mingxuzhang/ChEBI-Augmented huggingface dataset:
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-42197. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=C(O[C@H]([C@@H]([C@H]1O)O)O[C@@H]2[C@@H]([C@H](C(O[C@@H]2C(=O)O)O)O)O)C(=O)O</smiles> is a D-galacturonic acid having a 4-deoxy-alpha-L-threo-hex-4-enopyranosyluronic acid moiety attached at the 4-position. It is a conjugate acid of a 4-(4-deoxy-beta-D-gluc-4-enosyluronate)-D-galacturonate(2-).
The molecule <smiles>C(CC(C(=O)O)N)CN=C(N)N</smiles> is an alpha-amino acid that is glycine in which the alpha-is substituted by a 3-guanidinopropyl group. It has a role as a fundamental metabolite. It is an alpha-amino acid, a member of guanidines and a polar amino acid. It contains a 3-carbamimidamidopropyl group. It is a conjugate base of an argininium(1+). It is a conjugate acid of an argininate.
The molecule <smiles>COc1cc2OC(C)(C)C=Cc2c2n(C)c3ccccc3c(=O)c12</smiles> is an alkaloid antineoplastic agent isolated from Acronychia baueri. It has the role of metabolite. It has the role of antineoplastic agent. It is also related to or classified as alkaloid . It is also related to or classified as acridone derivatives.
The molecule <smiles>CN(C)CCOP(=O)(O)O</smiles> is the N,N-dimethyl derivative of ethanolamine phosphate. It has a role as a human metabolite. It is a conjugate acid of a N,N-dimethylethanolamine phosphate(1-).
The molecule <smiles>C[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@H]1NC(C)=O</smiles> is the nucleotide-sugar oxoanion which is the dianion formed from dTDP-4-acetamido-4,6-dideoxy-D-galactose by deprotonation of the two phosphate OH groups. It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>C(C=[N+]([O-])[O-])C(=O)[O-]</smiles> is dianion of 3-aci-nitropropanoic acid arising from deprotonation of carboxy and nitro groups; major species at pH 7.3. It is a conjugate base of a 3-aci-nitropropanoic acid.
The molecule <smiles>CC(C)[C@H]1OC(=O)[C@H](Cc2ccccc2)N(C)C1=O</smiles> is A member of the class of morpholines that is morpholine-2,5-dione substituted by a benzyl, isopropyl and a methyl group at positions 3, 6 and 4 respectively. It is isolated from the culture broth of the fungus Beauveria bassiana and acts as a platelet aggregation inhibitor. It has the role of metabolite. It has the role of antimicrobial agent. It has the role of platelet aggregation inhibitor.  It is also related to or classified as diketone . It is also related to or classified as morpholines.
The molecule <smiles>Cl/C(=C\C)/C12OC1(Cl)C(O)C=C(C2O)OC</smiles> is Lachnumol A. It is also related to or classified as alcohol . It is also related to or classified as organochlorine compound .
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)NC4=CC=CC5=CC=CC=C54</smiles> is 1-[[(3R,9R,10S)-16-[[anilino(oxo)methyl]amino]-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-9-yl]methyl]-1-methyl-3-(1-naphthalenyl)urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CSCCC(C(=O)[O-])[NH3+]</smiles> is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of methionine; major species at pH 7.3. It is a tautomer of a methionine.
The molecule <smiles>O([C@H]1[C@H](O)C(O)[C@@H](OC1CO)OC2=C(OC)C(OC)=C3C(OC(=CC3=O)C4=CC(OC)=C(OC)C=C4)=C2)[C@@H]5OC([C@@H](O)[C@H](O)C5O)CO</smiles> is 6-Hydroxyluteolin 5,6,3',4'-tetramethyl eter 7-cellobioside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C[N+]1([C@@H]2CC[C@H]1CC(C2)OC(=O)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)CCF.[Br-]</smiles> is the organic bromide salt of flutropium. It is used in Japan for the treatment asthma and chronic obstructive pulmonary disease. It has a role as a muscarinic antagonist, an antispasmodic drug and an anti-asthmatic drug. It contains a flutropium.
