mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@@H](C(=O)[O-])[NH3+])OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a phosphatidylserine 38:5 that is the conjugate base of 1-oleoyl-2-arachidonoyl-sn-glycero-3-phospho-L-serine, in which the carboxy and phosphate groups are anionic and the amino group is cationic. It is a phosphatidylserine 38:5(1-) and a 1-acyl-2-arachidonoyl-sn-glycero-3-phosphoserine(1-). It is a conjugate base of a 1-oleoyl-2-arachidonoyl-sn-glycero-3-phospho-L-serine.
The molecule <smiles>F[Fe--](F)(F)F</smiles> is tetrafluoroferrate(2-). It is also related to or classified as iron coordination entity, perfluorometallate anion.
The molecule <smiles>C=1(C(=C(C(=C(C1C)O)C(=O)[O-])CO)C)O</smiles> is major microspecies at pH 7.3. It is also related to or classified as dihydroxybenzoate .
The molecule <smiles>[O-][n+]1ccccc1</smiles> is the pyridine N-oxide derived from the parent pyridine. It is a drug metabolite of the antihypertensive agent pinacidil. It has the role of drug metabolite. It is also related to or classified as pyridine N-oxides.
The molecule <smiles>CC(CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)CCOP(=O)([O-])OP(=O)([O-])OC1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)O)NC(=O)C)O)NC(=O)C</smiles> is the dolichyl diphosphooligosaccharide(2-) species that is the dianion formed by loss of protons from the diphospho linkage in alpha-D-Glc-(1->3)-alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol); major microspecies at pH 7.3. It is a conjugate base of an alpha-D-Glc-(1->3)-alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol).
The molecule <smiles>O(P(OP(OC[C@H]([C@H](C(CO)=O)O)O)(=O)[O-])(=O)[O-])C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)N2C(N=C(C=C2)N)=O</smiles> is A nucleotide-sugar oxoanion arising from deprotonation of the free diphosphate OH groups of CDP-D-ribulose. Major microspecies at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>O=C1C=CC=2[C@]34O[C@@]5(OC(C)(C)[C@H]([C@H]5O)C)[C@@H](C)[C@H]([C@@]3(C)C=CC2[C@]1(CCC(=O)C)C)CC4</smiles> is Blazeispirol Z. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)C(=O)O</smiles> is a D-ribonucleotide having nicotinic acid as the nucleobase. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a nicotinate D-ribonucleotide(2-).
The molecule <smiles>O=C([O-])[C@@H]([N+]#[C-])CC=1C=CC(=CC1)O</smiles> is (2S)-3-(4-hydroxyphenyl)-2-isocyanopropanoate. Its functional parent is L-tyrosine. It is also related to or classified as organic molecular entity.
The molecule <smiles>CC/C=C\CCOC(OC)=O</smiles> is A carbonate ester that is dimethyl carbonate in which one of the methyl groups has been replaced by a (Z)-hex-3-en-1-yl group. It has a floral scent and is used in the production of fruit or vegetable-like flavour additives. It has the role of flavouring agent. Its functional parent is (Z)-hex-3-en-1-ol. It is also related to or classified as carbonate ester, olefinic compound.
The molecule <smiles>C1[C@H]([C@@H]([C@H](C1=O)C/C=C\\CCCC(=O)O)/C=C/[C@H](CCCCCO)O)O</smiles> is a prostaglandin E derivative that is prostaglandin E2 in which one of the methyl hydrogens at position 20 has been replaced by a hydroxy group. It is a prostaglandins E, a secondary allylic alcohol, a primary alcohol and a triol. It derives from a prostaglandin E2. It is a conjugate acid of a 20-hydroxyprostaglandin E2(1-).
The molecule <smiles>O[As]([O-])([O-])=O</smiles> is an arsenate ion resulting from the removal of two protons from arsenic acid. It is a conjugate acid of arsenate(3-). It is also related to or classified as arsenate ion.
