mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO</smiles> is a thiamine. It has a role as a water-soluble vitamin, a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a conjugate base of a thiamine(2+).
The molecule <smiles>O=C1[C@]2([C@](OCC1)(C=C[C@@H]3[C@@H]2C(=O)C[C@H](C)C3)C)C</smiles> is Isoversiol E. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
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=C(C=C3)Cl)[C@H](C)CO)C)CN(C)C</smiles> is 4-chloro-N-[(3R,9S,10S)-9-[(dimethylamino)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]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O[C@H]1C[C@@H](O[C@@H]1COP([O-])([O-])=O)n1ccc(=O)[nH]c1=O</smiles> is A 2'-deoxyribonucleoside 5'-monophosphate(2-) obtained by deprotonation of the phosphate OH groups of 2'-deoxyuridine 5'-monophosphate (dUMP); major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as pyrimidine 2'-deoxyribonucleoside 5'-phosphate(2-) . It is also related to or classified as 2'-deoxynucleoside 5'-monophosphate(2-) .
The molecule <smiles>CCCCCC[C@@H]([C@@H](C)O)N1C=NC2=C(N=CN=C21)N</smiles> is eHNA of absolute configuration 2R,3S. Selective inhibitor of cGMP-stimulated phosphodiesterase (PDE2) (IC50 = 0.8 - 4 mM). Also a potent inhibitor of adenosine deaminase. It has a role as an EC 3.5.4.4 (adenosine deaminase) inhibitor and an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor. It is a conjugate base of a (2R,3S)-EHNA(1+). It is an enantiomer of a (2S,3R)-EHNA.
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=C(C=C3)C)[C@H](C)CO)C)CNC</smiles> is N-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CC=C(C2=C1C(C=C(C2=O)O)=O)O</smiles> is A hydroxyquinone that is the 2,8-dihydroxy derivative of 1,4-naphthoquinone. It is a conjugate acid of 8-hydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-olate. It is also related to or classified as hydroxy-1,4-naphthoquinone.
The molecule <smiles>C1=CC=C2C(=C1)C(=C(N2)C3=C(NC4=C3C=CC(=C4)Br)O)N=O</smiles> is a member of the class of biindoles that is indirubin substituted at position 6 by a bromo group and in which the keto group at position 3' has undergone condensation with hydroxylamine to form the corresponding oxime. It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor and an EC 2.7.11.26 (tau-protein kinase) inhibitor. It is a ketoxime, an organobromine compound, a member of oxindoles and a biindole.
The molecule <smiles>C1=C(N=C[N-]1)C[C@H](C(=O)[O-])N</smiles> is the D-enantiomer of histidinate(2-). It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a D-histidinate(1-). It is an enantiomer of a L-histidinate(2-).
The molecule <smiles>O=C1[C@]2([C@](OCC1)(C=C[C@@]3([C@@H]2[C@@H](O)C[C@@H](C3)C)O)C)C</smiles> is Isoversiol D. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>[O]</smiles> is oxygen 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 chalcogen .
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2[C@@H]([C@@H]([C@H](C(O2)O)NC(=O)C)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O</smiles> is a branched amino tetrasaccharide consisting of a beta-D-galactose residue (1->3)-linked to the reducing-end GalNAc residue of a linear chain of beta-D-galactose, N-acetyl-beta-D-glucosamine and N-acetyl-D-galactosamine residues linked (1->4) and (1->6) respectively. It has a role as an epitope. It is an amino tetrasaccharide, a glucosamine oligosaccharide and a galactosamine oligosaccharide.
The molecule <smiles>O=C(O)C[C@@H](OC)CCCCCCCCCCCCCCCCCCCCC</smiles> is 3-Methoxytetracosanoic acid. It is also related to or classified as very long-chain fatty acid .
