 2H-1-benzothiopyran group at positions 2-3. It is an inhibitor of 15-lipoxygenase that limits atherosclerotic lesion development in rabbits. It has the role of ferroptosis inhibitor. It has the role of antiatherogenic agent. It has the role of EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor. It is also related to or classified as organonitrogen heterocyclic compound, organosulfur heterocyclic compound, organic heterotetracyclic compound.
The molecule <smiles>CCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CC[C@@H](C(C)C)O)C)C</smiles> is a sterol ester that is the 3-hexanoyl derivative of (24S)-24-hydroxycholesterol. It is a (24S)-24-hydroxycholesterol ester and a hexanoate ester.
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)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CCC[N+](C)(C)C)O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 4-trimethylammoniobutanoic acid. It is an acyl-CoA and a quaternary ammonium ion. It derives from a coenzyme A and a 4-(trimethylammonio)butanoic acid. It is a conjugate acid of a gamma-butyrobetainyl-CoA(3-).
The molecule <smiles>O(C1N(C(=O)C(O)C(C1C2=CC=CC=C2)C3=CC=CC=C3)C)C</smiles> is A member of the class of piperidones that is 1-methylpiperidin-2-one in which a hydrogen at positions 3,4,5 and 6 has been replaced by hydroxy, phenyl, phenyl and methoxy groups, respectively. 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 delta-lactam . It is also related to or classified as piperidones.
The molecule <smiles>COC(=O)NC1=NC2=C(N1)C=C(C=C2)SCCCO</smiles> is a member of the class of benzimidazoles that is albendazole in which one of the terminal methyl hydrogens on the propyl group has been replaced by a hydroxy group. It has a role as a drug metabolite. It is a member of benzimidazoles, a carbamate ester, an aryl sulfide and a primary alcohol. It derives from an albendazole.
The molecule <smiles>OC(Cc1c[nH]c2ccccc12)C(O)=O</smiles> is A hydroxy monocarboxylic acid that is lactic acid substituted by a 1H-indol-3-yl group at position 3. It is a metabolite of tryptophan. It has the role of human metabolite. Its functional parent is rac-lactic acid. It is a conjugate acid of 3-(indol-3-yl)lactate. It is also related to or classified as indol-3-yl carboxylic acid, hydroxy monocarboxylic acid.
The molecule <smiles>C=1C(C(=NC(C1O)=O)Cl)=O</smiles> is A monochloropyridine that is 2,5-dioxo-2,5-dihydropyridine which is substituted at positions 3 and 6 by a hydroxy group and a chlorine, respectively. It is a conjugate acid of 6-chloro-2,5-dioxo-2,5-dihydropyridin-3-olate. It is also related to or classified as enol .   It is also related to or classified as monochloropyridine . It is also related to or classified as monohydroxypyridine, pyridone.
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=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F</smiles> is N-[[(3R,9R,10S)-16-(benzenesulfonamido)-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]-4,4,4-trifluoro-N-methylbutanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O(C1C(O)C(O)C(OC1OC=2C=C3OC(CC(=O)C3=C(O)C2)C4=CC=C(O)C=C4)COC5OC(C(O)C(O)C5O)C)C6OC(C(O)C(O)C6O)C</smiles> is Naringin 6''-rhamnoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>N[C@@H](Cc1ccc(O)cc1)C(N)=O</smiles> is an amino acid amide that is L-tyrosine in which the carboxy OH group is replaced by NH2. It is also related to or classified as amino acid amide, L-tyrosine derivative.
The molecule <smiles>O1CC=2C(C(C=3C1=CC=CC3)=C(CCNC)[H])=CC=CC2</smiles> is A dibenzooxepine resulting from the demethylation of the antidepressant doxepin. It is the active metabolite of doxepin. It has the role of antidepressant. It has the role of drug metabolite. It is also related to or classified as cyclic ether, dibenzooxepine, secondary amino compound.
The molecule <smiles>C=1C(C(=NC(C1[O-])=O)Cl)=O</smiles> is an enolate anion resulting from the deprotonation of the hydroxy group of 6-chloro-3-hydroxypyridine-2,5-dione. The major species at pH 7.3. It is also related to or classified as enolate .
The molecule <smiles>CC(C)CCCCCCCCCC(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 an 3-hydroxy fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 3-hydroxyisopentadecanoyl-CoA; the major species at pH 7.3. It is a 3-hydroxy fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a 3-hydroxyisopentadecanoyl-CoA.
The molecule <smiles>N[C@@H](Cc1nc[nH]c1I)C(O)=O</smiles> is an iodoamino acid that is L-histidine derivative in which the imidazole ring is substituted by iodine at position 5. It is also related to or classified as iodoamino acid, non-proteinogenic L-alpha-amino acid, L-histidine derivative.
The molecule <smiles>C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCCC3)O[C@@H]1CN(C)C(=O)C4=CC=C(C=C4)F)[C@@H](C)CO</smiles> is N-[[(4R,5S)-8-(1-cyclohexenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-4-fluoro-N-methylbenzamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>O=CC1=C(O)C=CC(=C1/C=C/CCCCC)OC</smiles> is Eutyscoparol C. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>CCC1=NC=C(C)N=C1</smiles> is A member of the class of pyrazines that is pyrazine with an ethyl group at position 2 and a methyl group at position 5 or vice versa. Found in tea, soybean paste, chocolate and sesame seed oil. It has the role of flavouring agent. It has the role of Maillard reaction product. It is also related to or classified as volatile organic compound, pyrazines.