mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC(C)O[Si](C)(C)C</smiles> is a silyl ether that is isopropanol in which the hydroxyl hydrogen is replaced by a trimethylsilyl group. It derives from a propan-2-ol.
The molecule <smiles>COc1ccc(cc1O)C([O-])=O</smiles> is A monohydroxybenzoate that is the conjugate base of 3-hydroxy-4-methoxybenzoic acid, arising from deprotonation of the carboxy group. It is also related to or classified as methoxybenzoate, monohydroxybenzoate.
The molecule <smiles>C[C@@H]1C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@H]([C@@H](CC[C@]22CO2)OC(C)=O)[C@@]1(C)C[C@H](OC(C)=O)C1=CC(=O)OC1</smiles> is A diterpene lactone isolated from the whole plants of Ajuga ciliata. It has the role of plant metabolite.  It is also related to or classified as acetate ester .  It is also related to or classified as butenolide . It is also related to or classified as spiro-epoxide, diterpene lactone.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)CC3=CC=CC=C3</smiles> is N-[[(3R,9R,10S)-16-(dimethylamino)-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-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>CC1(CCC=C(C1)[C@H]2CCC(=CC2)CO)C</smiles> is a sesquiterpenoid that is (S)-beta-macrocarpene in which a hydrogen of the methyl group that is attached to a double bond has been replaced by a hydroxy group. The first step in the biosynthesis of the sesquiterpene phytoalexin zealexin A1 from (S)-beta-macrocarpene in maize. It is a primary allylic alcohol and a sesquiterpenoid. It derives from a (S)-beta-macrocarpene.
The molecule <smiles>CCCCCCCCCCCCCCC\C=C\C(=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 octadecenoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of trans-2-octadecenoic acid. It has the role of mouse metabolite. It has the role of Saccharomyces cerevisiae metabolite. It has the role of Escherichia coli metabolite. It has the role of human metabolite. Its functional parent is trans-octadec-2-enoic acid. It is a conjugate acid of trans-2-octadecenoyl-CoA(4-). It is also related to or classified as octadecenoyl-CoA . It is also related to or classified as trans-2-enoyl-CoA . It is also related to or classified as 11,12-saturated fatty acyl-CoA .
The molecule <smiles>CCOP(=S)(OCC)OC1=NOC(=C1)C2=CC=CC=C2</smiles> is an organic thiophosphate that is O,O-diethyl hydrogen phosphorothioate in which the hydrogen of the hydroxy group is replaced by a 5-phenyl-1,2-oxazol-3-yl group. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and an agrochemical. It is an organic thiophosphate and an organothiophosphate insecticide. It derives from a 5-phenylisoxazol-3-ol.
The molecule <smiles>CC1(NCCS1)C(=O)N</smiles> is a thiazolidinecarboxamide that is 1,3-thiazolidine-2-carboxamide substituted by a methyl group at position 2. It has a role as a human metabolite. It derives from a hydride of a 1,3-thiazolidine.
The molecule <smiles>[Na+].O=Cl([O-])(=O)=O</smiles> is an inorganic sodium salt comprising equal numbers of sodium and perchlorate ions. It is also related to or classified as inorganic sodium salt.
The molecule <smiles>CC(=O)N(O)CCCC[C@H](NC(=O)CC(O)(CC([O-])=O)C([O-])=O)C([O-])=O</smiles> is A tricarboxylic acid trianion obtained by deprotonation of the three carboxy groups of N(alpha)-citryl-N(epsilon)-acetyl-N(epsilon)-hydroxylysine. It is also related to or classified as tricarboxylic acid trianion.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C</smiles> is 4-(dimethylamino)-N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(methylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C\C=C(/C)C(=O)O[C@@H]1CC[C@]2(CO2)[C@]2(COC(C)=O)[C@H](C[C@@H](C)[C@](C)(C[C@H](OC(C)=O)C3=CC(=O)OC3)[C@@H]12)OC(C)=O</smiles> is A diterpene lactone isolated from the whole plants of Ajuga ciliata. It has the role of plant metabolite.  It is also related to or classified as acetate ester .  It is also related to or classified as butenolide . It is also related to or classified as enoate ester . It is also related to or classified as spiro-epoxide, diterpene lactone.
The molecule <smiles>NCC(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12</smiles> is an organophosphate oxoanion obtained by removal of the proton from the phosphate group of glycyl-AMP. Its functional parent is adenosine 5'-monophosphate. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>NC1(CC1)P(O)(O)=O</smiles> is A member of the class of phosphonic acids that is phosphonic acid in which the hydrogen attached to the phosphorus is substituted by a 1-aminocyclopropyl group. Its functional parent is phosphonic acid. It is a conjugate acid of 1-aminocyclopropylphosphonate(1-). It is also related to or classified as phosphonic acids.