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)C(=O)CC3=CC=CC=C3</smiles> is N-[[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-2-phenylacetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>NC(=O)CN(CC([O-])=O)CC([O-])=O</smiles> is 2,2'-[(2-amino-2-oxoethyl)imino]diacetate(2-). It is a conjugate acid of 2,2'-[(2-azanidyl-2-oxoethyl)imino]diacetate(3-). It is also related to or classified as dicarboxylic acid dianion . It is also related to or classified as ADA.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O)CO[C@@]2(C[C@@H]([C@H]([C@@H](O2)[C@@H]([C@@H](CO)O)O)NC(=O)CO)O)C(=O)O)O)O</smiles> is alpha-Neup5Gc-(2->6)-D-GalpNAc in which the anomeric configuration at the reducing end is alpha. It has a role as an epitope.
The molecule <smiles>C[n+]1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c12</smiles> is A positively charged methylguanosine in which a single methyl substituent is located at position 7. It has the role of metabolite. It is also related to or classified as methylguanosine, organic cation.
The molecule <smiles>O(C1=CC(O)=C(C=C1)C(=O)C(O)=O)C</smiles> is 2-(2-hydroxy-4-methoxyphenyl)-2-oxoacetic acid. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>C1[C@@H]([C@@H]([C@H](C(O1)O)OP(=O)(O)O[C@@H]2[C@H](O[C@@]([C@H]2O)(CO)O)CO)O)O</smiles> is a member of the class of agrocinopines that consists of beta-D-fructose and L-arabinose units joined via a phosphodiester linkage between position 4 of fructose and position 2 of arabinose. It has a role as a plant metabolite. It derives from a beta-D-fructofuranose and a L-arabinopyranose.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)C(O)O[C@@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is an amino disaccharide consisting of and alpha-L-fucose residue and a 2-acetamido-2-deoxy-D-glucopyranose residue joined in sequence by a (1->4) glycosidic bond. Its functional parent is alpha-L-fucose. Its functional parent is N-acetyl-D-glucosamine. It is also related to or classified as acetamides, amino disaccharide.
The molecule <smiles>N[C@@H](Cc1ccc(cc1)N(CCCl)CCCl)C(O)=O</smiles> is A phenylalanine derivative comprising L-phenylalanine having [bis(2-chloroethyl)amino group at the 4-position on the phenyl ring. It has the role of alkylating agent. It has the role of antineoplastic agent. It has the role of immunosuppressive agent. It has the role of carcinogenic agent. It has the role of drug allergen. It is also related to or classified as organochlorine compound . It is also related to or classified as nitrogen mustard, non-proteinogenic L-alpha-amino acid, L-phenylalanine derivative.
The molecule <smiles>CCCCCCCCCCCCCCC(C)O</smiles> is A secondary fatty alcohol that is hexadecane substituted by a hydroxy group at position 2. It has the role of antibacterial agent. It has the role of apoptosis inducer. It has the role of animal metabolite. It has the role of marine metabolite. It has the role of bacterial xenobiotic metabolite. It is also related to or classified as secondary fatty alcohol . It is also related to or classified as hexadecanol.
The molecule <smiles>C(CC/C=C\\CC1C(O1)C/C=C\\C/C=C\\CCCC(=O)[O-])CCO</smiles> is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 20-hydroxy-11,12-epoxy-(5Z,8Z,14Z)-eicosatrienoic acid arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is an omega-hydroxy fatty acid anion, a hydroxy fatty acid anion, an icosanoid anion and a polyunsaturated fatty acid anion. It derives from an 11,12-EET(1-). It is a conjugate base of an 11,12-epoxy-20-hydroxy-(5Z,8Z,14Z)-icosatrienoic acid.
