mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>[H][C@]1(CC2C[C@H](OC)OC2O1)[C@@]1(C)[C@H](C)C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@]1([H])C[C@@H](O)[C@H](OC(=O)C(C)CC)[C@]21CO1</smiles> is A  diterpenoid isolated from Ajuga lupulina and has been shown to exhibit anti-inflammatory and antibacterial activities. It has the role of metabolite. It has the role of antibacterial agent. It has the role of cyclooxygenase 2 inhibitor. It has the role of cyclooxygenase 1 inhibitor. It has the role of anti-inflammatory agent. It is also related to or classified as diterpenoid . It is also related to or classified as epoxide . It is also related to or classified as acetate ester . It is also related to or classified as furofuran.
The molecule <smiles>[O-]C(=O)\C=C\c1c[nH]cn1</smiles> is A urocanate obtained by deprotonation of the carboxy group of trans-urocanic acid; major species at pH 7.3. It has the role of human metabolite. It is also related to or classified as urocanate .
The molecule <smiles>CCOC(=O)C1=CC=CC=C1N=NC2=C(C(=C(N2)/C=C\\3/C(=C(C(=O)N3)C)C=C)C)CCC(=O)O</smiles> is a synthetic dipyrrin derived from rings A and D of bilirubin IXalpha in which C-9 carries a 2-[2-(ethoxycarbonyl)phenyl]diazenyl substituent. It is an azo compound and a member of dipyrrins.
The molecule <smiles>CC(=O)OCC[C@@H]1[C@H](OC2=C1C(=C3C(=C2)C(=O)C4=C(C3=O)C(=CC(=C4)O)O)[O-])O</smiles> is a phenolate anion obtained by deprotonation of the 8-hydroxy group of (2S-3S)-versiconal hemiacetal acetate. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a (2S,3S)-versiconal hemiacetal acetate.
The molecule <smiles>CC[C@H](C)C(=O)OCCCc1cc(OC)c2oc(cc2c1)-c1ccc2OCOc2c1</smiles> is A fatty acid ester obtained by the formal condensation of  (S)-2-methylbutyric acid with  egonol. It has been isolated from the fruits of Styrax agrestis. It has the role of plant metabolite. Its functional parent is (S)-2-methylbutyric acid. Its functional parent is egonol.  It is also related to or classified as fatty acid ester . It is also related to or classified as aromatic ether, benzodioxoles, 1-benzofurans.
The molecule <smiles>C[NH+](C)[C@H]1[C@@H]2C[C@@H]3CC4=C(C=CC(=C4C(=C3C(=O)[C@@]2(C(=C(C1=O)C(=O)N)[O-])O)O)O)N(C)C</smiles> is a zwitterion obtained by transfer of a proton from the 2-hydroxy group to the 1-amino group of minocycline. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a zwitterion and an a tetracycline zwittterion. It is a conjugate acid of a minocycline(1-). It is a tautomer of a minocycline.
The molecule <smiles>[H]n1cc(C2=N[C@@H](CS2)C(O)=O)c2ccccc12</smiles> is the (R)-enantiomer of dihydrocamalexic acid. It is a conjugate acid of (R)-dihydrocamalexate. It is also related to or classified as dihydrocamalexic acid .
The molecule <smiles>CCCCCCCCCCCCCC(C)C(O)C(O)=O</smiles> is A branched, alpha-hydroxy fatty acid comprising a C16 chain carrying a methyl branch at position 3. Its functional parent is hexadecanoic acid. It is also related to or classified as 2-hydroxy fatty acid . It is also related to or classified as long-chain fatty acid . It is also related to or classified as branched-chain fatty acid.
The molecule <smiles>CCOC(COC(=O)C[C@H]1\C(=C/C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C1C(=O)OC)c1ccc(O)c(O)c1</smiles> is A secoiridoid glycoside isolated from Ligustrum lucidum which has been shown to exhibit antioxidant activity against hemolysis of red blood cells induced by free radicals. It has the role of antioxidant. It has the role of antiviral agent. It has the role of plant metabolite. It is also related to or classified as beta-D-glucoside . It is also related to or classified as methyl ester .  It is also related to or classified as catechols . It is also related to or classified as pyrans, secoiridoid glycoside, monosaccharide derivative, monoterpene glycoside.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)OC)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is 4-methoxy-N-[(4R,7S,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H]1CC[C@@H]2[C@]13CC(C[C@H]3C=C2C=O)(C)C</smiles> is an enal that is pentalen-13-ol in which the primary hydroxy group hax been oxidised to the corresponding aldehyde. It is an enal and a sesquiterpenoid. It derives from a pentalenene.