The molecule <smiles>CC(C)CC(N)C(O)=O.NC(Cc1ccccc1)C(O)=O.NC(Cc1ccc(O)cc1)C(O)=O.NC(Cc1c[nH]c2ccccc12)C(O)=O</smiles> is Amino acid(Tyr-, Trp-, Phe-, Leu-). It is also related to or classified as organic molecular entity.
The molecule <smiles>[H][C@]12CCC[C@@H](C)[C@]1(C)[C@H]1[C@@H](CC2)C1(C)C</smiles> is aristolane. It is also related to or classified as sesquiterpene . It is also related to or classified as terpenoid fundamental parent.
The molecule <smiles>[Ru]</smiles> is ruthenium atom. It is also related to or classified as iron group element atom, platinum group metal atom.
The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@]2(C[C@@H](C1)O)[H])[H])(CC[C@@]4([C@@H]([C@H]([C@@H](CC(C)C)O)O)C)[H])[H])C)[H])C</smiles> is 6-deoxo-28-nortyphasterol. It is also related to or classified as a C27-steroid . It is also related to or classified as phytosteroid, 3alpha-sterol, 22-hydroxy steroid, 23-hydroxy steroid.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCC2CC2CCCCCCCCCCCCCCCCCCCC)O)C(=O)[O-]</smiles> is a C82 alpha-mycolate having a C56 meromycolic chain with two cis cyclopropyl functions and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has a role as a bacterial metabolite. It is an an alpha-mycolate and a hydroxy fatty acid anion. It is a conjugate base of a (2R)-2-[(1R)-1-hydroxy-20-{2-[10-(2-icosylcyclopropyl)decyl]cyclopropyl}icosyl]hexacosanoic acid.
The molecule <smiles>O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(O)=O)N1C(=O)CC(=O)NC1=O</smiles> is A pyrimidine ribonucleoside 5'-monophosphate that is the 6-oxo derivative of UMP. Its functional parent is barbituric acid. Its functional parent is uridine 5'-monophosphate. It is also related to or classified as pyrimidine ribonucleoside 5'-monophosphate.
The molecule <smiles>[H][C@@]12CC[C@@]3([C@@H](C)CC[C@H]3C)C1=C[C@@]1(C)CCC(C)(C)[C@@]21[H]</smiles> is A spirocyclic diterpene with formula C20H32 which is produced by a diterpene cyclase gene expressed in an engineered Streptomyces host.  It is also related to or classified as diterpene . It is also related to or classified as spiro compound, polycyclic olefin.
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(CCCCCCCCCCC/C=C\CCCC)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is an octadecenoyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of an octadecenoyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the carboxy group of (13Z)-octadecenoic acid. It is also related to or classified as octadecenoyl-CoA(4-) .
The molecule <smiles>S([C@H]1C(=O)[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)C(=C[C@@H]3C=C(C)CCCC(C1)=O)C)CC(C)C)C</smiles> is Aspochalasin V. It has the role of fungal metabolite. It is also related to or classified as cytochalasin.
The molecule <smiles>C(CCCCCCC)/C=C/C=O</smiles> is A 2-undecenal in which the C=C bond has E configuration. It is also related to or classified as 2-undecenal .
The molecule <smiles>O([C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)C)N)O)NC(C)=O)[C@@H]2[C@@H]([C@H]([C@H](O[C@@H]2C(O)=O)O[C@@H]3[C@H]([C@H](O[C@@H]([C@@H]3O)C(O)=O)OCCSSCCO[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)C(O)=O)O)O[C@@H]5[C@@H]([C@H]([C@H]([C@H](O5)C(O)=O)O[C@@H]6[C@@H]([C@H]([C@H]([C@H](O6)C)N)O)NC(C)=O)O)O)O)O)O)O</smiles> is an oligosaccharide derivative consisting of two 2-acetamido-4-amino-2,4-dideoxy-alpha-D-fucosyl-(1->4)-alpha-D-galacturonosyl-(1->3)-alpha-D-galacturonosyloxy trisaccharide units linked via a dithiodiethyl divalent group. One of a panel of synthetic oligosaccharide derivatives designed to reveal a critical role of the rare aminosugar 2-acetamido-4-amino-2,4-dideoxy-D-fucose (2-acetamido-4-amino-2,4,6-trideoxy-D-galactose; D-AAT) for serotype 1 immune recognition (PMID:29632881). It is also related to or classified as organic disulfide . It is also related to or classified as oligosaccharide derivative.