The molecule <smiles>O=C1[C@]2([C@](OCC1)(C=CC=3[C@@H]2[C@@H](O)C(O)[C@@H](C3)C)C)C</smiles> is Isoversiol C. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)C</smiles> is N-[(3R,9S,10S)-9-[(dimethylamino)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]cyclohexanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H]1C[C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)NC(=O)C)O)CO)O)O</smiles> is an amino trisaccharide that is 2-acetamido-2-deoxy-beta-D-glucopyranose in which the hydroxy groups at positions 3 and 4 have been converted to the corresponding beta-D-galactopyranosyl and 4,6-dideoxy-alpha-L-xylo-hexopyranosyl derivatives, respectively. It is a member of acetamides and an amino trisaccharide. It derives from a beta-D-Galp-(1->3)-beta-D-GlcpNAc.
The molecule <smiles>Oc1ccccc1-c1nc(-c2ccccc2O)n(n1)-c1ccccc1</smiles> is A member of the class of  triazoles that is 1-phenyl-1H-1,2,4-triazole substituted by 2-hydroxyphenyl groups at positions 3 and 5. It is also related to or classified as phenols . It is also related to or classified as triazoles.
The molecule <smiles>O[C@H]1[C@@H](O[C@@H]([C@H]1O)CO)N2C(O)=C(N=C2)C(N)=O</smiles> is Mizoribine. It has the role of anticoronaviral agent. It is also related to or classified as imidazoles.
The molecule <smiles>O=CC1=C(OC)C(=C(O)C=C1C=O)C</smiles> is Quadrilineatin. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>CN1CC(=O)NC1=O</smiles> is a imidazolidine-2,4-dione that is the N-methyl-derivative of hydantoin. It has a role as a bacterial metabolite. It derives from a hydantoin.
The molecule <smiles>O=C1[C@]2([C@](OCC1)(C=CC=3[C@@H]2[C@@H](O)C[C@@H](C3)C)C)C</smiles> is Isoversiol B. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CC(N)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 aminobutanoyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-aminobutanoic acid. Its functional parent is butyryl-CoA. Its functional parent is 3-aminobutanoic acid. It is a conjugate acid of 3-aminobutyryl-CoA(3-). It is also related to or classified as aminobutanoyl-CoA.
The molecule <smiles>CC1=CC(=CC(=C1C[C@@H]2CC(=O)OC2(C)C)C)O</smiles> is a sesquiterpene lactone that is butan-4-olide substituted by geminal methyl groups at position 5 and a 4-hydroxy-2,6-dimethylbenzyl group at position 4. Isolated from Solanum lyratum, it exhibits cytotoxicity against human cancer cell lines. It has a role as a metabolite and an antineoplastic agent. It is a butan-4-olide, a member of phenols and a sesquiterpene lactone.
The molecule <smiles>O([C@@H]1[C@@H](O)[C@H](O)[C@H](OC1O)CO)[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O</smiles> is A glycosylglucose consisting of beta-D-xylopyranose and D-glucopyranose residues joined in sequence by a (1->2) glycosidic bond. Its functional parent is beta-D-xylose. Its functional parent is D-glucopyranose. It is also related to or classified as glycosylglucose.
The molecule <smiles>OC(=O)CCCc1ccc(cc1)N(CCCl)CCCl</smiles> is A monocarboxylic acid that is butanoic acid substituted at position 4 by a 4-[bis(2-chloroethyl)amino]phenyl group. A chemotherapy drug that can be used in combination with the antibody obinutuzumab for the treatment of chronic lymphocytic leukemia. It has the role of alkylating agent. It has the role of antineoplastic agent. It has the role of immunosuppressive agent. It has the role of carcinogenic agent. It has the role of drug allergen.   It is also related to or classified as organochlorine compound . It is also related to or classified as monocarboxylic acid, aromatic amine, nitrogen mustard, tertiary amino compound.