The molecule <smiles>[C@]12(N(C(=C(CS1)CN3N(C(C=C3)=N)CCO)C(O)=O)C([C@H]2NC(=O)/C(/C4=CSC(=N4)N)=N\OC)=O)[H]</smiles> is A cephalosporin compound having [2-(2-hydroxyethyl)-3-imino-2,3-dihydro-1H-pyrazol-1-yl]methyl and [(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino side groups located at positions 3 and 7 respectively. A 4th generation broad-spectrum cephalosporin. It is also related to or classified as cephalosporin . It is also related to or classified as pyrazoles, 1,3-thiazoles.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)O)NC(=O)C)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[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[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O)NC(=O)C)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[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[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[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O)NC(=O)C)O)O)NC(=O)C)O)O)O</smiles> is a branched amino oligosaccharide that is an octadecasaccharide derivative consisting of a linear trisaccharide of beta-D-mannose and two N-acetyl-beta-D-glucosamine residues all linked in sequence (1->4), to the mannosyl residue of which are linked two beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl linear heptasaccharide units [linked (1->3) and (1->6)], while to the N-acetyl-beta-D-glucosamine residue at the reducing end is linked (1->6) an alpha-L-fucose residue. It is an amino oligosaccharide and a glucosamine oligosaccharide.
The molecule <smiles>CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1O[C@@H]1[C@@H](CO)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)[C@H](NC(C)=O)[C@H]1O)C(O)=O</smiles> is A polyprenyl phospho oligosaccharide where beta-D-ManNAcA-(1->4)-D-GlcNAc comprises the oligosaccharide component and is linked via a diphosphate to a polyprenyl chain consisting of eleven prenyl units. It is a conjugate acid of beta-D-ManNAcA-(1->4)-alpha-D-GlcNAc-1-diphospho-ditrans,polycis-undecaprenol(3-). It is also related to or classified as polyprenyl phospho oligosaccharide.
The molecule <smiles>OCCC1=C([O-])C(=O)c2ccccc2C1=O</smiles> is an organic anion that is the monoanion obtained by the deprotonation of the 2-hydroxy group of 2-hydroxy-3-(2-hydroxyethyl)naphthalene-1,4-dione. It is also related to or classified as organic anion.
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)C4=CC=NC=C4</smiles> is N-[[(3R,9S,10S)-16-benzamido-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-9-yl]methyl]-N-methyl-4-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O=C(O)CCCCC=C=CC#CC#CC(O)CC</smiles> is Phomallenic acid A. It is also related to or classified as long-chain fatty acid .
The molecule <smiles>O[C@H]([C@@H](O)C(O)=O)C(O)=O</smiles> is the L-enantiomer of tartaric acid. It is a conjugate acid of L-tartrate(1-). It is also related to or classified as 2,3-dihydroxybutanedioic acid .
The molecule <smiles>CC1=CC2=C(C=C1C)N(C3=C(N2)C(=O)NC(=O)N3)C[C@@H]([C@@H]([C@@H](COP(=O)([O-])[O-])O)O)O</smiles> is dianion of reduced flavin mononucleotide arising from deprotonation of both phosphate OH groups. It has a role as a Saccharomyces cerevisiae metabolite and a cofactor. It is a conjugate base of a FMNH2. It is a conjugate acid of a FMNH2(3-).
The molecule <smiles>C(CC(=O)N[C@@H](CSN=O)C(=O)NCC(=O)O)[C@@H](C(=O)O)N</smiles> is a glutathione derivative that is glutathione in which the hydrogen attached to the sulfur has been replaced by sulfur has been replaced by a nitroso group. It has a role as a platelet aggregation inhibitor, a bronchodilator agent, a nitric oxide donor and a signalling molecule. It is a glutathione derivative and a nitrosothio compound. It is a conjugate acid of a S-nitrosoglutathione(1-) and a L-gamma-glutamyl-S-nitroso-D-cysteinylglycine(2-).