The molecule <smiles>CC(=C)C1CCC(C(C1C2=CNC3=CC=CC=C32)[N+]#[C-])(C)C=C.CC1(C2CCC(C(C2C3=CNC4=CC=CC1=C43)[N+]#[C-])(C)C=C)C</smiles> is any member of large group of hapalindole-type alkaloids that are bioactive metabolites of the Subsection V (formerly order Stigonematales)in the phylum Cyanobacteria which have either a tetracyclic structure based on 10-isocyano-6,6,9-trimethyl-9-vinyl-2,6,6a,7,8,9,10,10a-octahydronaphtho[1,2,3-cd]indole, or a tricyclic structure resulting from the cleavage of the bond linking the indole ring to the dimethyl-substituted carbon. It has a role as a bacterial metabolite.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2C(=O)O)O[C@H]3[C@H]([C@H](O[C@H]([C@@H]3O)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@@H]5CO[C@H]([C@@H]([C@H]5O)O)O)CO)O)CO)O)O)O)CO)OS(=O)(=O)O)O</smiles> is an amino pentasaccharide comprising an N-acetylated galactosamine residue, sulfated on O-4, a glucuronic acid residue and two galactose residues, linked to a xylose residue at the reducing end. It is an intermediate in the chondroitin sulfate degradation pathway.
The molecule <smiles>C1CNC[C@H]([C@@H]1C2=CC=C(C=C2)F)COC3=CC4=C(C=C3)OCO4.C(=C\\C(=O)O)\\C(=O)O</smiles> is a maleate salt obtained by reaction of paroxetine with one equivalent of maleic acid. Highly potent and selective 5-HT uptake inhibitor that binds with high affinity to the serotonin transporter (Ki = 0.05 nM). Ki values are 1.1, 350 and 1100 nM for inhibition of [3H]-5-HT, [3H]-l-NA and [3H]-DA uptake respectively. Displays minimal affinity for alpha1-, alpha2- or beta-adrenoceptors, 5-HT2A, 5-HT1A, D2 or H1 receptors at concentrations below 1000 nM, however displays weak affinity for muscarinic ACh receptors (Ki = 42 nM). Antidepressant and anxiolytic in vivo. It has a role as an antidepressant, an anxiolytic drug, a serotonin uptake inhibitor, a hepatotoxic agent and a P450 inhibitor. It contains a paroxetinium(1+).
The molecule <smiles>Nc1nc2n(cc(CN[C@@H]3[C@@H](O)[C@@H](O)[C@@H]4O[C@H]34)c2c(=O)[nH]1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O</smiles> is A 7-deazaguanine ribonucleoside obtained by formal epoxidation of the cyclohexene moiety of queuosine. It is also related to or classified as epoxide . It is also related to or classified as 7-deazaguanine ribonucleoside.
The molecule <smiles>CCCCCCCCCCCCCCC\C=C\C(=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 A 2,3-trans-enoyl CoA(4-) arising from deprotonation of the phosphate and diphosphate groups of trans-2-octadecenoyl-CoA; major species at pH 7.3. It is also related to or classified as octadecenoyl-CoA(4-) . It is also related to or classified as 2,3-trans-enoyl CoA(4-) .
The molecule <smiles>CC1=CC(=CC=C1)N(C)C(=O)C2=CC3=C(S2)C4=C(C=CC(=C4)C)NC3=O</smiles> is N,8-dimethyl-N-(3-methylphenyl)-4-oxo-5H-thieno[3,2-c]quinoline-2-carboxamide. It is also related to or classified as organic heterotricyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>C\C=C(/C)C(=O)O[C@@H](C[C@@]1(C)[C@H](C)C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@@H]1CCC[C@]21CO1)C1=CC(=O)OC1</smiles> is A  diterpene lactone isolated from the whole plants of Ajuga ciliata. It has the role of plant metabolite.  It is also related to or classified as acetate ester .  It is also related to or classified as butenolide . It is also related to or classified as enoate ester . It is also related to or classified as spiro-epoxide, diterpene lactone.
The molecule <smiles>COc1cc(O)c2c(c1)oc(-c1ccc(OC)c(O)c1)c(O)c2=O</smiles> is A dimethoxyflavone that is quercetin in which the hydroxy groups at positions 7 and 4' are replaced by methoxy groups. Isolated from Cyperus teneriffae, it exhibits anti-inflammatory activity. It has the role of anti-inflammatory agent. It has the role of plant metabolite. Its functional parent is quercetin. It is a conjugate acid of 7,4'-O-dimethylquercetin 3-olate.   It is also related to or classified as flavonols . It is also related to or classified as dimethoxyflavone, trihydroxyflavone.