The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC(O)=C(O)C=C4)COC(=O)C(CC)C</smiles> is Luteolin 7-[6''-(2-methylbutyryl)glucoside]. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>N[C@@H](C[n+]1ccc(O)c(O)c1)C(O)=O</smiles> is A pyridinium ion that is L-alanine in which a methyl hydrogen is replaced by a 3,4-dioxidopyridinium-1-yl group. It is a conjugate acid of 3-(3,4-dioxidopyridinium-1-yl)-L-alanine(1-). It is a conjugate acid of 3-(3,4-dihydroxypyridinium-1-yl)-L-alanine zwitterion. It is also related to or classified as pyridinium ion.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCC(=O)O</smiles> is the all-cis-isomer of a C22 polyunsaturated fatty acid having five double bonds in the 7-, 10-, 13-, 16- and 19-positions. It has a role as a human metabolite and an algal metabolite. It is a docosapentaenoic acid and an omega-3 fatty acid. It is a conjugate acid of a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoate.
The molecule <smiles>O=C1C=C[C@@H]([C@]1(O)C(=O)CCCCCCCCCCCCCC)OC(=O)C</smiles> is 4-O-acetyl hygrophorone D14. It is also related to or classified as secondary alpha-hydroxy ketone .
The molecule <smiles>[C@@H]1(N2C=3C(=C(N=CN3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)CC(C)[NH3+])=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is an acyl-CoA oxoanion arising from deprotonation of phosphate and diphosphate functions as well as protonation of the amino group of 3-aminobutyryl-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA oxoanion.
The molecule <smiles>CCCCC(CC)CO</smiles> is a primary alcohol that is hexan-1-ol substituted by an ethyl group at position 2. It has a role as a volatile oil component and a plant metabolite.
The molecule <smiles>CC(C)(CO)[C@@H](O)C(=O)NCCCO</smiles> is A monocarboxylic acid amide that is 3,3-dimethylbutanamide substituted by hydroxy groups at positions 2 and 4 and a 3-hydroxypropyl group at the carbomyl nitrogen. It has the role of cholinergic drug. It has the role of provitamin.  It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as amino alcohol.
The molecule <smiles>C=1C(=CC=C(C1)F)C2N(C(CS2)=O)C3=NC=CC=C3</smiles> is 2-(4-Fluorophenyl)-3-(2-pyridyl)thiazolidin-4-one. It has the role of anticoronaviral agent. It is also related to or classified as organofluorine compound .
The molecule <smiles>OC(=O)c1cccc(c1)C([O-])=O</smiles> is A dicarboxylic acid monoanion that is the conjugate base of isophthalic acid. It is a conjugate acid of isophthalate(2-). It is also related to or classified as dicarboxylic acid monoanion.
The molecule <smiles>OC(Cc1cc(I)c(O)c(I)c1)C(O)=O</smiles> is A 2-hydroxy monocarboxylic acid that is lactic acid substituted by a 4-hydroxy-3,5-diiodophenyl group at position 3. Its functional parent is 2-hydroxypropanoic acid. It is a conjugate acid of 3-(4-hydroxy-3,5-diiodophenyl)lactate. It is also related to or classified as phenols . It is also related to or classified as organoiodine compound . It is also related to or classified as 2-hydroxy monocarboxylic acid.
The molecule <smiles>C[C@H]1[C@@H]([C@@](C[C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)(C)N=O)OC</smiles> is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of dTDP-2,3,6-trideoxy-3-C-methyl-4-O-methyl-3-nitroso-beta-L-arabino-hexopyranose; major species at pH 7.3. It is a conjugate base of a dTDP-2,3,6-trideoxy-3-C-methyl-4-O-methyl-3-nitroso-beta-L-arabino-hexopyranose.
The molecule <smiles>O=C1[C@]2([C@](OCC1)(C=C[C@@H]3[C@@H]2[C@@H](O)C[C@H](C)C3)C)C</smiles> is Isoversiol A. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>OC(CCC/C=C\C\C=C/C=C/C=C/[C@H]([C@H](CCCCC)OO)OO)=O</smiles> is A bis(hydroperoxy)icosatetraenoic acid that is (5Z,8Z,10E,12E)-icosatetraenoic acid carrying two hydroperoxy substituents at positions 14 and 15 (the 14R,15S-stereoisomer). It has the role of human xenobiotic metabolite. It is a conjugate acid of 14(R),15(S)-DiHPETE(1-). It is also related to or classified as bis(hydroperoxy)icosatetraenoic acid.
