mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)O)C)C(=O)[O-]</smiles> is a steroid acid anion that is the conjugate base of 9alpha-hydroxy-3-oxo-23,24-bisnorchola-1,4-dien-22-oic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 9alpha-hydroxy-3-oxo-23,24-bisnorchola-1,4-dien-22-oic acid.
The molecule <smiles>C[C@@H](O[C@H]1[C@H](O)[C@@H](COP([O-])([O-])=O)O[C@@H](O)[C@@H]1NC(C)=O)C([O-])=O</smiles> is an organophosphate oxoanion that is a trianion arising from deprotonation of phosphate and carboxylic acid functions of N-acetyl-beta-muramic acid 6-phosphate. It is also related to or classified as N-acetylmuramate 6-phosphate .
The molecule <smiles>CCCCC(C(=O)N(C1=CC=CC=C1)NC2=CC=CC=C2)C(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of bumadizone, obtained by deprotonation of the carboxy group. It is a conjugate base of a bumadizone.
The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@H]([C@H](O3)CO)O)O)N</smiles> is a purine nucleoside in which adenine is attached to xylofuranose via a beta-N(9)-glycosidic bond. It derives from an adenine.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)[C@@H](C)CO)C)CN(C)CC4=CC=C(C=C4)OC</smiles> is 4-chloro-N-[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=C(C=C(C(=C1O)O)O)[C@@H]2[C@H]([C@H](C3=C(C=C(C=C3O2)O)O)O)O</smiles> is a flavan-3,3',4,4',5,5',7-heptol that has (2R,3S,4S) configuration. It has a role as a metabolite. It is a flavan-3,3',4,4',5,5',7-heptol, a leucoanthocyanidin and a (2R,3S,4S)-leucoanthocyanidin. It derives from a (+)-gallocatechin.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)F</smiles> is N-[(3S,9R,10S)-9-[[(4-fluorophenyl)sulfonyl-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]-4-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCC[C@H]1/C(=C/C=C\\CCCCCCCC(=O)[O-])/O1</smiles> is a long-chain unsaturated fatty acid anion that is the conjugate base of (9Z,13S)-12,13-epoxyoctadeca-9,11-dienoic acid arising from deprotonation of the carboxylic acid function. It is a long-chain fatty acid anion and a polyunsaturated fatty acid anion. It is a conjugate base of a (9Z,13S)-12,13-epoxyoctadeca-9,11-dienoic acid.
The molecule <smiles>C1CC1C(=O)N2CC3(C2)[C@@H]([C@H](N3S(=O)(=O)C4=CC=CC=C4)CO)C5=CC=CC=C5</smiles> is [(2S,3R)-1-(benzenesulfonyl)-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]-cyclopropylmethanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>[NH3+][C@H]1C(O)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]1O</smiles> is an organophosphate oxoanion that is the conjugate base of 2-amino-2-deoxy-D-glucopyranose 6-phosphate. It has the role of human metabolite. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C[C@@H]1CC[C@]23[C@H]([C@]1(C)C/C=C(/C)\\C=C)C[C@H](C=C2[C@H](O[C@H]3OC(=O)C)OC(=O)C)O</smiles> is a diterpenoid of the clerodane group isolated from the bark of Casearia grewiifolia and has been shown to exhibit antimalarial and antimycobacterial activity. It has a role as a metabolite, an antimalarial and an antimycobacterial drug. It is an acetate ester, a cyclic ether, a diterpenoid, an organic heterotricyclic compound and a secondary alcohol.
The molecule <smiles>C1[C@@H]2[C@H]([C@@H](N2C(=O)CN1)CO)C3=CC=C(C=C3)Br</smiles> is (6S,7R,8R)-7-(4-bromophenyl)-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCC</smiles> is a 1-acyl-2-octadecanoyl-sn-glycerol-3-phosphate in which the 1-acyl group is also octadecanoyl. It is a 1-acyl-2-octadecanoyl-sn-glycero-3-phosphate and a phosphatidic acid. It is a conjugate acid of a 1,2-dioctadecanoyl-sn-glycerol-3-phosphate(2-).
The molecule <smiles>COCC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)C(=O)NC4=CC=CC=C4F</smiles> is (6R,7S,8R)-N-(2-fluorophenyl)-8-(hydroxymethyl)-7-[4-(3-methoxyprop-1-ynyl)phenyl]-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>O=C1O[C@H](C(C=CC=C([C@@H](O)C[C@H](O)C[C@@H](O)C[C@H](OC(=O)CCCCC(C)C)C[C@@H]2O[C@@](C[C@@H]([C@H](CCC(C(C(CC(C(C=CC=C1C)C)O)O)C)O)C)O)(O)[C@@H](O)[C@@H](C2)O)C)C)[C@H](CCCC=CCCCN=C(N)N)C</smiles> is 23-(6-methyl)heptanoic acid demalonylazalomycin F3a ester. It is also related to or classified as macrolide .