The molecule <smiles>CC(O)C(O)=O</smiles> is A 2-hydroxy monocarboxylic acid that is propanoic acid in which one of the alpha-hydrogens is replaced by a hydroxy group. It has the role of Daphnia magna metabolite. It has the role of algal metabolite. Its functional parent is propionic acid. It is a conjugate acid of lactate. It is also related to or classified as 2-hydroxy monocarboxylic acid.
The molecule <smiles>COC1=CC(=C(C=C1)NC(=O)CCN2CCOCC2)OC</smiles> is N-(2,4-dimethoxyphenyl)-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(=O)OC(C)(C)C)O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)OC)C)OC</smiles> is a tetracyclic diterpenoid that is 10-deacetylbaccatin III having O-methyl groups attached at positions 7 and 10 as well as an O-(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-3-phenylpropanoyl group attached at position 13. Acts as a microtubule inhibitor, binds tubulin and promotes microtubule assembly and simultaneously inhibits disassembly. It has a role as an antineoplastic agent and a microtubule-stabilising agent. It derives from a 10-deacetylbaccatin III.
The molecule <smiles>[3H]CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)O</smiles> is a tritiated thymidine having the tritium label on the methyl group of the nucleobase. It derives from a thymidine.
The molecule <smiles>CC1=CC(=O)[C@]2([C@@H]([C@@H]1O)O2)C/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C</smiles> is a class I yanuthone that is 5,6-epoxy-4-hydroxy-3-methylcyclohex-2-en-1-one which is substituted at position 6 by an (E,E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl group (the R,R,R stereoisomer). It has a role as an Aspergillus metabolite. It is a class I yanuthone and a secondary alcohol.
The molecule <smiles>Nc1cccc2C(=O)N(Cc12)C1CCC(=O)NC1=O</smiles> is A dicarboximide that consists of 1-oxoisoindoline bearing an amino substituent at position 4 and a 2,6-dioxopiperidin-3-yl group at position 2. Inhibits the secretion of TNF-alpha. It has the role of antineoplastic agent. It has the role of angiogenesis inhibitor. It has the role of immunomodulator.   It is also related to or classified as dicarboximide . It is also related to or classified as isoindoles, aromatic amine, piperidones.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)CC3=CC=CC=C3</smiles> is (3S,9S,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
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)CC4=CC=NC=C4</smiles> is N-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-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](OC(C)=O)[C@]2(COC(C)=O)[C@H](CCC[C@]22CO2)[C@@]1(C)C[C@H](O)C1=CC(=O)OC1</smiles> is A  diterpene lactone isolated from the whole plants of Ajuga ciliata. It has the role of plant metabolite.  It is also related to or classified as acetate ester .  It is also related to or classified as butenolide . It is also related to or classified as spiro-epoxide, diterpene lactone.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)NCC(=O)[O-]</smiles> is an N-acylglycinate that is the conjugate base of N-hexadecanoylglycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a N-acylglycinate and a N-(fatty acyl)-glycine(1-). It is a conjugate base of a N-hexadecanoylglycine.
The molecule <smiles>[H]O[Se]([O-])(=O)=O</smiles> is hydrogenselenate. It is a conjugate acid of selenate. It is also related to or classified as selenium oxoanion.
The molecule <smiles>C([C@@H](C(=O)O)N)C(=O)O</smiles> is the L-enantiomer of aspartic acid. It has a role as an Escherichia coli metabolite, a mouse metabolite and a neurotransmitter. It is an aspartate family amino acid, a proteinogenic amino acid, an aspartic acid and a L-alpha-amino acid. It is a conjugate acid of a L-aspartate(1-). It is an enantiomer of a D-aspartic acid.
The molecule <smiles>CCCCCC/C=C/CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C/CCCCCC</smiles> is a phosphatidylcholine 32:2 in which the acyl group at both positions 1 and 2 is (9E)-hexadecenoyl respectively. It has a role as a mouse metabolite.
The molecule <smiles>CCCC(=O)CC(=O)N[C@H]1CCOC1=O</smiles> is an N-acyl-L-homoserine lactone having 3-oxohexanoyl as the acyl substituent. It is also related to or classified as N-acyl-L-homoserine lactone .
The molecule <smiles>C(CCCCCCCC)CCCCCCC(CC(O)=O)=O</smiles> is A 3-oxo fatty acid derived from stearic acid. Its functional parent is octadecanoic acid. It is also related to or classified as 3-oxo fatty acid.