The molecule <smiles>[H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@]2(NC(=O)C1SC(S1)=C(C(N)=O)C([O-])=O)OC)C([O-])=O</smiles> is the dianion formed by removal of a proton from each of the carboxylic acid groups of cefotetan. It is also related to or classified as dicarboxylic acid dianion .
The molecule <smiles>OCC(=O)[C@H](O)[C@H](O)[C@H](O)COP(O)(O)=O</smiles> is A ketohexose monophosphate consisting of D-psicose having a phosphate group located at the 6-position. Its functional parent is D-psicose. It is a conjugate acid of D-psicose 6-phosphate(2-). It is also related to or classified as ketohexose monophosphate.
The molecule <smiles>CC(C)C1=C(C=C2C(=C1)CC[C@@H]3[C@]24CCC[C@@]3(CO[C@@H]4O)C)O</smiles> is an abietane diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has a role as a plant metabolite. It is a tetracyclic diterpenoid, an abietane diterpenoid and a cyclic ether.
The molecule <smiles>[Na+].OCCC1=C([O-])C(=O)c2ccccc2C1=O</smiles> is an organic sodium salt which is the monosodium salt of 2-hydroxy-3-(2-hydroxyethyl)naphthalene-1,4-dione. It is isolated from the aerial parts of Impatiens balsamina and acts as a selective inhibitor of cyclooxygenase 2 (COX-2) enzyme. It has the role of metabolite. It has the role of cyclooxygenase 2 inhibitor. It is also related to or classified as organic sodium salt.
The molecule <smiles>O=C1N2C(=NC3=C1C=CC=C3)[C@]4(NC([C@@H]2CC=5C=6C=CC=CC6NC45)=O)C(C)C</smiles> is Sartorymensin. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound.
The molecule <smiles>C[C@@H]([C@H](N)C(=O)N1CCCC1)c1nc(no1)-c1ccc(cc1)S(C)(=O)=O</smiles> is an N-acylpyrrolidine that is the pyrrolidine amide of (2S,3S)-2-amino-3-{3-[4-(methylsulfonyl)phenyl]-1,2,4-oxadiazol-5-yl}butanoic acid. It is also related to or classified as N-acylpyrrolidine, 1,2,4-oxadiazole.
The molecule <smiles>O1C(C=CC1C(C([O-])=O)Cl)=O</smiles> is A  monocarboxylic acid anion that is the conjugate base of 5-chloromuconolactone, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has the role of bacterial xenobiotic metabolite. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>C[N+]1(CCCC1)CCCCCCCCCCCCCCCC[N+]2(CCCC2)C.[Br-].[Br-]</smiles> is a quaternary ammonium salt that is the dibromide salt of 1,1'-hexadecane-1,16-diylbis(1-methylpyrrolidinium). It is a quaternary ammonium salt and an organic bromide salt. It contains a 1,1'-hexadecane-1,16-diylbis(1-methylpyrrolidinium).
The molecule <smiles>S(=O)(=O)(O)O.[C@]12(N(C(=C(CS1)CN3N(C(C=C3)=N)CCO)C(O)=O)C([C@H]2NC(=O)/C(/C4=CSC(=N4)N)=N\OC)=O)[H]</smiles> is cefoselis sulfate. Its functional parent is cefoselis. It is also related to or classified as azaheterocycle sulfate salt.
The molecule <smiles>[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2OP(O)(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)CO</smiles> is A lipid A comprising lipid IVA glycosylated with two 3-deoxy-D-manno-octulosonic acid (KDO) residues and carrying an additional palmitoleoyl group. It is a conjugate acid of (KDO)2-(palmitoleoyl)-lipid IVA(6-). It is also related to or classified as lipid As.
The molecule <smiles>C1=CN(C=N1)CC(O)(P(=O)(O)O)P(=O)(O)O</smiles> is an imidazole compound having a 2,2-bis(phosphono)-2-hydroxyethane-1-yl substituent at the 1-position. It has a role as a bone density conservation agent. It is a member of imidazoles and a 1,1-bis(phosphonic acid).