The molecule <smiles>C([C@H](/C=C/C(=O)C(=O)O)C(=O)O)C(=O)O</smiles> is a tricarboxylic acid that is pent-3-ene-1,2,5-tricarboxylic acid carrying an oxo substituent at position 5 (the 2R,3E-stereoisomer). It is a conjugate acid of a (2R,3E)-5-oxopent-3-ene-1,2,5-tricarboxylate.
The molecule <smiles>CC1=C(C2=CC3=NC(=CC4=C(C(=C(N4)C=C5[C@]6([C@H](C(=CC=C6C(=N5)C=C1N2)C(=O)O)C(=O)O)C)C)CCC(=O)O)C(=C3C)CCC(=O)O)C=C</smiles> is 2,2(1)-Dihydrobenzo[b]porphyrin-13,17-dipropanoic acid substituted by carboxy groups at positions 2(1) and 2(2), an ethenyl group at position 8, and methyl groups at positions 2, 7, 12 and 18 (the 2S,2(1)R-enantiomer). It is a tetracarboxylic acid and a beta-substituted porphyrin. It is an enantiomer of a (2R,2(1)S)-2(1),2(2)-dicarboxy-8-ethenyl-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13,17-dipropanoic acid.
The molecule <smiles>C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1S[C@H]3C[C@H]([NH2+]C3)C(=O)NC4=CC=CC(=C4)C(=O)[O-])C(=O)[O-])[C@@H](C)O</smiles> is the mono-anion resulting from the removal of a proton from one of the carboxyic acid groups of ertapenem. It is a conjugate base of an ertapenem.
The molecule <smiles>C[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is tetraanion of (S)-3-hydroxybutanoyl-CoA arising from deprotonation of the phosphate and diphosphate OH groups. It has the role of human metabolite. It is also related to or classified as short-chain (3S)-hydroxy fatty acyl-CoA(4-) .
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3CCCCC3</smiles> is 3-cyclohexyl-1-[[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C([C@@H](C([O-])=O)NC(N)=O)C1=CC=CC=C1</smiles> is an L-phenylalanine in which one of the hydrogens of the amino group has been replaced by a carbamoyl group; major microspecies at pH 7.3. It is also related to or classified as N-carbamoyl-L-alpha-amino acid .
The molecule <smiles>[He]</smiles> is helium(0). It has the role of NMR chemical shift reference compound. It has the role of food packaging gas. It is also related to or classified as monoatomic helium.
The molecule <smiles>C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O</smiles> is an aryl beta-D-glucoside that is phloretin attached to a beta-D-glucopyranosyl residue at position 4' via a glycosidic linkage. It is isolated from the leaves of the Chinese sweet tea Lithocarpus polystachyus and exhibits significant anti-hyperglycemic, anti-oxidative and anti-inflammatory properties. It has a role as an anti-inflammatory agent, a sweetening agent, an antioxidant and a plant metabolite. It is an aryl beta-D-glucoside, a member of dihydrochalcones and a monosaccharide derivative. It derives from a phloretin.
The molecule <smiles>C[C@@H](O[C@H]1[C@H](O)[C@@H](COP([O-])([O-])=O)OC(O)[C@@H]1NC(C)=O)C([O-])=O</smiles> is an organophosphate oxoanion that is a trianion arising from deprotonation of the phosphate and carboxylic acid functions of N-acetylmuramic acid 6-phosphate. It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as organophosphate oxoanion, carbohydrate acid derivative anion.
The molecule <smiles>C1=C(C2=C(N1)N=C(NC2=O)N)C#N</smiles> is a pyrrolopyrimidine that is 7-deazaguanine substituted at position 7 by a cyano group. It has a role as an Escherichia coli metabolite. It is a pyrrolopyrimidine and a nitrile. It derives from a 7-carboxy-7-deazaguanine.
