mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCC/C=C/C(=O)[O-])O)O</smiles> is a hydroxy fatty acid ascaroside anion resulting from the deprotonation of the carboxy group of oscr#3. The conjugate base of oscr#3 and the major species at pH 7.3. It is a conjugate base of an oscr#3.
The molecule <smiles>C(C1=CC(=CC=C1)N2C(C(=C(C=N2)NC)Cl)=O)(F)(F)F</smiles> is A pyridazinone that is pyridazin-3(2H)-one which is substituted at positions 2, 4, and 5 by m-(trifluoromethyl)phenyl, chloro, and methylamino groups, respectively. A pre-emergence herbicide used to control grasses and broad-leafed weeds in a variety of crops. Not approved for use within the European Union. It has the role of carotenoid biosynthesis inhibitor. It has the role of herbicide. It has the role of agrochemical.  It is also related to or classified as organochlorine compound . It is also related to or classified as pyridazinone, secondary amino compound, (trifluoromethyl)benzenes.
The molecule <smiles>[C@@]12(CCC(=C[C@@]2([C@@](CC[C@H]1C)([C@@H](C)C(O)=O)[H])[H])C)[H]</smiles> is A monocarboxylic acid that is propanoic acid substituted at position 2 by a (1S,4R,4aS,8aR)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl group. It is a sesquiterpenoid precursor of the antimalarial drug, artemisinin. It has the role of plant metabolite. It is a conjugate acid of dihydroartemisinate. It is also related to or classified as octahydronaphthalenes, monocarboxylic acid, sesquiterpenoid, carbobicyclic compound.
The molecule <smiles>CC(=O)C1=CC=CC=C1N</smiles> is an aromatic ketone that is acetophenone in which one of the ortho hydrogens of the phenyl group has been replaced by an amino group. It has a role as a bacterial metabolite. It is a substituted aniline and a member of acetophenones.
The molecule <smiles>CC(=CCC1=C(C=CC(=C1O)[C@H]2CC3=C(C=C(C(=C3OC)CC=C(C)C)O)OC2)O)C</smiles> is a member of the class of hydroxyisoflavans that is R-isoflavan with hydroxy groups at positions 7, 2' and 4', a methoxy group at position 5 and prenyl groups at positions 6 and 3'. Isolated from Glycyrrhiza uralensis, it exhibits antibacterial activity. It has a role as an antibacterial agent and a plant metabolite. It is a member of hydroxyisoflavans, an aromatic ether and a methoxyisoflavan.
The molecule <smiles>CC1=C(C(=C2C(=C1O)C(=O)C(=CO2)CC3=CC4=C(C=C3)OCO4)C)O</smiles> is a homoisoflavonoid that is 4H-1-benzopyran-4-one substituted by hydroxy groups at positions 5 and 7, methyl groups at positions 6 and 8 and a (2H-1,3-benzodioxol-5-yl)methyl group at position 3 respectively. It has a role as a plant metabolite. It is a homoisoflavonoid and a member of resorcinols.
The molecule <smiles>[C@@]12(CCC(=C[C@@]2([C@@](CC[C@H]1C)([C@@H](C)C([O-])=O)[H])[H])C)[H]</smiles> is A monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of dihydroartemisinic acid. The major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>C1C=CN(C=C1C(=O)N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O</smiles> is dianion of NADH arising from deprotonation of the two diphosphate OH groups; major species at pH 7.3. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, a hydrogen donor and a cofactor. It is a conjugate base of a NADH.
The molecule <smiles>C1=CC(=CC=C1C[C@@H](CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)NC(=S)NCCO</smiles> is a tetracarboxylic acid that is chiral and consists of EDTA having a 4-[N'-(2-hydroxyethyl)thioureido]benzyl substituent at the 2-position. It has a role as an epitope. It is a tetracarboxylic acid and a member of thioureas.