The molecule <smiles>C[C@@H]1[C@H]2C[C@@H]([C@@](C[C@H]2OC1=O)(C)O)O</smiles> is a monoterpenoid that is hexahydro-1-benzofuran-2-one carrying two methyl substituents at positions 3 and 6 as well as two hydroxy substituents at positions 5 and 6 (the 3R,3aR,5S,6S,7aR-diastereomer). It has a role as a plant metabolite. It is a monoterpenoid, a member of benzofurans, a gamma-lactone and a diol.
The molecule <smiles>CCCCCCCCCCCCCCC[C@@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H]1CC=CC(=O)O1)O)O)O)O)OC(=O)C</smiles> is a member of the class of 2-pyranones that is 5,6-dihydro-2H-pyran-2-one substituted by a 10-(acetyloxy)-2,4,6,8-tetrahydroxypentacosyl group at position 6.It has been isolated from Cryptocarya species. It has a role as a plant metabolite. It is an acetate ester, a member of 2-pyranones and a tetrol.
The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OCCCc1ccc2oc(cc2c1)-c1ccc2OCOc2c1</smiles> is A fatty acid ester that is egonol oleate in which the methoxy group at position 7 is replaced by a hydrogen. Isolated from the fruits of Styrax agrestis, it exhibits inhibitory activity against acetylcholinesterase. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor. It has the role of plant metabolite. Its functional parent is egonol oleate. It is also related to or classified as fatty acid ester . It is also related to or classified as benzodioxoles, 1-benzofurans.
The molecule <smiles>CCCCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O</smiles> is A member of the class of dihydroxy-1,4-benzoquinones that is 2,5-dihydroxy-1,4-benzoquinone which is substituted by an undecyl group at position 3. Isolated from Lysimachia punctata and Embelia ribes, it exhibits antimicrobial, antineoplastic and inhibitory activity towards hepatitis C protease. It has the role of antimicrobial agent. It has the role of antineoplastic agent. It has the role of hepatitis C protease inhibitor. It has the role of plant metabolite. It is also related to or classified as dihydroxy-1,4-benzoquinones.
The molecule <smiles>CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC)OP(O)(O)=O</smiles> is an N-acyl-D-glucosamine 1-phosphate where the N-acyl group is (R)-3-hydroxytetradecanoyl and carrying an additional (R)-3-hydroxytetradecanoyl group at the 3-position. It has the role of Escherichia coli metabolite. It is a conjugate acid of lipid X(2-). It is also related to or classified as N-acyl-D-glucosamine 1-phosphate.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@@H](C(=O)[O-])[NH3+])OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a phosphatidylserine 34:2 that is the conjugate base of 1-palmitoyl-2-linoleoyl-sn-glycero-3-phospho-L-serine, in which the carboxy and phosphate groups are anionic and the amino group is cationic.
The molecule <smiles>C[C@@H]1[C@H](CN(C(=O)C2=CC=CC(=C2OCC[C@H]3CC[C@@H]([C@@H](O3)CN(C1=O)C)OC)C#N)C)OC</smiles> is LSM-37979. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CC=C2C(=C1)C=CC(=N2)/C=C/C3=CC=CC=C3O.Cl</smiles> is a hydrochloride salt resulting from the formal reaction of equimolar amounts of quininib and hydrogen chloride. It is an anti-angiogenic compound that exerts a dose-dependent antagonism of the cysteinyl leukotriene pathway, preferentially antagonising cysteinyl leukotriene receptor 1. It has a role as an angiogenesis inhibitor. It contains a quininib(1+).