The molecule <smiles>COC1=CC=C(C=C1)NC(=O)N2C[C@H]3[C@H]([C@@H](N3C(=O)C2)CO)C4=CC=C(C=C4)Br</smiles> is (6R,7R,8R)-7-(4-bromophenyl)-8-(hydroxymethyl)-N-(4-methoxyphenyl)-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=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-) arising from deprotonation of the phosphate and diphosphate functions of (4Z,7Z,10Z,13Z,16Z)-docosapentaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (4Z,7Z,10Z,13Z,16Z)-docosapentaenoyl-CoA.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C=C\\C(=O)CCCCCC(=O)O</smiles> is a docosanoid that consists of (8E,10Z,13Z,16Z,19Z)-docosapentaenoic acid carrying an oxo substituent at position 7. An intermediate of specialised proresolving mediators. It has a role as a human xenobiotic metabolite. It is an enone, a docosanoid and an oxo fatty acid. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It is a conjugate acid of an (8E,10Z,13Z,16Z,19Z)-7-oxodocosapentaenoate.
The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C3=C(C(C(C4=CNC5=CC=CC=C45)=C(C3=O)[O-])=O)O</smiles> is A bisindole alkaloid that is quinone bearing two hydroxy substituents at position 2 and 5 and two indol-3-yl groups at positions 3 and 6; major microspecies at pH 7.3. It is also related to or classified as 1,4-benzoquinones . It is also related to or classified as bisindole alkaloid.
The molecule <smiles>C[C@H](CO)C(=O)[O-]</smiles> is the anion formed by loss of a proton from the carboxy group of (R)-3-hydroxyisobutyric acid; major microspecies at pH 7.3. It is a conjugate base of a (2R)-3-HYDROXY-2-METHYLPROPANOIC ACID. It is an enantiomer of a (S)-3-hydroxyisobutyrate.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@@H](C)CO)C)CN(C)CC4CC4</smiles> is 1-[(3R,9R,10R)-9-[[cyclopropylmethyl(methyl)amino]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]-3-(3,5-dimethyl-4-isoxazolyl)urea. 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]2CC[C@H]3[C@]([C@@H]2C(=O)C=C1C=C)([C@H](CC(=O)C3(C)C)O)C</smiles> is a phytocassane that is (+)-phytocassane C in which the hydroxy group at position 3 has been oxidised to the give corresponding ketone. It is a diketone and a phytocassane.
The molecule <smiles>C1=CC(=O)C(=O)C=C1C[C@@H](C(=O)O)N</smiles> is an L-phenylalanine derivative in which the phenyl group of L-phenylalanine is replaced by a 3,4-dioxocyclohexa-1,5-dien-1-yl group. It has a role as a human metabolite and a mouse metabolite. It is a L-phenylalanine derivative and a member of 1,2-benzoquinones. It is a tautomer of a L-dopaquinone zwitterion.
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-[[(3S,9S,10R)-16-benzamido-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-4-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCC(C)CC)O</smiles> is a sphingomyelin 40:1 obtained by formal condensation of the carboxy group of tricosanoic acid with the amino group of 14-methylhexadecasphingosine-1-phosphocholine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It derives from a 14-methylhexadecasphingosine and a tricosanoic acid.
The molecule <smiles>CC1=C(OC(=N1)C)C(=O)NC2=CC(=C(C=C2)F)C3=NN4C=C(C=NC4=N3)C5=CC=CC=N5</smiles> is an aromatic amide obtained by formal condensation of the carboxy group of 2,4-dimethyl-1,3-oxazole-5-carboxylic acid with the aromatic amino group of 4-fluoro-3-[6-(pyridin-2-yl)[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]aniline. A proteasome inhibitor known to be active against the three parasites that cause Chagas disease, leishmaniasis and sleeping sickness. It has a role as a proteasome inhibitor and an antileishmanial agent. It is a member of triazolopyrimidines, a member of pyridines, a member of monofluorobenzenes, a member of 1,3-oxazoles, a ring assembly and an aromatic amide.
The molecule <smiles>CCCCC(C(=O)O)O</smiles> is a hydroxy fatty acid that is caproic (hexanoic) acid substituted by a hydroxy group at position 2. It has a role as an animal metabolite. It derives from a hexanoic acid. It is a conjugate acid of a 2-hydroxyhexanoate.
The molecule <smiles>OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](OC2=C1)C1=CC(O)=C(O)C(O)=C1</smiles> is A gallate ester obtained by the formal condensation of gallic acid with the (3R)-hydroxy group of (-)-epigallocatechin. It has the role of geroprotector. It has the role of antioxidant. It has the role of antineoplastic agent. It has the role of neuroprotective agent. It has the role of Hsp90 inhibitor. It has the role of apoptosis inducer. It has the role of plant metabolite. Its functional parent is (-)-epigallocatechin.   It is also related to or classified as flavans . It is also related to or classified as polyphenol, gallate ester.
The molecule <smiles>C1=C2C=C(C=C(C2=C(C=C1S(=O)(=O)O)O)O)S(=O)(=O)O</smiles> is a naphthalenesulfonic acid that is naphthalene-2,7-disulfonic acid substituted by hydroxy groups at positions 4 and 5. It has a role as an indicator. It is a naphthalenesulfonic acid and a member of naphthalenediols.