The molecule <smiles>C(/C=C/C(O)=O)(O)=O.C=1(C=CC(NS(C)(=O)=O)=CC1)C(CCCN(CCCCCCC)CC)O.C=1(C=CC(=CC1)NS(C)(=O)=O)C(CCCN(CCCCCCC)CC)O</smiles> is Ibutilide fumarate. It is also related to or classified as benzenes, organic amino compound.
The molecule <smiles>COC(=O)/C(=C/C(=O)O)/CC(=O)O</smiles> is the 2-(methoxycarbonyl) derivative of (Z)-glutaconic acid. It has a role as an Escherichia coli metabolite. It is a dicarboxylic acid and a methyl ester. It derives from a (Z)-glutaconic acid. It is a conjugate acid of a (2E)-3-(methoxycarbonyl)pent-2-enedioate(2-).
The molecule <smiles>COC1=CC2=C(C3=C(C=C(C=C3)Cl)N=C2C=C1)NCCCNCCCl.Cl.Cl</smiles> is a hydrochloride salt resulting from the reaction of acridine half-mustard with 2 mol eq. of hydrogen chloride. It has a role as a mutagen. It contains an acridine half-mustard(2+).
The molecule <smiles>N1C2SC(=NN2C(=N1)C=3SN=NC3C)C(Cl)(Cl)Cl</smiles> is A triazolothiadiazole that is 1,7a-dihydro[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole substituted by a 4-methyl-1,2,3-thiadiazol-5-yl group at position 3 and by a trichloromethyl group at position 6. It is a fungicide with a wide spectrum of activity and inhibits the enzymatic activity of pyruvate kinase. It has the role of EC 2.7.1.40 (pyruvate kinase) inhibitor. It has the role of fungicide.  It is also related to or classified as organochlorine compound . It is also related to or classified as triazolothiadiazole, thiadiazoles.
The molecule <smiles>[O-]C(=O)\C=C/C(Cl)=C\C([O-])=O</smiles> is 3-chloro-cis,cis-muconate(2-). Its functional parent is cis,cis-muconate. It is also related to or classified as chlorocarboxylic acid anion.
The molecule <smiles>CC1=CC(=NC(=N1)N)Cl</smiles> is an aminopyrimidine compound having its amino group at position 2 and chloro and methyl substituents at positions 4 and 6 respectively. It has a role as a nitrification inhibitor.
The molecule <smiles>C1=C(C=C(C2=C1CC3=C(C2=O)C(=CC(=C3)O)O)O)C</smiles> is A member of the class of anthracenones that is anthracen-9(10H)-one which carries a methyl group at position 6 and hydroxy groups at positions 1, 3 and 8, respectively. It is an intermediate precursor in the synthesis of hypericin. It has the role of fungal metabolite.  It is also related to or classified as phenols . It is also related to or classified as anthracenone.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO)O)O)O)O</smiles> is a glycosyl glycoside formed by glucose and fructose units joined by an acetal oxygen bridge from hemiacetal of glucose to the hemiketal of the fructose. It has a role as an osmolyte, a sweetening agent, a human metabolite, an algal metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)CCCN(C)C</smiles> is N-[(3R,9S,10S)-9-[[[4-(dimethylamino)-1-oxobutyl]-methylamino]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]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC[C@H](C)[C@@H]1[C@H](CC(=O)O[C@H](C(=O)[C@@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N([C@H](C(=O)O[C@@H]([C@@H](C(=O)N1)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]3CCCN3C(=O)C(=O)C)C)CC4=CC=C(C=C4)OC)C)CC(C)C)C)C(C)C)O</smiles> is a didemnin that is didemin B in which the hydroxy group of the 1-(2-hydroxypropanoyl)-L-prolinamide moiety has been oxidised to the corresponding ketone. It was originally isolated from the Mediterranean tunicate Aplidium albicans. It has a role as a marine metabolite and an antineoplastic agent.