The molecule <smiles>[H][C@@]1(CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@]1([H])C[C@@H]3O)[C@H](C)CCC(O)=O</smiles> is A  tetracyclic triterpenoid that is 25,26,27-trinorlanost-8-en-24-oic acid substituted by hydroxy groups at positions 3 and 7 and oxo groups at positions 11 and 15 respectively (the 3beta,5alpha,7beta stereoisomer). Isolated from the fruiting bodies of Ganoderma lucidum, it exhibits cytotoxicity against tumour cells. It has the role of metabolite. It has the role of antineoplastic agent. It has the role of EC 3.1.1.8 (cholinesterase) inhibitor.  It is also related to or classified as secondary alcohol . It is also related to or classified as tetracyclic triterpenoid, dioxo monocarboxylic acid, cyclic terpene ketone.
The molecule <smiles>O[C@@]1([C@@]2([C@]([C@H](O)C1)(C(=CO[C@H]2O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO)C(OC)=O)[H])[H])C</smiles> is Shanzhiside methyl ester. It is also related to or classified as glycoside . It is also related to or classified as iridoid monoterpenoid.
The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C3=NC=NC(=C3NC2=O)N)COP(=O)([O-])[O-])O</smiles> is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of 8-oxo-dAMP. It is a conjugate base of an 8-oxo-dAMP.
The molecule <smiles>C1=CC2=NC(=O)C(=C2C=C1Cl)C3=C(N(C(=S)S3)CCC(=O)O)O</smiles> is a member of the class of oxindoles that is 5-chloro-oxindole in which the methylene hydrogens at position 3 have been replaced by an N-(2-carboxyethyl)rhodanin-5-ylidene group. It has a role as an antineoplastic agent. It is a member of oxindoles, an organochlorine compound, a thiazolidinone and a monocarboxylic acid. It derives from a 3-methyleneoxindole and a rhodanine.
The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OCCCc1cc(OC)c2oc(cc2c1)-c1ccc2OCOc2c1</smiles> is A fatty acid ester obtained by the formal condensation of egonol with oleic acid. It has been isolated from the fruits of Styrax agrestis. It has the role of plant metabolite. Its functional parent is oleic acid. Its functional parent is egonol.  It is also related to or classified as fatty acid ester . It is also related to or classified as aromatic ether, benzodioxoles, 1-benzofurans.
The molecule <smiles>C1=CC=C2C(=C1)C=NC=N2</smiles> is a mancude organic heterobicyclic parent that is naphthalene in which the carbon atoms at positions 1 and 3 have been replaced by nitrogen atoms. It is a mancude organic heterobicyclic parent, a member of quinazolines, an azaarene and an ortho-fused heteroarene.
The molecule <smiles>C[C@]12CC[C@@](C[C@H]1[C@@]3(CC[C@]4(C5=CC(=C(C(=C5C(=O)C=C4[C@]3(CC2)C)C=O)O)O)C)C)(C)C(=O)O</smiles> is a carbopolycyclic compound with formula C29H36O6, originally isolated from Tripterygium wilfordii. It has a role as a plant metabolite, an EC 2.4.1.17 (glucuronosyltransferase) inhibitor, an immunosuppressive agent, an anti-inflammatory agent and a nephroprotective agent. It is a carbopolycyclic compound, an enone, a cyclic ketone, an arenecarbaldehyde, an oxo monocarboxylic acid and a member of benzenediols.
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)/C=C/C4=CC=C(C=C4)O)O</smiles> is the S-(4-coumaroyl) derivative of coenzyme A. It is a 2-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from a 4-coumaric acid and a cinnamoyl-CoA. It is a conjugate acid of a 4-coumaroyl-CoA(4-).
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@@]6(C[C@@H]([C@H]([C@@H](O6)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)[O-])O)O[C@H]7[C@H]([C@@H]([C@@H]([C@@H](O7)C)O)O)O)NC(=O)C)O)CO)O[C@H]8[C@H]([C@H](O[C@H]([C@@H]8O)O[C@@H]9[C@H](OC([C@@H]([C@H]9O)NC(=O)C)O)CO)CO)O)NC(=O)C)O)O)O</smiles> is a carbohydrate acid derivative anion resulting from the deprotonation of the carboxy group of alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc. The major species at pH 7.3 It is a monocarboxylic acid anion and a carbohydrate acid derivative anion. It derives from an alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc(1-). It is a conjugate base of an alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc.