The molecule <smiles>C=CC(C1=C(C2=CC=CC=C2N1)C=3C(C(=C(C4=CNC5=CC=CC=C45)C(C3[O-])=O)O)=O)(C)C</smiles> is conjugate base of asterriquinone C1; major microspecies at pH 7.3. It is also related to or classified as asterriquinones.
The molecule <smiles>C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C</smiles> is a triterpene glycoside that is lanost-8-ene substituted by a methylidene group at position 24 and a beta-D-glucopyranosyloxy group at position 3. Isolated from the whole plant of Silybum marianum, it exhibits inhibitory activity against chymotrypsin. It has a role as an EC 3.4.21.1 (chymotrypsin) inhibitor and a plant metabolite. It is a beta-D-glucoside, a tetracyclic triterpenoid and a triterpenoid saponin.
The molecule <smiles>O=C(C=1C(CC=CC1C)(C)C)/C=C\C</smiles> is (Z)-beta-damascenone.   It is also related to or classified as enone . It is also related to or classified as cyclic monoterpene ketone, apo carotenoid monoterpenoid.
The molecule <smiles>O[C@@H](CC(O)=O)C(O)=O</smiles> is an optically active form of malic acid having (S)-configuration. It has the role of geroprotector. It is a conjugate acid of (S)-malate(2-). It is also related to or classified as malic acid .
The molecule <smiles>CC(C)[C@@H](C(=O)N(CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CC2=CC=CC=C2C[C@H]1C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N)C4CCCCC4)NC(=O)C</smiles> is a synthetic pentapeptide comprising N-acetyl-L-valine (Ac-Val), N-cyclohexylglycine (Chg), L-arginine (Arg), (2S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid (Tic)and L-phenylalaninamide (Phe-NH2) residues coupled in sequence.
The molecule <smiles>C1CCN2[C@H](CN(C1)C(=O)NC3=CC(=CC=C3)F)[C@@H]([C@H]2CO)C4=CC=C(C=C4)C#CC5=CN=CC=C5</smiles> is (8S,9S,10S)-N-(3-fluorophenyl)-10-(hydroxymethyl)-9-[4-[2-(3-pyridinyl)ethynyl]phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CN1C=NC2=C1C=C(C(=C2F)NC3=C(C=C(C=C3)Br)F)C(=O)NOCCO</smiles> is a member of the class of benzimidazoles that is 1-methyl-1H-benzimidazole which is substituted at positions 4, 5, and 6 by fluorine, (4-bromo-2-fluorophenyl)nitrilo, and N-(2-hydroxyethoxy)aminocarbonyl groups, respectively. It is a MEK1 and MEK2 inhibitor (IC50= 12 nM). Approved by the FDA for the treatment of patients with unresectable or metastatic melanoma with a BRAF V600E or V600K mutation in combination with encorafenib. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor, an antineoplastic agent and an apoptosis inducer. It is a member of benzimidazoles, a member of bromobenzenes, a member of monofluorobenzenes, a hydroxamic acid ester and a secondary amino compound.
The molecule <smiles>C[C@@]12CC[C@@H]([C@H]1[C@@](CC[C@H]2O)(C)O)CC(C)(C)O</smiles> is a sesqiterpenoid that is octahydro-1H-indene which is substituted by a 2-hydroxy-2-methylpropyl group at position 1, methyl groups at positions 3a and 7, and hydroxy groups at positions 4 and 7 (the 1R,3aR,4R,7S,7aR stereoisomer). It has been isolated from various Homalomena species. It has a role as a plant metabolite. It is a sesquiterpenoid, a carbobicyclic compound, a secondary alcohol, a tertiary alcohol and a triol. It derives from an oppsit-4(15)-ene-1beta,11-diol.
The molecule <smiles>CC1=CC(=C(C)C(=C1C(=O)OC=2C=C(C)C(=C(C2C)O)C(=O)OC)O)O</smiles> is major microspecies at pH 7.3. It has the role of fungal metabolite. It is also related to or classified as benzoate ester.
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-37434. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COC1=C(C=CC(=C1)/C=C/C(=O)O)OC(COS(=O)(=O)O)C(C2=CC(=C(C=C2)O)OC)O</smiles> is an alkyl sulfate, a guaiacyl lignin, a methoxycinnamic acid, a monomethoxybenzene, a member of phenols and a secondary alcohol. It has a role as a plant metabolite. It derives from a ferulic acid and a guaiacylglycerol.