The molecule <smiles>CCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCCCCCCC(C)C)O</smiles> is an N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine in which the acyl group has 17 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine.
The molecule <smiles>O=C1C=C2[C@@]3(O)[C@@]([C@]4(C=5NC=6C=C7C8=C(C(OC(C8)(C)C)(C)C)[C@@H](C7=CC6C5C[C@@H]4CC3)O)C)(CC[C@@]29O[C@@H]1C(O9)(C)C)C</smiles> is 22-hydroxylshearinine F. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)C(=O)COC(=O)C(C)(C)C</smiles> is 11-deoxycorticosterone pivalate. Its functional parent is corticosterone.  It is also related to or classified as pivalate ester . It is also related to or classified as mineralocorticoid.
The molecule <smiles>[O-]Br(=O)=O.[Na+]</smiles> is an inorganic sodium salt having bromate as the counterion. It has a role as an oxidising agent and a nephrotoxin. It is a bromate salt and an inorganic sodium salt.
The molecule <smiles>S(O)(=O)(=O)N[C@@H]1[C@@H](O)[C@H](O[C@H]2OC(=C(O)[C@H](O)[C@H]2O)C(O)=O)[C@H](O[C@H]1O)COS(O)(=O)=O</smiles> is (2S,3R,4R)-2-[(2R,3S,4R,5R,6R)-4,6-Dihydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid. It is also related to or classified as carbohydrate sulfate, disaccharide derivative.
The molecule <smiles>CC(C)=C[C@@H]1[C@@H](C(O)=O)C1(C)C</smiles> is A trans-chrysanthemic acid in which both stereocentres have R configuration. Its functional parent is (R,R)-chrysanthemal. It is a conjugate acid of (R,R)-chrysanthemate. It is also related to or classified as trans-chrysanthemic acid.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O)O</smiles> is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 21 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.
The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)OS(=O)(=O)[O-]</smiles> is an aryl sulfate oxoanion that is the conjugate base of indoxyl sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of an indoxyl sulfate.
The molecule <smiles>[H][C@@]12OC(=O)[C@@]3(C)[C@@H](O)CC[C@](C)(C4CCC5(C)C(COC5C4=C1)N(C)C)[C@@]23[H]</smiles> is A diterpene alkaloid that is 6,18:14,16-diepoxypimar-7-en-18-one substituted by a hydroxy group at position 3 and a dimethyl amino group at position 15. It is isolated from Icacina guessfeldtii. It has the role of metabolite. It is also related to or classified as diterpene alkaloid, pimarane diterpenoid, diterpene lactone, tertiary amino 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=CC=C3)[C@@H](C)CO)C)CN(C)C</smiles> is N-[(3R,9S,10S)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CC(=CC=C1C(=O)[O-])NCC2=CN=C3C(=N2)C(=O)NC(=N3)N</smiles> is a pteroate and a member of pteroates. It is a conjugate base of a 4-{[(2-amino-4-hydroxypteridin-6-yl)methyl]amino}benzoic acid. It is a tautomer of a 4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}benzoate.
The molecule <smiles>S([C@@]12N(C(=O)[C@@]3(OC=4C=CC=CC4C3)NC1=O)[C@@H]5[C@@H](O)C=CC=C5C2)C</smiles> is Eutypellazine P. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C1([C@@H]([C@H]1C=C(C)C)C([O-])=O)(C)C</smiles> is A monocarboxylic acid anion resulting from the deprotonation of the carboxy group of (+)-trans-chrysanthemic acid. The major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>C(CC(=O)N)C(C(=O)O)O</smiles> is a dicarboxylic acid monoamide that is 5-amino-5-oxopentanoic acid carrying a hydroxy group at position 2. It is a metabolite identified in human breast milk. It has a role as a human metabolite. It is a dicarboxylic acid monoamide and a 2-hydroxy monocarboxylic acid. It derives from a glutaramic acid.