The molecule <smiles>COCC(=O)O</smiles> is a monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is replaced by a methoxy group. It has a role as a human xenobiotic metabolite, an apoptosis inducer, a mutagen and an antineoplastic agent. It is a monocarboxylic acid and an ether. It derives from an acetic acid. It is a conjugate acid of a methoxyacetate.
The molecule <smiles>[15OH2]</smiles> is the radioactive isotope of oxygen with relative atomic mass 15.003065. The longest-lived oxygen radionuclide with half-life of 122.2 s.
The molecule <smiles>CCCCCC\C=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</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of trans-dec-3-enoic acid. Its functional parent is trans-dec-3-enoic acid. It is a conjugate acid of trans-dec-3-enoyl-CoA(4-).  It is also related to or classified as trans-3-enoyl-CoA . It is also related to or classified as monounsaturated fatty acyl-CoA, medium-chain fatty acyl-CoA.
The molecule <smiles>CC[NH+](CC)CCNc1ccc(CO)c2sc3ccccc3c(=O)c12</smiles> is an ammonium ion resulting from the protonation of the tertiary amino group of lycanthone. It is a conjugate acid of hycanthone. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>Cl.C1CCN(CC1)C1(CCCCC1)C1=CC2=C(S1)C=CC=C2</smiles> is A hydrochloride salt obtained by reaction of 1-[1-(1-benzothiophen-2-yl)cyclohexyl]piperidine with one equivalent of hydrochloric acid. It has the role of geroprotector. It has the role of dopamine uptake inhibitor. It is also related to or classified as hydrochloride.
The molecule <smiles>C[C@@H]1[C@]23C[C@H]([C@@]14[C@@]5([C@H]2N(CC5)CC=C3)C6=CC=CC=C6N4)C(=O)OC</smiles> is a monoterpenoid indole alkaloid with formula C21H24N2O2, isolated from several plant species. It has a role as a plant metabolite. It is a monoterpenoid indole alkaloid, a tertiary amino compound, a methyl ester and an organic heteropentacyclic compound.
The molecule <smiles>CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O</smiles> is l-Phenylalaninamide substituted at the amide nitrogen by a 1-(dihydroxyboranyl)-3-methylbutyl group and at N(alpha) by a pyrazin-2-ylcarbonyl group. It is a dipeptidyl boronic acid that reversibly inhibits the 26S proteasome. It has the role of antineoplastic agent. It has the role of antiprotozoal drug. It has the role of protease inhibitor. It has the role of proteasome inhibitor. Its functional parent is boronic acid. It is also related to or classified as amino acid amide, pyrazines, L-phenylalanine derivative.
The molecule <smiles>[C@@]12([C@]3([C@@H](CC(C[C@]1([C@@H](CC2)C)O)(C)C)C3)C)[H]</smiles> is A tricyclic sesquiterpene with formula C15H26O, that is isolated from Streptomyces violaceusniger, S. malaysiensis and Leptographium lundbergii. It has the role of fungal metabolite. It has the role of bacterial metabolite.  It is also related to or classified as tertiary alcohol . It is also related to or classified as sesquiterpenoid, carbotricyclic compound.
The molecule <smiles>O=C1C2=C(O)C=3C4=C(O)C(=C(C)C=C4[C@H](OC5OC(C(O)C(C5O)O)C)[C@H](C3C=C2C(=O)C6=C1C=C(OC7OCC(O)C(C7O)O)C=C6O)O)C(=O)NCC(=O)O</smiles> is Pradimicin-T2. It is also related to or classified as quinone . It is also related to or classified as tetracenes.