The molecule <smiles>[H]C(CO)(CCO)CC[C@@]1(C)[C@H](C)CC[C@@]2(C)C(=CCC[C@]12[H])C(O)=O</smiles> is A diterpenoid that is 3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid substituted by methyl groups at positions 5, 6 and 8a and a 5-hydroxy-3-(hydroxymethyl)pentyl group at position 5 (the 4aR,5S,6R,8aR stereoisomer). It is isolated from the whole plant of Ballota limbata (Syn.Otostegia limbata) and acts as a lipoxygenase inhibitor. It has the role of metabolite. It has the role of lipoxygenase inhibitor.  It is also related to or classified as diol . It is also related to or classified as diterpenoid . It is also related to or classified as octahydronaphthalenes, monocarboxylic acid, carbobicyclic compound.
The molecule <smiles>O=C1C2C3(C(OC(=O)CO)CC(CC)(C)C(C(C2(CCC3C)CC1)C)O)C</smiles> is Dihydropleuromutilin. It is also related to or classified as carboxylic ester . It is also related to or classified as carbotricyclic compound, cyclic ketone.
The molecule <smiles>C=1(N=C(C(=NC1C)C)C)C</smiles> is A member of the class of pyrazines that is pyrazine in which all four hydrogens have been replaced by methyl groups. An alkaloid extracted from Chuanxiong (Ligusticum  wallichii). It has the role of antineoplastic agent. It has the role of vasodilator agent. It has the role of platelet aggregation inhibitor. It has the role of neuroprotective agent. It has the role of apoptosis inhibitor. It has the role of bacterial metabolite. It is also related to or classified as alkaloid . It is also related to or classified as pyrazines.
The molecule <smiles>C1COCCC1CN2[C@@H]([C@@H](C23CN(C3)CC4=NC=CS4)C5=CC=CC=C5)CO</smiles> is [(2S,3S)-1-(4-oxanylmethyl)-3-phenyl-6-(2-thiazolylmethyl)-1,6-diazaspiro[3.3]heptan-2-yl]methanol. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C1CCC(CC1)N=C=O</smiles> is an isocyanate comprising a cyclohexane core with a single isocyanato substituent. It has a role as an allergen.
The molecule <smiles>C[C@H](CCCC(C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])[O-])O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C</smiles> is an S-acyl-4'-phosphopantetheine obtained by deprotonation of the phosphate OH groups of S-(3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl)-4'-phosphopantetheine; major species at pH 7.3. It is a conjugate base of a S-(3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl)-4'-phosphopantetheine.
The molecule <smiles>COc1cc(OC)c2c(OC)c3ccoc3nc2c1OC</smiles> is A quinoline alkaloid that is furo[2,3-b]quinoline bearing four methoxy substituents at positions 4, 5, 7 and 8. It has the role of plant metabolite. It is also related to or classified as quinoline alkaloid, aromatic ether, furoquinoline.
The molecule <smiles>[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]2OP(O)(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)CO</smiles> is A lipid A derivative, comprising lipid A glycosylated with two 3-deoxy-D-manno-octulosonic acid (KDO) residues and having the dodecanoyl group replaced by palmitoleoyl. It is a conjugate acid of (KDO)2-(palmitoleoyl-myristoyl)-lipid A(6-).  It is also related to or classified as tetradecanoate ester . It is also related to or classified as lipid As.
The molecule <smiles>[H]C1(CCOC1=O)CC[C@@]1(C)[C@H](C)CC[C@@]2(C)C(=CCC[C@]12[H])C(O)=O</smiles> is A diterpenoid that is 3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid substituted by methyl groups at positions 5, 6 and 8a and a 2-(2-oxotetrahydrofuran-3-yl)ethyl group at position 5 (the 4aR,5S,6R,8aR stereoisomer). It is isolated from the whole plant of Ballota limbata (Syn.Otostegia limbata) and acts as a lipoxygenase inhibitor. It has the role of metabolite. It has the role of lipoxygenase inhibitor.  It is also related to or classified as diterpenoid .  It is also related to or classified as gamma-lactone . It is also related to or classified as octahydronaphthalenes, monocarboxylic acid, carbobicyclic compound.