The molecule <smiles>CC[C@](C(=O)C)(C(=O)[O-])O</smiles> is a 3-oxo monocarboxylic acid anion and a hydroxy monocarboxylic acid anion. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a butyrate. It is a conjugate base of a (S)-2-acetyl-2-hydroxybutanoic 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)CCCN(C)C</smiles> is 4-(dimethylamino)-N-[[(3S,9R,10R)-12-[(2S)-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-methylbutanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CSCC[C@@H](C(=O)O)NC(=O)N</smiles> is an N-carbamoyl-L-alpha-amino acid derived from L-methionine. It is a N-carbamoyl-L-alpha-amino acid and a L-methionine derivative. It is a conjugate acid of a N-carbamoyl-L-methioninate. It is an enantiomer of a N-carbamoyl-D-methionine.
The molecule <smiles>[H+].[Cl-].[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)COC(=O)CN(CC)CC</smiles> is hydrocortamate hydrochloride. Its functional parent is hydrocortamate. It is also related to or classified as hydrochloride.
The molecule <smiles>C1([C@@H]([C@H]1C=C(C)C)C=O)(C)C</smiles> is an aldehyde resulting from the formal oxidation of the hydroxy group of (R,R)-chrysanthemol. Its functional parent is (R,R)-chrysanthemol. It is also related to or classified as monoterpenoid, cyclopropanes, aliphatic aldehyde, olefinic compound.
The molecule <smiles>CC(C)C(=O)[C@@]12C(O)=C(CC=C(C)C)C(=O)[C@@](CC=C(C)C)(C[C@H](CC=C(C)C)[C@@]1(C)CCC=C(C)C)C2=O</smiles> is A cyclic terpene ketone that is a prenylated carbobicyclic acylphloroglucinol derivative produced by St. John's Wort, Hypericum perforatum. It has the role of antibacterial agent. It has the role of antidepressant. It has the role of antineoplastic agent. It has the role of anti-inflammatory agent. It has the role of apoptosis inducer. It has the role of plant metabolite. It has the role of GABA reuptake inhibitor. It is also related to or classified as cyclic terpene ketone, carbobicyclic compound, sesquarterpenoid.
The molecule <smiles>O[N+]([O-])=O.Clc1ccc(C(Cn2ccnc2)OCC=C)c(Cl)c1</smiles> is Imazalil nitrate. It is also related to or classified as conazole fungicide, imidazole fungicide.
The molecule <smiles>CC(=O)CCC=O</smiles> is a ketoaldehyde that is pentanal substituted by an oxo group at position 4. It has a role as a metabolite.
The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@H]2[C@H]([C@@H]([C@H](O[C@@H]2O[C@@H]3[C@H](OC([C@@H]([C@H]3O)NC(=O)C)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)CO)C)O)O)O)O)O</smiles> is a polyprenyl phospho oligosaccharide consisting of undecaprenyl diphosphate and alpha-D-rhamnosyl-(1->2)-alpha-D-rhamnosyl-(1->4)-N-acetyl-D-glucosamine components connected by a glycosyl diphosphate linkage. It is a conjugate acid of an alpha-D-rhamnosyl-(1->2)-alpha-D-rhamnosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate(2-).
The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])[O-])OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a 1-alkyl-2-acyl-sn-glycero-3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-palmityl-2-arachidonoyl-sn-glycero-3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-palmityl-2-arachidonoyl-sn-glycero-3-phosphate.
The molecule <smiles>COc1cccc(C\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)c1O</smiles> is 2-decaprenyl-6-methoxyphenol. It has the role of human metabolite. It is also related to or classified as 2-methoxy-6-(all-trans-polyprenyl)phenol .
The molecule <smiles>C1(C(C1C=C(C)C)CO)(C)C</smiles> is chrysanthemol. It is also related to or classified as homoallylic alcohol . It is also related to or classified as primary alcohol . It is also related to or classified as monoterpenoid, cyclopropanes.