The molecule <smiles>C1=CC=C(C=C1)CC2=NC(=CN3C2=NC(=C3O)CC4=CC=C(C=C4)O)C5=CC=C(C=C5)O</smiles> is an imidazopyrazine that is imidazo[1,2-a]pyrazin-3(7H)-one in which positions 2, 6, and 8 are substituted by 4-hydroxybenzyl, 4-hydroxyphenyl, and benzyl groups, respectively. It has a role as a luciferin. It is a member of phenols and an imidazopyrazine. It derives from a hydride of an imidazo[1,2-a]pyrazine.
The molecule <smiles>CC(=CC[C@H](CC1=C2C(=C(C=C1O)O)C(=O)C[C@H](O2)C3=C(C=CC=C3O)O)C(=C)C)C</smiles> is a tetrahydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5, 7, 2' and 6' and a lavandulyl group at position 8. Isolated from Sophora exigua and Artemisia indica, it exhibits antimalarial activity. It has a role as a metabolite and an antimalarial. It derives from a (2S)-flavanone.
The molecule <smiles>COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC</smiles> is A benzylisoquinoline alkaloid that is isoquinoline substituted by methoxy groups at positions 6 and 7 and a 3,4-dimethoxybenzyl group at position 1. It has been isolated from Papaver somniferum. It has the role of vasodilator agent. It has the role of antispasmodic drug. It is also related to or classified as benzylisoquinoline alkaloid, isoquinolines, dimethoxybenzene.
The molecule <smiles>NC(=O)CN(CC(O)=O)CC([O-])=O</smiles> is 2,2'-[(2-amino-2-oxoethyl)imino]diacetate(1-). It is a conjugate acid of 2,2'-[(2-amino-2-oxoethyl)imino]diacetate(2-). It is also related to or classified as ADA.
The molecule <smiles>C1C[C@H](N(C1)C(=O)[C@H](CCCN=C(N)N)N)C(=O)N2C[C@@H](C[C@H]2C(=O)NCC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CO)C(=O)N4CCC[C@H]4C(=O)N[C@@H](CC5=CC=CC=C5)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)O</smiles> is an oligopeptide that is an analogue of bradykinin in which the third amino acid, proline, is replaced with hydroxyproline. It has a role as a human urinary metabolite and a bradykinin receptor agonist. It is an oligopeptide and a peptide hormone. It derives from a bradykinin. It is a conjugate base of a [Hyp(3)]-bradykinin(2+).
The molecule <smiles>ClC1=C(O)C=C2O[C@@]34[C@H](C2=C1)SSSSC(C(N3OC)=O)NC4=O</smiles> is Tetrathioaspirochlorine. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>O1C([C@H](O)C(O)[C@H](O)[C@@H]1OC2=CC=C([C@H]3OC=4C(C(=O)C3)=C(O)C=C(O)C4)C=C2)C</smiles> is Naringenin 4'-O-alpha-L-rhamnopyranoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>[O-]C(CCC/C=C\C/C=C\C=C\C=C\[C@H]([C@H](CCCCC)OO)OO)=O</smiles> is A bis(hydroperoxy)icosatetraenoate that is the conjugate base of 14(R),15(S)-DiHPETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as bis(hydroperoxy)icosatetraenoate.
The molecule <smiles>C1[C@H]([C@H]([C@@H]([C@@H](O1)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O</smiles> is a disaccharide consisting of beta-D-glucopyranose and beta-D-arabinopyranose residues joined in sequence by a (1->3) glycosidic bond. It derives from a beta-D-glucose and a beta-D-arabinopyranose.