The molecule <smiles>N1(N=C(C=C1C(NC=2C(=CC(=CC2C(=O)NC)Cl)Cl)=O)Br)C=3N=CC(=CC3Cl)Cl</smiles> is A member of the class of pyrazoles that is 1H-pyrazole substituted by 3,5-dichloropyridin-2-yl, bromo, and [2,4-dichloro-6-(methylcarbamoyl)phenyl]aminoacyl groups at positions 1, 3, and 5, respectively. It is an insecticide developed by Shenyang Research Institute of Chemical Industry. It has the role of insecticide. It has the role of agrochemical. It has the role of ryanodine receptor modulator. It is also related to or classified as secondary carboxamide . It is also related to or classified as dichlorobenzene .  It is also related to or classified as organobromine compound . It is also related to or classified as pyrazoles, chloropyridine, aromatic amide.
The molecule <smiles>C[C@@]1(CSC(=N1)C(C)(C)[C@@H]([C@@H]2CSC([N-]2)[C@H]3CSC(=N3)C4=CC=CC=C4O)O)C(=O)O.[Fe]</smiles> is an iron coordination entity consisting of iron(III) coordinated as a 1:1 complex by three nitrogen electron pairs and three negatively charged oxygen atoms of yersiniabactin with a distorted octahedral coordination. It has a role as a bacterial metabolite and a virulence factor. It contains an iron(3+) and a yersiniabactin(1-).
The molecule <smiles>CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CCCCCCCCCCC</smiles> is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) in which the phosphatidyl acyl groups at postions 1 and 2 are specified as heptadecanoyl and lauroyl respectively. It is a conjugate base of a 1-heptadecanoyl-2-lauroyl-sn-glycero-3-phosphate.
The molecule <smiles>[H]C(=C([H])C([H])=C1Sc2ccccc2N1CC)C([H])=C([H])c1sc2ccccc2[n+]1CC</smiles> is A cationic C3-cyanine dye with 3-ethylbenzothiazol-2-yl groups at both ends. It has the role of anthelminthic drug. It has the role of fluorochrome. It is also related to or classified as benzothiazoles, benzothiazolium ion.
The molecule <smiles>C(CCC)C/C=C\C/C=C\C[C@H]1[C@@H](C/C=C\CCCC([O-])=O)O1</smiles> is an 8,9-EET(1-) that is the conjugate base of (8R,9S)-EET, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as 8,9-EET(1-) .
The molecule <smiles>CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=O)/C)/C</smiles> is an apo carotenoid C25 terpenoid compound arising from oxidative degradation of the beta,beta-carotene skeleton at the 12'-position. It is an enal and an apo carotenoid C25 terpenoid.
The molecule <smiles>NCCCC(=O)NC(Cc1c[nH]cn1)C(O)=O</smiles> is A histidine derivative that is histidine in which one of the hydrogens attached to the alpha-amino group has been replaced by a 4-aminobutanoyl group. It has the role of metabolite. Its functional parent is gamma-aminobutyric acid. It is also related to or classified as histidine derivative, imidazoles, N-acyl-amino acid.
The molecule <smiles>C1[C@]2([C@]3([C@@](/C(/C(CC3)=O)=C/C=C(\O)/C(=O)[O-])(CC[C@@]2(C(=O)C1)C)[H])[H])[H]</smiles> is A steroid acid anion that is the conjugate base of (2Z,10Z)-3-hydroxy-5,17-dioxo-4,5-secoestra-2,10-diene-3-oic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. A meta-cleavage  metabolite in the estrogen degradation pathway. It has the role of bacterial metabolite. It is also related to or classified as steroid acid anion.
The molecule <smiles>C=CCCCCCC(CCC)C</smiles> is an alkene that is undec-1-ene carrying a methyl substituent at position 8. It is also related to or classified as alkene .