The molecule <smiles>[H][C@@]1(CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@]1([H])CC3=O)[C@H](C)CC\C=C(/C)C=O</smiles> is A tetracyclic triterpenoid that is lanosta-8,24-dien-26-al substituted by a beta-hydroxy group at position 3 and an oxo group at position 7. Isolated from Ganoderma lucidum and Ganoderma pfeifferi, it exhibits cytotoxic activity. It has the role of metabolite. It has the role of antineoplastic agent. It is also related to or classified as aldehyde .  It is also related to or classified as secondary alcohol . It is also related to or classified as tetracyclic triterpenoid, cyclic terpene ketone.
The molecule <smiles>CC[C@]12C[C@@](C3=NC4=C([C@]35[C@H]1N(CC5)CC=C2)C=CC(=C4)OC)(C(=O)OC)O</smiles> is a monoterpenoid indole alkaloid that is a reactive intermediate in the biosynthesis of vindoline by Catharanthus roseus. It has a role as a plant metabolite. It is a monoterpenoid indole alkaloid, an organic heteropentacyclic compound, a methyl ester, an aromatic ether, a tertiary alcohol and a tertiary amino compound. It derives from a 16-hydroxytabersonine. It is a conjugate base of a (3R)-1,2-didehydro-3-hydroxy-16-methoxy-2,3-dihydrotabersoninium.
The molecule <smiles>C[S+](C)CCO</smiles> is a sulfonium compound that is mercaptoethanol bearing two S-methyl substituents. It is a sulfonium compound, an organic cation and a primary alcohol. It derives from a mercaptoethanol.
The molecule <smiles>CCCCC\C=C/C\C=C/CCCCCCCC(=O)OCCCc1ccc2oc(cc2c1)-c1ccc2OCOc2c1</smiles> is A fatty acid ester that is egonol-9(Z),12(Z)linoleate in which the methoxy group at position 7 is replaced by a hydrogen. Isolated from the fruits of Styrax agrestis, it exhibits inhibitory activity against acetylcholinesterase. It has the role of plant metabolite. Its functional parent is linoleic acid. Its functional parent is egonol-9(Z),12(Z)linoleate. It is also related to or classified as polyunsaturated fatty ester, benzodioxoles, 1-benzofurans.
The molecule <smiles>C[C@H](N)Cc1ccccc1</smiles> is A 1-phenylpropan-2-amine that has S configuration. It has the role of sympathomimetic agent. It has the role of adrenergic uptake inhibitor. It has the role of adrenergic agent. It has the role of dopaminergic agent. It has the role of neurotoxin. It has the role of dopamine uptake inhibitor. It is also related to or classified as 1-phenylpropan-2-amine .
The molecule <smiles>C[C@H]1[C@H]2C=C[C@@]3(CO3)[C@](O2)(O[C@@H]1[C@H](C)/C=C(\\C)/C=C/C(=C\\4/C(=O)[C@@H](N(C4=O)[C@@H]5CC[C@@H]([C@@H](O5)C)O)[C@H](C)C(=O)NC)/O)C</smiles> is a monocarboxylic acid amide that is a broad-spectrum antibiotic produced by Streptomyces lydicus. It has a role as an antimicrobial agent, an EC 2.7.7.6 (RNA polymerase) inhibitor and a bacterial metabolite. It is a monocarboxylic acid amide, an enol, a pyrrolidinone, a N-glycosyl compound, a bridged compound, a cyclic ketal, a spiro-epoxide and an organic heterobicyclic compound.
The molecule <smiles>[C@@H]1(OCC[C@@H](CCC[C@H](C)CCC[C@@H](CCCC(C)CCC(CCC[C@H](CCC[C@H](CCC[C@H](CCOC1)C)C)C)C)C)C)CO</smiles> is macrocyclic archaeol. Its functional parent is 2,3-di-O-phytanyl-sn-glycerol. It is also related to or classified as dialkylglycerol.