The molecule <smiles>Cc1[nH]cnc1CN1CCc2c(C1=O)c1ccccc1n2C</smiles> is A pyrido[4,3-b]indole compound having a 5-methyl-1H-imidazol-4-ylmethyl group at the 2-position. It has the role of serotonergic antagonist. It has the role of antiemetic. It has the role of gastrointestinal drug. It is also related to or classified as imidazoles, pyridoindole.
The molecule <smiles>C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)O)N</smiles> is a tripeptide composed of L-alanine, L-aspartic acid, and glycine units joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-aspartic acid and a glycine.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\CCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O</smiles> is a lysophosphatidylcholine 20:3/0:0 in which the acyl group at position 1 is specified as (8Z,11Z,14Z)-icosatrienoyl. It is a 1-O-acyl-sn-glycero-3-phosphocholine and a lysophosphatidylcholine 20:3/0:0. It derives from an all-cis-icosa-8,11,14-trienoic acid.
The molecule <smiles>[Cl-].CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1</smiles> is A (synthetic) quaternary ammonium salt that is benzyldimethylamine in which the nitrogen is quaternised by a 2-{2-[p-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy}ethyl group, with chloride as the counter-ion. An antiseptic and disinfectant, it is active against a broad spectrum of bacteria, fungi, moulds and viruses. It has the role of antiviral agent. It has the role of antibacterial agent. It has the role of antifungal agent. It has the role of antiseptic drug. It has the role of disinfectant. It is also related to or classified as chloride salt, quaternary ammonium salt, aromatic ether.
The molecule <smiles>O=C1O[C@H](CC=CC(=O)[C@H](O)[C@@H](CC=CC=2C1=C(O)C=C(OC)C2)O)C</smiles> is Cochliomycin F. It is also related to or classified as macrolide . It is also related to or classified as resorcinols.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)CC3=CC=C(C=C3)OC</smiles> is N-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O1C(OC2=C(CCC(=O)C)C=C3C(OC(=O)C=C3)=C2)C(O)C(O)C(O)C1C(O)=O</smiles> is 3,4,5-trihydroxy-6-{[2-oxo-6-(3-oxobutyl)-2H-chromen-7-yl]oxy}oxane-2-carboxylic acid.  It is also related to or classified as glycoside . It is also related to or classified as coumarins.
The molecule <smiles>C(=C\C=C\[C@H](CCCCC)OO)\C=C\[C@H](C/C=C\CCCC(O)=O)OO</smiles> is an icosanoid that is (5Z,9E,11Z,13E)-icosatetraenoic acid carrying two hydroperoxy substituents at positions 8 and 15 (the 8S,15S-stereoisomer). It has the role of mouse metabolite. It has the role of human xenobiotic metabolite. Its functional parent is arachidonic acid. It is a conjugate acid of 8(S),15(S)-DiHPETE(1-). It is also related to or classified as bis(hydroperoxy)icosatetraenoic acid.
The molecule <smiles>CCC(CC)N</smiles> is a primary aliphatic amine that is pentane substituted by an amino group at position 3. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It derives from a hydride of a pentane.
The molecule <smiles>Cl[Fe](Cl)Cl</smiles> is iron trichloride. It has the role of Lewis acid. It has the role of astringent. It is also related to or classified as iron coordination entity.
The molecule <smiles>OC(=O)c1cccc(O)c1</smiles> is A monohydroxybenzoic acid that is benzoic acid substituted by a hydroxy group at position 3. It has been isolated from Taxus baccata. It is used as an intermediate in the synthesis of plasticisers, resins, pharmaceuticals, etc. It has the role of plant metabolite. It has the role of bacterial metabolite. Its functional parent is benzoic acid. It is a conjugate acid of 3-hydroxybenzoate. It is also related to or classified as monohydroxybenzoic acid.
The molecule <smiles>CC1OC(C)OC(C)O1</smiles> is A trioxane that is 1,3,5-trioxane substituted by methyl groups at positions 2, 4 and 6. It has the role of sedative. It is also related to or classified as trioxane .