The molecule <smiles>COc1cc(C[C@@H]2NCCc3cc(OC)c(O)cc23)ccc1O</smiles> is (S)-nororientaline. Its functional parent is (S)-norlaudanosoline. It is also related to or classified as nororientaline .
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)OC)[C@H](C)CO)C)CN(C)C</smiles> is 1-[(3S,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]-3-(4-methoxyphenyl)urea. 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(=O)O[C@@H]1CC[C@]2(CO2)[C@]2(COC(C)=O)[C@H](C[C@@H](C)[C@](C)(C[C@H](O)C3=CC(=O)OC3)[C@@H]12)OC(C)=O</smiles> is A  diterpene lactone isolated from the whole plants of Ajuga ciliata. It has the role of plant metabolite.  It is also related to or classified as acetate ester .  It is also related to or classified as butenolide . It is also related to or classified as spiro-epoxide, diterpene lactone.
The molecule <smiles>CCCN(C)C[C@@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)O[C@H](CCCCO1)C)[C@@H](C)CO)C</smiles> is 1-(1,3-benzodioxol-5-yl)-3-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([C@@H]([C@H]2O)NC(=O)C)O)CO)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)COP(=O)(O)O)O)O)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)COP(=O)(O)O)O)O)O)O)O</smiles> is an oligosaccharide phosphate consisting of a linear chain of beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-D-glucosamine residues all linked (1->4), to the mannose residue of which are also linked (1->3) and (1->6) respectively a 6-O-phosphono-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl disaccharide unit and an alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->3)-[6-O-phosphono-alpha-D-mannosyl-(1->6)]-alpha-D-mannosyl branched tetrasaccharide unit. It is an oligosaccharide phosphate, a glucosamine oligosaccharide and an amino nonasaccharide.
The molecule <smiles>C1=CC=C2C=C(C=CC2=C1)NC(=O)[C@H](CCC(=O)O)N</smiles> is an L-glutamic acid derivative that is the amide obtained by formal condensation of the alpha-carboxy group of L-glutamic acid with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide, an amino acid amide and a L-glutamic acid derivative. It is a conjugate acid of a N-(alpha-L-glutamyl)-2-naphthylamine(1-).
The molecule <smiles>C([C@@H](C([C@H](CO)O)O)O)O</smiles> is the L-enantiomer of arabinitol. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is an enantiomer of a D-arabinitol.
The molecule <smiles>CC1=NN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O</smiles> is a N-glycosyl-1,2,4-triazine that is the 6-aza analogue of thymidine 5'-monophosphate. It has a role as a Mycoplasma genitalium metabolite. It is a N-glycosyl-1,2,4-triazine, a 2'-deoxyribonucleoside 5'-monophosphate and a nucleoside monophosphate analogue. It derives from a 6-azathymine.
The molecule <smiles>C\C=C(/C)C(=O)OC[C@@]12[C@H](C[C@@H](C)[C@](C)(CCC3=CC(=O)OC3)[C@H]1CCC[C@]21CO1)OC(C)=O</smiles> is A diterpene lactone isolated from the whole plant of Ajuga ciliata. It has the role of plant metabolite.  It is also related to or classified as acetate ester .  It is also related to or classified as butenolide . It is also related to or classified as enoate ester . It is also related to or classified as spiro-epoxide, diterpene lactone.
The molecule <smiles>[Na+].C(=O)([O-])CC</smiles> is an organic sodium salt comprising equal numbers of sodium and propionate ions. It has the role of food preservative. It has the role of antifungal drug. It is also related to or classified as organic sodium salt.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C</smiles> is 4-(dimethylamino)-N-[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(methylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OCC</smiles> is an octadecanoate ester obtained by formal condensation between the carboxy group of octadecanoic (stearic) acid and the hydroxy group of ethanol. It has a role as a plant metabolite. It is a long-chain fatty acid ethyl ester and an octadecanoate ester.
The molecule <smiles>C1=C(C=C(C=C1C(=O)[O-])C(=O)[O-])C(=O)O</smiles> is a tricarboxylic acid dianion. It is a conjugate base of a benzene-1,3,5-tricarboxylate(1-). It is a conjugate acid of a benzene-1,3,5-tricarboxylate(3-).
The molecule <smiles>CC[C@H]1[C@H](C(C)C)c2cc(C(=O)CCC(O)=O)c(C)cc2C1(C)C</smiles> is an indane derivative in which the indane skeleton is substituted by an ethyl group at C-2, geminal methyl groups at C-1, by a single methyl group at C-6, by an isopropyl group at C-3 and by a 3-carboxypropanoyl group at C-6. It is also related to or classified as 4-oxo monocarboxylic acid, indanes.