The molecule <smiles>CC[C@H]1CC2=CC(=C3C(=C2C(=O)C1)C(=O)C4=C(C3=O)C(=CC=C4)OC)O</smiles> is a carbopolycyclic compound that is 3,4-dihydrotetraphene-1,7,12(2H)-trione substituted by hydroxy groups at positions 6 and 8 and an ethyl group at position 3 (the S stereoisomer). It is isolated from the culture broth of Nocardia brasiliensis and exhibits antibacterial activity against Gram-positive bacteria. It is also active against the multiple drug-resistant P388/ADR tumour cells. It has a role as a metabolite, an antibacterial agent, an antimicrobial agent and an antineoplastic agent. It is a carbopolycyclic compound, a member of phenols, an aromatic ether and a member of p-quinones.
The molecule <smiles>O=C1O[C@H](CC(=O)O[C@@H](CC(=O)O[C@H](CC(=O)O[C@H](C)CC=2C(C(O[C@@H](CC(O[C@@H](CC=3C1=C(O)C=C(O)C3)C)=O)C)=O)=C(O)C=C(O)C2)C)C)C</smiles> is Talapolyester F. Its functional parent is pentacarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>[C@]12(CCC(C=C1C(CCC[C@H]2C)(C)C)=C)[H]</smiles> is (6R,7S)-2,2,6-trimethyl-10-methylenebicyclo[5.4.0]undec-1(11)-ene.  It is also related to or classified as sesquiterpene . It is also related to or classified as volatile organic compound, carbobicyclic compound.
The molecule <smiles>CCCC[C@H](C)[C@@H]1CC(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)O1</smiles> is A cyclodepsipeptide with formula C27H41N3O5. It was originally isolated from the fungus Beauveria sp. FO-6979 during a screening program for inhibitors of lipid droplet accumulation in murine macrophages. It is an inhibitor of acyl-CoA: cholesterol acyltransferase (ACAT) and effective at reducing atherogenic lesions of the artery and heart in mouse models. It has the role of antiatherosclerotic agent. It has the role of geroprotector. It has the role of antiatherogenic agent. It has the role of EC 2.3.1.26 (sterol O-acyltransferase) inhibitor. It has the role of fungal metabolite. It is also related to or classified as cyclodepsipeptide . It is also related to or classified as macrocycle .
The molecule <smiles>C=1(C=CC(=CC1)[N+]([O-])=O)COP(CCCCCC(O)=O)(=O)O</smiles> is A C-nitro compound that is 6-phosphonohexanoic acid in which the phosphono function is esterified with (4-nitrophenyl)methanol; a phosphonate transition state analogue with affinity for catalytic antibody 7B9. It is also related to or classified as carboxylic acid . It is also related to or classified as C-nitro compound, phosphonic ester.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O[C@H]8[C@H]([C@@H]([C@@H]([C@@H](O8)C)O)O)O)O[C@H]9[C@H]([C@@H]([C@@H]([C@@H](O9)C)O)O)O)NC(=O)C)O)O[C@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)C)O)O)O)NC(=O)C)O)CO)O)NC(=O)C)O)O)O</smiles> is a branched amino heptasaccharide consisting of three repeating units of beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc joined by (1->3)-linkages with an alpha-L-fucosyl residue attached at the 2-position of the galactose residue at the non-reducing end. It has a role as an epitope. It is a glucosamine oligosaccharide and an amino decasaccharide.
The molecule <smiles>O=c1cccco1</smiles> is the simplest member of the class of 2-pyranones that is 2H-pyran with an oxo substituent at position 2. It is also related to or classified as 2-pyranones.
The molecule <smiles>O([C@H](COC(CCCCCCC/C=C\CCCCCCC)=O)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)C(=O)CCCCCCC/C=C\CCCCCCCC</smiles> is A triacyl-sn-glycerol in which the acyl groups at positions 1, 2 and 3 are specified as (9Z)-heptadecenoyl, oleoyl and linoleoyl respectively. It has the role of human blood serum metabolite. It is also related to or classified as 1,2-diacyl-3-linoleoylglycerol . It is also related to or classified as triacyl-sn-glycerol . It is also related to or classified as triacylglycerol 53:4 . It is also related to or classified as linoleoyl containing 1,2,3-triacyl-sn-glycerol .