The molecule <smiles>OC(=O)[C@@H](COP(O)(O)=O)OP(O)(O)=O</smiles> is the D-enantiomer of  2,3-bisphosphoglyceric acid. It has the role of mouse metabolite. It has the role of human blood serum metabolite. Its functional parent is D-glyceric acid. It is a conjugate acid of 2,3-bisphosphonato-D-glycerate(5-). It is also related to or classified as 2,3-bisphosphoglyceric acid .
The molecule <smiles>C=1(C=CC=CC1)C=2C(=C(C=CC2)O)O</smiles> is A member of the class of  hydroxybiphenyls that is 1,1'-biphenyl substituted by hydroxy groups at positions 2 and 3. It is also related to or classified as hydroxybiphenyls . It is also related to or classified as catechols .
The molecule <smiles>CC1(C)C(=O)CC[C@@]2(C3=C(C(C[C@@]12[H])=O)[C@@]4(CC[C@@]([C@@]4(C)CC3)([C@@H](CC/C=C(/C=O)\C)C)[H])C)C</smiles> is A tetracyclic triterpenoid that is  lanosta-8,24-dien-26-al substituted by oxo groups at positions 3 and 7. Isolated from Ganoderma lucidum and Ganoderma pfeifferi, it exhibits antiviral and cytotoxic activities. It has the role of metabolite. It has the role of antineoplastic agent. It has the role of anti-HSV agent.  It is also related to or classified as 3-oxo-5alpha-steroid .   It is also related to or classified as 7-oxo steroid . It is also related to or classified as steroid aldehyde, tetracyclic triterpenoid, cyclic terpene ketone.
The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)N)COP(=O)([O-])OP(=O)([O-])OP(=O)(O)[O-])O</smiles> is a 2'-deoxyribonucleoside triphosphate oxoanion that is a trianion of dGTP arising from partial deprotonation of the triphosphate OH groups. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a dGTP. It is a conjugate acid of a dGTP(4-).
The molecule <smiles>CCCCC\C=C/C\C=C/CCCCCCCC(=O)OCCCc1cc(OC)c2oc(cc2c1)-c1ccc2OCOc2c1</smiles> is A fatty acid ester obtained by the formal condensation of egonol with linoleic acid. Isolated from the fruits of Styrax agrestis, it exhibits inhibitory activity against acetylcholinesterase. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor. It has the role of plant metabolite. Its functional parent is linoleic acid. Its functional parent is egonol. It is also related to or classified as polyunsaturated fatty ester, aromatic ether, benzodioxoles, 1-benzofurans.
The molecule <smiles>CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is an acyl-CoA(4-) species arising from deprotonation of the phosphate and diphosphate OH groups of decanoyl-CoA. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a saturated fatty acyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of a decanoyl-CoA.
The molecule <smiles>OC(=O)C(Cl)=C(Cl)C(Cl)=C(Cl)C(O)=O</smiles> is tetrachloromuconic acid. It is a conjugate acid of tetrachloromuconate(2-). It is also related to or classified as chloromuconic acid.
The molecule <smiles>[H][C@@]12CCCN1C(=O)[C@H](NC(=O)[C@@H](NC(=O)c1ccc(C)c3oc4c(C)c(=O)c(N)c(C(=O)N[C@H]5[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@]6([H])CCCN6C(=O)[C@H](NC5=O)C(C)C)c4nc13)[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C2=O)C(C)C</smiles> is actinomycin D. It has the role of mutagen. It is also related to or classified as actinomycin .
The molecule <smiles>CC1=C(C(=O)C2=CC=CC=C2C1=O)C/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CO</smiles> is a prenylnaphthoquinone obtained by hydroxylation of one of the terminal methyl groups of menaquinone-4. It has a role as a human metabolite. It is a prenylnaphthoquinone and a primary alcohol. It derives from a menatetrenone.