The molecule <smiles>[C-]#[N+]C1=CC2=CC(=C(C=C2OC1=O)O)O</smiles> is a hydroxycoumarin that is coumarin substituted by an isocyano group at position 3 and hydroxy groups at positions 6 and 7. It has a role as a bacterial metabolite and an iron chelator. It is an isocyanide and a hydroxycoumarin.
The molecule <smiles>O1C=N1</smiles> is oxazirene. It is also related to or classified as mancude organic heteromonocyclic parent, monocyclic heteroarene, one-carbon compound.
The molecule <smiles>O([C@H]1[C@@H]([C@H]([C@H](O)[C@H](O1)CO)O)[NH3+])[C@@H]2[C@H](OC(O)[C@@H]([C@H]2O)NC(=O)C)CO</smiles> is A primary ammonium ion derivative resulting from the protonation of the primary amino group of beta-D-glucosaminyl-(1->4)-N-acetyl-D-glucosamine. The major species at pH 7.3. It is a conjugate acid of beta-D-glucosaminyl-(1->4)-N-acetyl-D-glucosamine. It is also related to or classified as primary ammonium ion .
The molecule <smiles>O.O.O.O.O.O.O.O.O.O.[Na+].[Na+].[Na+].[O-]P(=O)([O-])[O-]</smiles> is A hydrate that is the decahydrate form of trisodium phosphate. It is also related to or classified as hydrate.
The molecule <smiles>[H][C@]12C=C[C@](O)(CO)[C@@]1([H])[C@@H](OC=C2C(O)=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is an iridoid monoterpenoid that is 1,4a,7,7a-tetrahydrocyclopenta[c]pyran substituted by a beta-D-glucopyranosyloxy group at position 1, a carboxylic acid group at position 4, and at position 7 by a hydroxy and hydroxymethyl groups respectively (the 1S,4aS,7R,7aS diastereomer). It has the role of metabolite. It has the role of anti-inflammatory agent. It is also related to or classified as beta-D-glucoside . It is also related to or classified as monocarboxylic acid, cyclopentapyran, iridoid monoterpenoid, monosaccharide derivative.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=C(C=C3)F</smiles> is N-[[(3R,9S,10R)-16-(dimethylamino)-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-9-yl]methyl]-4-fluoro-N-methylbenzenesulfonamide. 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=C3C(=C2O)C=CC(=C3O)O</smiles> is an anthracenetriol having the three hydroxy substituents at the 1-, 2- and 10-positions. It has a role as an allergen.
The molecule <smiles>CCN(CCCC1=CC=CC=C1)CCCC2=CC=CC=C2.Cl</smiles> is the hydrochloride salt of alverine. It has a role as an antispasmodic drug. It is a hydrochloride and an organoammonium salt. It contains an alverine(1+).
The molecule <smiles>C1=CC(=CC(=C1)OCC(CN)O)C(=O)C2=C(N(N=C2)C3=CC=C(C=C3)F)N</smiles> is a racemic analogue of Ro 320-1195, where the terminal hydroxy group is replaced by an amino group. It is a benzoylpyrazole, an organofluorine compound and a primary amino compound. It derives from a Ro 320-1195.
The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]1O</smiles> is dianion of N-acetyl-beta-D-glucosamine 6-phosphate. It is also related to or classified as N-acetyl-D-glucosamine 6-phosphate(2-) .
The molecule <smiles>C[C@@H](O)CC([O-])=O</smiles> is the conjugate base of (R)-3-hydroxybutyric acid. It has the role of human metabolite. It is also related to or classified as 3-hydroxybutyrate .
The molecule <smiles>CC1=C(C=C(C(=C1C)O)C/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)O</smiles> is a polyprenylhydroquinone that is 2,3-dimethylbenzene-1,4-diol substituted by a geranylgeranyl group at position 6. It is a member of hydroquinones and a polyprenylhydroquinone.
The molecule <smiles>C\C=C(/C)C(=O)O[C@@H](C[C@@]1(C)[C@H](C)C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@@H]1[C@@H](CC[C@]21CO1)OC(C)=O)C1=CC(=O)OC1</smiles> is A  diterpene lactone isolated from the whole plants of Ajuga ciliata. It has the role of plant metabolite.  It is also related to or classified as acetate ester .  It is also related to or classified as butenolide . It is also related to or classified as enoate ester . It is also related to or classified as spiro-epoxide, diterpene lactone.