The molecule <smiles>Cl.[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@H](CC[C@]12C)OCCN(CC)CC</smiles> is A hydrochloride obtained by reaction of 3beta-(2-diethylaminoethoxy)androst-5-en-17-one with one equivalent of hydrochloric acid. It is a cholesterol synthesis and transport inhibitor. It has the role of Hedgehog signaling pathway inhibitor. It has the role of antiviral agent. It has the role of nicotinic antagonist. It has the role of EC 1.3.1.72 (Delta(24)-sterol reductase) inhibitor. It has the role of sterol biosynthesis inhibitor. It is also related to or classified as hydrochloride.
The molecule <smiles>O([C@@H]1[C@@H](N)C[C@@H](N)[C@H](O)[C@H]1O)[C@H]2O[C@@H]([C@@H](O)C[C@H]2N)CN</smiles> is Nebramine. It is also related to or classified as glycoside . It is also related to or classified as amino cyclitol.
The molecule <smiles>C1=COC(=C1)C(=O)[O-]</smiles> is a furancarboxylate that is the conjugate base of 2-furoic acid. It has a role as a Saccharomyces cerevisiae metabolite, a human xenobiotic metabolite and a bacterial xenobiotic metabolite. It is a conjugate base of a 2-furoic acid.
The molecule <smiles>O=C(NC1=C(OC)C=CC(=C1)[C@@H](O)[C@H](O)C)C</smiles> is (-)-Agaridiol. It is also related to or classified as anilide . It is also related to or classified as acetamides.
The molecule <smiles>CCCCCCCCCCCCCCCCCC[C@@H](C)/C=C(\\C)/C(=O)O[C@H]1[C@@H]([C@H](O[C@@H]([C@@H]1OC(=O)CCCCCCCCCCCCCCC)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)OS(=O)(=O)O)CO)O</smiles> is a sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with palmitic acid, and at the 3-position with (2E,4R)-2,4-dimethyldocos-2-enoic acid. It is a sulfoglycolipid and a polyacyl alpha,alpha-trehalose derivative. It derives from an alpha,alpha-trehalose.
The molecule <smiles>CC(=C)[C@H]1CC(=O)C(C)=C(C)C1</smiles> is A carvone compound comprising (R)-carvone having a 3-methyl substituent. It is also related to or classified as carvones.
The molecule <smiles>CCC(=O)N1CC2(C1)[C@@H]([C@H](N2C(=O)NC(C)C)CO)C3=CC=CC=C3</smiles> is (2S,3R)-2-(hydroxymethyl)-6-(1-oxopropyl)-3-phenyl-N-propan-2-yl-1,6-diazaspiro[3.3]heptane-1-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C\N=[N+](/[O-])CC[C@H](N)C(O)=O</smiles> is A non-proteinogenic alpha-amino acid that is (2S)-2-aminobutanoic acid substituted by a (Z)-methyl-NNO-azoxy moiety at position 4. It is an antibiotic isolated from the culture broth of Bacillus cereus and exhibits antifungal activity. It has the role of antimicrobial agent. It has the role of antifungal agent. It has the role of bacterial metabolite. It is also related to or classified as azoxy compound, non-proteinogenic alpha-amino acid.
The molecule <smiles>O=C(OC)[C@H](OC[C@H]1C(=C)CC[C@@H]2[C@@]1(CCC[C@]2(COC(=O)C)C)C)[C@H](C(=O)OC)CC(=O)O</smiles> is Cryptoporic acid Q. Its functional parent is tetracarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC)COP(=O)([O-])[O-]</smiles> is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-linoleoyl-2-oleoyl-sn-glycero-3-phosphate. It is a conjugate base of a 1-linoleoyl-2-oleoyl-sn-glycero-3-phosphate.
The molecule <smiles>CNC1=C(C(=O)C(O1)C2=CC=CC=C2)C3=CC(=CC=C3)C(F)(F)F</smiles> is a member of the class of furans that is furan-3(2H)-one which is substituted at positions 2, 4, and 5 by phenyl, m-(trifluoromethyl)phenyl, and methylamino groups, respectively. It is a member of furans, a cyclic ketone, a secondary amino compound and a member of (trifluoromethyl)benzenes.