The molecule <smiles>CCC(=O)N1CC2(C1)[C@H]([C@H](N2CC3CCCC3)CO)C4=CC=C(C=C4)C=CC</smiles> is LSM-37980. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)F)C(=O)N(C[C@@H]1OC)C)C)CC4CC4</smiles> is N-[(5R,6S,9R)-8-(cyclopropylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-fluorobenzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@]12C[C@@H](\C=C\C=C\C=C\C(O)=O)[C@@]3(C(=O)O[C@H](CSC[C@@H](NC(C)=O)C(O)=O)C3=O)C(=O)[C@]1(C)[C@@]1([H])C[C@@H](OC(C)=O)[C@H](C)[C@@H](O)[C@]1([H])C=C2</smiles> is an organic heterotetracyclic compound isolated from the bacterial strain Streptomyces lucensis MA7349 and has been shown to exhibit antibacterial activity. It has the role of antimicrobial agent. It has the role of antibacterial agent. It has the role of bacterial metabolite. It is also related to or classified as organic sulfide .     It is also related to or classified as acetate ester . It is also related to or classified as ketolactone . It is also related to or classified as acetamides, dicarboxylic acid, oxaspiro compound, organic heterotetracyclic compound.
The molecule <smiles>CC1=CC(=O)NO1</smiles> is a member of the class of isoxazoles carrying hydroxy and methyl substituents at positions 3 and 5 respectively. It is used worldwide as a systemic soil and seed fungicide for the control of diseases caused by Fusarium, Aphanomyces, Pythium, and Corticium spp. in rice, sugarbeet, fodderbeet, vegetables, cucurbits, and ornamentals. It has a role as an antifungal agrochemical. It is a member of isoxazoles and a heteroaryl hydroxy compound.
The molecule <smiles>CC(C(C)(C)C(=O)O)O</smiles> is a 3-hydroxy monocarboxylic acid that is 2,2-dimethylbutyric acid carrying a single hydroxy substituent at position 3. It has a role as a rat metabolite and a drug metabolite.
The molecule <smiles>CCCCCCCCCCCCCCC\C=C/CCCCC(N)=O</smiles> is 6-cis-Docosenamide. It has the role of metabolite. It is also related to or classified as primary fatty amide .
The molecule <smiles>OC(C(O)C([O-])=O)C([O-])=O</smiles> is A tartaric acid anion that is the conjugate base of 3-carboxy-2,3-dihydroxypropanoate. It has the role of plant metabolite. It has the role of human xenobiotic metabolite.  It is also related to or classified as C4-dicarboxylate . It is also related to or classified as tartrate.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)[C@H](C)CO)C)CN(C)CC4CCCCC4</smiles> is 1-[(3R,9R,10R)-9-[[cyclohexylmethyl(methyl)amino]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]-3-(4-fluorophenyl)urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1(C2CCC1(C(=O)C2=O)C)C</smiles> is a bornane monoterpenoid that is bicyclo[2.2.1]heptane substituted by methyl groups at positions 1, 7 and 7 and oxo groups at positions 2 and 3. It is a bornane monoterpenoid and a carbobicyclic compound.
The molecule <smiles>CC(C(O)=O)C(C)(O)C(O)=O</smiles> is A 2-hydroxydicarboxylic acid that is malic acid substituted by methyl groups at positions 2 and 3. Its functional parent is malic acid. It is a conjugate acid of 2,3-dimethylmalate(2-). It is also related to or classified as 2-hydroxydicarboxylic acid.
The molecule <smiles>COc1cc2C[C@@H](C)[C@@H](C)[C@@H](OC(=O)\C=C\c3ccccc3)c3cc4OCOc4c(OC)c3-c2c(O)c1OC</smiles> is A lignan isolated from the roots and stems of Kadsura longipedunculata and has been shown to exhibit inhibitory activity against HIV-1 protease. It has the role of metabolite. It has the role of HIV protease inhibitor. It is also related to or classified as lignan . It is also related to or classified as aromatic ether, cinnamate ester, organic heterotetracyclic compound.
The molecule <smiles>CCCNC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)C(=O)C3CCCCC3)C</smiles> is 1-[(4R,7S,8R)-5-[cyclohexyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)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)C)O)O)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)O[C@@]1(CC[C@@H](C)CO)O</smiles> is a steroid saponin that is protodioscin lacking the 26-O-glucosyl moiety. It has a role as a metabolite. It is a steroid saponin, a trisaccharide derivative, a pentacyclic triterpenoid and a cyclic hemiketal. It derives from a diosgenin. It derives from a hydride of a spirostan.