The molecule <smiles>C1(=CNC2=C1C=CC=C2)C[C@@H](C(=O)[O-])[N+](C)(C)C</smiles> is an amino acid betaine obtaine by exhaustive methylation of the alpha-amino group of L-tryptophan with concomitant deprotonation of the carboxy group. It has the role of xenobiotic. It has the role of plant metabolite. It has the role of fungal metabolite. It is also related to or classified as amino-acid betaine, indole alkaloid, L-tryptophan derivative.
The molecule <smiles>C(O)(C(NC(CNC(=O)C=1C=CC=CC1)=O)CCCCNCC(CC2=NC=3C=CC=CC3N=C2)O)=O</smiles> is A lysine derivative in which the alpha and epsilon nitrogens are substituted respectively with benzoylglycyl and 2-hydroxy-3-(quinoxalin-2-yl)propyl groups. It is also related to or classified as lysine derivative.
The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O)O[C@@H]2[C@@H]([C@H]([C@@H](O2)[C@@H](CO)O)O)O)O)O)O</smiles> is a glycosylgalactose consisting of alpha-D-galactofuranose and alpha-D-galactopyranose residues joined in sequence by a (1->2) glycosidic bond. It derives from an alpha-D-galactofuranose and an alpha-D-galactose.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@H](O[C@@H]([C@@H]3O)CO)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O[C@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)C)O)O)O)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)O)O)CO)CO)O)NC(=O)C)CO)O)O)O)O)O</smiles> is a branched amino hexasaccharide in which an alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->3)-N-acetyl-alpha-D-galactosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucose linear pentasaccharide carries at the galactose residue proximal to the reducing end a second alpha-L-fucosyl residue via a (1->2) linkage. It is an amino hexasaccharide and a N-[(2S,3R,4R,5S,6R)-4-[(2R,3R,4S,5R,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-[(2R,3S,4S,5R,6S)-3-hydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxan-3-yl]acetamide.
The molecule <smiles>[O-]C(=O)[C@H]1CCC[NH2+]1</smiles> is A D-alpha-amino acid zwitterion that is D-proline 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 also related to or classified as D-alpha-amino acid zwitterion .
The molecule <smiles>C1([C@@H]([C@H]1C=C(C)C)CO)(C)C</smiles> is A chrysanthemol in which both chiral centres have R configuration. It is also related to or classified as chrysanthemol .
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</smiles> is N-[(3R,9R,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]-4-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)CO)O</smiles> is a purine 2'-deoxyribonucleoside having adenine as the nucleobase. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a purines 2'-deoxy-D-ribonucleoside and a purine 2'-deoxyribonucleoside.
The molecule <smiles>C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)C(=O)O)O)O)O)O)O</smiles> is an UDP-D-galacturonic acid. It has a role as a mouse metabolite. It derives from an alpha-D-galacturonic acid. It is a conjugate acid of an UDP-alpha-D-galacturonate(3-).
The molecule <smiles>C=1C(=CC(C)=CC1C)OCC(NC2=NC(=NC(=N2)N)C(C)(C)F)C</smiles> is A diamino-1,3,5-triazine that is 1,3,5-triazine substituted by a [1-(3,5-dimethylphenoxy)propan-2-yl]nitrilo group, amino group and 2-fluoropropan-2-yl group at positions 2,4 and 6, respectively.  It is also related to or classified as organofluorine compound . It is also related to or classified as aromatic ether, diamino-1,3,5-triazine, secondary amino compound.
The molecule <smiles>O=C1N[C@@H](CO)[C@@H]([C@]1(O)C(=O)C=CC=CC=CCCC=CC)O</smiles> is Virgaricin B. It is also related to or classified as enone . It is also related to or classified as beta-hydroxy ketone.