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)CCCCCCCCC(=O)[O-])O</smiles> is an acyl-CoA oxoanion that is the pentaanion of decanedioyl-CoA, arising from deprotonation of the phosphate, diphosphate and carboxylic acid OH groups. It is a conjugate base of a decanedioyl-CoA.
The molecule <smiles>[Na+].[Na+].[H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@]2(NC(=O)C1SC(S1)=C(C(N)=O)C([O-])=O)OC)C([O-])=O</smiles> is the disodium salt of cefotetan. It has the role of antibacterial drug. It is also related to or classified as organic sodium salt.
The molecule <smiles>CC(C)[C@@H]1CC=C(C)C(=O)C1</smiles> is A dihydrocarvone compound having the exocyclic isopropenyl double bond reduced and (R)-configuration. It has the role of allergen. It is also related to or classified as dihydrocarvones.
The molecule <smiles>OC[C@@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)c(O)c2)[C@H](O)[C@H]1O</smiles> is A quercetin O-glycoside in which an alpha-L-arabinofuranosyl residue is attached at position 3 of quercetin via a glycosidic linkage. It is isolated particularly from Juglans regia and Foeniculum vulgare. It has the role of hepatoprotective agent. It has the role of plant metabolite. It is also related to or classified as alpha-L-arabinofuranoside . It is also related to or classified as tetrahydroxyflavone . It is also related to or classified as monosaccharide derivative, quercetin O-glycoside.
The molecule <smiles>O=C1N2C(C(=O)NC1C(C)C)CCC2</smiles> is Cyclo(D-Val-L-Pro). Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C(=C(\\C=C(\\C(=O)[O-])/[O-])/C(=O)[O-])\\C(=O)O</smiles> is a tricarboxylic acid trianion resulting from deprotonation of the three carboxy groups of (2Z,4E)-4-carboxy-2-hydroxyhexa-2,4-dienedioic acid. It is a conjugate base of a (2Z,4E)-4-carboxy-2-hydroxyhexa-2,4-dienedioic acid.
The molecule <smiles>C1=CC2=C(C(=C1)O)C(=CN2)C/C(=N/OS(=O)(=O)O)/S[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O</smiles> is an indolylmethylglucosinolic acid that is glucobrassicin bearing a hydroxy substituent at position 4 on the indole ring. It is an indolyl carbohydrate and an indolylmethylglucosinolic acid. It derives from a glucobrassicin. It is a conjugate acid of a 4-hydroxyglucobrassicin(1-).
The molecule <smiles>CC(SC#N)C1CC(C)(C)OC1=O</smiles> is A butan-4-olide having a 1-thiocyanatoethyl group at the 3-position and two methyl substituents at the 5-position.  It is also related to or classified as thiocyanates . It is also related to or classified as butan-4-olide.
The molecule <smiles>[H][C@@]12[C@H](O)[C@H](C)C[C@H](O)[C@@]1([H])[C@](C)(C(=O)\C=C/O)C([C@H](C)CCCCCC)=C(O)C2=O</smiles> is A carbobicyclic compound that is 4a,5,6,7,8,8a-hexahydronaphthalen-1(4H)-one substituted by hydroxy groups at positions 2, 5 and 8, a (2Z)-3-hydroxyprop-2-enoyl group at position 4, methyl groups at positions 4 and 7 and a 2R-octan-2-yl group at position 3 (the 4S,4aR,5S,7R,8R,8aS stereoisomer). It is isolated from the fermentation extracts of Sporormiella australis and exhibits antifungal activity by interfering with the fungal lipid metabolism. It has the role of metabolite. It has the role of antifungal agent. It has the role of EC 2.3.1.24 (sphingosine N-acyltransferase) inhibitor. It has the role of HIV-1 integrase inhibitor. It is also related to or classified as enol . It is also related to or classified as secondary alcohol .  It is also related to or classified as enone . It is also related to or classified as carbobicyclic compound.
The molecule <smiles>C/C=C\\C(=O)O</smiles> is a but-2-enoic acid having a cis- double bond at C-2. It is a conjugate acid of an isocrotonate.