The molecule <smiles>[H][C@@]12CCCC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])CC2)[C@H](C)CCC(O)=O</smiles> is 5beta-cholanic acid. It is also related to or classified as cholanic acid . It is also related to or classified as 5beta-cholanic acids.
The molecule <smiles>C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O)O)N=CN(C2=N)[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)([O-])[O-])O)O</smiles> is a 1-(5-phospho-D-ribosyl)-ATP(6-) in which the 5-phospho-D-ribosyl residue has beta-configuration at the anomeric centre. It is a conjugate base of a 1-(5-phospho-beta-D-ribosyl)-ATP.
The molecule <smiles>Clc1ccc2c(CCc3cccnc3C2=C2CCNCC2)c1</smiles> is loratadine in which the ethoxycarbonyl group attached to the piperidine ring is replaced by hydrogen. The major metabolite of loratidine, desloratadine is an  antihistamine which is used for the symptomatic relief of allergic conditions including rhinitis and chronic urticaria. It does not readily enter the central nervous system, so does not cause drowsiness. It has the role of H1-receptor antagonist. It has the role of cholinergic antagonist. It has the role of drug metabolite. It has the role of anti-allergic agent. It is also related to or classified as benzocycloheptapyridine.
The molecule <smiles>C1=C(N=C2C(=N1)C=C(C=C2)Cl)OC3=CC=C(C=C3)O[C@H](C(O)=O)C</smiles> is A 2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoic acid that has S configuration. It is the (inactive) enantiomer of the herbicide quizalofop-P. It is also related to or classified as 2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoic acid .
The molecule <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(Br)c(=O)[nH]c1=O</smiles> is A uridine having a bromo substituent at the 5-position. It has the role of mutagen. It is also related to or classified as uridines.
The molecule <smiles>OCC(COCC[C@@H](C(=O)[O-])[NH3+])[NH3+]</smiles> is if you can find information about the stereoconfiguration of the second amino group, you are very welcome to add it. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>C1C(C=CC=C1C(=O)O)N</smiles> is an alpha,beta-unsaturated monocarboxylic acid that is cyclohexa-1,3-diene-1-carboxylic acid carrying an amino group at position 5. It is a gamma-amino acid and an alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>CC1=CC(=O)N(C(=C1)CC(C)CC(C)(C)C)O</smiles> is a cyclic hydroxamic acid that consists of 1-hydroxypyridin-2-one bearing methyl and 2,4,4-trimethylpentyl substtituents at positions 4 and 6 respectively. It has a role as an antiseborrheic. It is a cyclic hydroxamic acid, a pyridone and a hydroxypyridone antifungal drug.
The molecule <smiles>ON(CC(O)=O)C=O</smiles> is A monocarboxylic acid that is N-hydroxyglycine in which the hydrogen attached to the nitrogen is replaced by a formyl group. It was originally isolated from cultures of Penicillium frequentans. It has the role of antimicrobial agent. It has the role of antineoplastic agent. It has the role of teratogenic agent. It has the role of Penicillium metabolite. It is also related to or classified as aldehyde .  It is also related to or classified as N-hydroxy-alpha-amino-acid . It is also related to or classified as monocarboxylic acid.
The molecule <smiles>C(CCCCCC)O</smiles> is A primary alcohol that is heptane substituted by a hydroxy group at position 1. It has been isolated from Capillipedium parviflorum. It has the role of flavouring agent. It has the role of fragrance. It has the role of gap junctional intercellular communication inhibitor. 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 heptanol.
The molecule <smiles>[H]</smiles> is hydrogen atom. It has the role of macronutrient.  It is also related to or classified as nonmetal atom . It is also related to or classified as inorganic molecular entity, s-block element atom.
The molecule <smiles>O=C(NC1=CC=C(O)C=C1)C[C@H]2C3=NN=C(C)N3C4=C(C(C)=C(C)S4)C(C5=CC=C(Cl)C=C5)=N2</smiles> is birabresib (OTX-015) is a potent bromodomain (BRD2/3/4) inhibitor. It is also related to or classified as organic molecular entity.