The molecule <smiles>C1=CC(=C(C2=C1C(=CN2)C[C@@H](C(=O)O)N)Cl)Cl</smiles> is a non-proteinogenic L-alpha-amino acid that is L-tryptophan in which the hydrogens at positions 6 and 7 on the indole ring have been replaced by chlorines. It is a L-tryptophan derivative, a non-proteinogenic L-alpha-amino acid and an organochlorine compound. It is a tautomer of a 6,7-dichloro-L-tryptophan zwitterion.
The molecule <smiles>COC1=C2C(=C(C=C1)O)C(=O)C3=C(O2)C=C(C=C3)O</smiles> is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1 and 6 and a methoxy group at position 4. It is isolated from Cratoxylum Sumatranum and exhibits cytotoxicity towards the KB (human oral epidermoid) cancer cell line. It has a role as a metabolite and an antineoplastic agent. It is a member of xanthones, a polyphenol and an aromatic ether.
The molecule <smiles>CC(C)=CCC\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\Cc1cc(cc(O)c1O)C(O)=O</smiles> is A dihydroxybenzoic acid that is 3,4-dihydroxybenzoic acid in which the hydrogen at position 5 is substituted by a decaprenyl group. It has the role of human metabolite. It is a conjugate acid of 3-decaprenyl-4,5-dihydroxybenzoate.  It is also related to or classified as catechols . It is also related to or classified as dihydroxybenzoic acid.
The molecule <smiles>[H][C@]12CC[C@@]3(C)[C@@]([H])([C@@H]4C[C@@H]4[C@@]33CCC(=O)O3)[C@]1([H])[C@H]1C[C@H]1C1=CC(=O)CC[C@]21C</smiles> is drospirenone. It has the role of contraceptive drug. It has the role of aldosterone antagonist. It has the role of progestin.  It is also related to or classified as 3-oxo-Delta(4) steroid . It is also related to or classified as steroid lactone.
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)OS(=O)(=O)O</smiles> is a steroid sulfate that is the 3-sulfate of estrone. It has a role as a human metabolite and a mouse metabolite. It is a 17-oxo steroid and a steroid sulfate. It derives from an estrone. It is a conjugate acid of an estrone 3-sulfate(1-). It derives from a hydride of an estrane.
The molecule <smiles>C=1C(=CC(C)=CC1C)OC[C@@H](NC2=NC(=NC(=N2)N)C(C)(C)F)C</smiles> is an N-[1-(3,5-dimethylphenoxy)propan-2-yl]-6-(2-fluoropropan-2-yl)-1,3,5-triazine-2,4-diamine that is the (S)-enantiomer of triaziflam. It is also related to or classified as N-[1-(3,5-dimethylphenoxy)propan-2-yl]-6-(2-fluoropropan-2-yl)-1,3,5-triazine-2,4-diamine .
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O</smiles> is a branched amino tetrasaccharide comprised of an alpha-D-mannosyl residue linked (1->6) to the middle mannose of alpha-D-Man-(1->3)-beta-D-Man-(1->4)-beta-D-GlcNAc. An intermediate glycan structure of glycosylated proteins. It is a glucosamine oligosaccharide and an amino tetrasaccharide.
The molecule <smiles>OC(CCCCCCCCCCCCCCC)C(O)C(O)=O</smiles> is 2,3-dihydroxy stearic acid. It is also related to or classified as long-chain fatty acid .
The molecule <smiles>[C@H]1([C@H](C([C@H]([C@@H](C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)O</smiles> is a 1D-myo-inositol bis(diphosphate) tetrakisphosphate having the two diphospho groups located at positions 1 and 3. It derives from a myo-inositol.
The molecule <smiles>O=C1C=2OC([C@H]3C[C@H](OC(=O)C)C(=C[C@H]3C2C(=O)C=4C1=C(O)C(=C(O)C4)C)C)(C)C</smiles> is Unnamed naphterpin 2. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)([O-])[O-])O)O)O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#30-CoA; major species at pH 7.3. It is a conjugate base of an oscr#30-CoA.