The molecule <smiles>C12=C(C=C(C=C1C(=CC=C2NC(C3=CC=C(C(NC(C=4C=CC=C(NC(NC5=CC=CC(C(NC=6C(=CC=C(C(NC=7C8=C(C=C(C=C8C(=CC7)S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O)=O)C6)C)=O)=C5)=O)C4)=O)=C3)C)=O)S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O</smiles> is A member of the class of phenylureas that is urea in which each of the amino groups has been substituted by a 3-({2-methyl-5-[(4,6,8-trisulfo-1-naphthyl)carbamoyl]phenyl}carbamoyl)phenyl group. An activator of both the rabbit skeletal muscle RyR1 and sheep cardiac RyR2 isoform ryanodine receptor channels, it has been used for the treatment of human African trypanosomiasis for over 100 years. It has the role of antinematodal drug. It has the role of antineoplastic agent. It has the role of trypanocidal drug. It has the role of EC 2.7.11.13 (protein kinase C) inhibitor. It has the role of GABA-gated chloride channel antagonist. It has the role of angiogenesis inhibitor. It has the role of GABA antagonist. It has the role of ryanodine receptor agonist. It has the role of apoptosis inhibitor. It has the role of purinergic receptor P2 antagonist. Its functional parent is naphthalene-1,3,5-trisulfonic acid. It is a conjugate acid of suramin(6-).  It is also related to or classified as secondary carboxamide . It is also related to or classified as phenylureas, naphthalenesulfonic acid.
The molecule <smiles>CC(C)N(C[C@@H]1[C@H]([C@H](N1)CO)C2=CC=C(C=C2)C3=CCCCC3)C(=O)CN(C)C</smiles> is N-[[(2S,3R,4S)-3-[4-(1-cyclohexenyl)phenyl]-4-(hydroxymethyl)-2-azetidinyl]methyl]-2-(dimethylamino)-N-propan-2-ylacetamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[N+](C)(C)C[C@@H](CC(=O)[O-])OC(=O)CCCC(=O)O</smiles> is an O-acyl-L-carnitine in which the acyl group is specified as glutaroyl. It has a role as a human metabolite. It derives from a glutaric acid.
The molecule <smiles>CC1=CC(=C(CO)C(=C1C(=O)OC=2C=C(C)C(=C(C2C)O)C(=O)[O-])O)O</smiles> is major microspecies at pH 7.3. It has the role of fungal metabolite. It is also related to or classified as benzoate ester.
The molecule <smiles>C[C@H](CCCC(C)CO)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CCC(=O)C4)C)O)C</smiles> is a 7alpha-hydroxy steroid, a 26-hydroxy steroid and a 3-oxo-5beta-steroid. It has a role as a bile acid metabolite. It derives from a hydride of a 5beta-cholestane.
The molecule <smiles>C1=CC(=CC=C1C2=C3C=CC4=C(C=CN=C4C3=NC=C2)C5=CC=C(C=C5)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]</smiles> is an organic sodium salt having 4,7-diphenyl-1,10-phenanthroline 4',4''-disulfonate as the counterion. It has a role as an iron chelator. It contains a 4,7-diphenyl-1,10-phenanthroline 4',4''-disulfonate.
The molecule <smiles>[N+]1(=C2C(=NC3=C1C=C(C=C3)N)C=CC(=C2)N)C4=CC=CC=C4</smiles> is an organic cation that is 5-phenylphenazin-5-ium substituted by amino groups at positions 3 and 7. The chloride salt is the histological dye 'phenosafranine'. It has the role of fluorochrome. It has the role of histological dye. It is also related to or classified as organic cation, phenazines.
The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)N[C@@H](Cc2ccccc2)C(O)=O)[C@@H](O)[C@H]1O</smiles> is N-adenylyl-L-phenylalanine. It is a conjugate acid of N-adenylyl-L-phenylalanate(2-). It is also related to or classified as L-phenylalanine derivative.
The molecule <smiles>C([C@@H]([C@H]([C@H](C(=O)CO)O)O)O)O</smiles> is the straight-chain keto form of L-tagatose. It has a role as a bacterial xenobiotic metabolite. It is an enantiomer of a keto-D-tagatose.
The molecule <smiles>C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)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)O)O)O)O)O</smiles> is a quercetin O-glycoside in which the hydroxy hydrogen at position 3 of quercetin has been replaced by a gentiobiosyl group. It has a role as a Brassica napus metabolite. It is a quercetin O-glycoside, a disaccharide derivative and a tetrahydroxyflavone. It derives from a gentiobiose.
The molecule <smiles>C1CCN2[C@H](CN(C1)CC3CCOCC3)[C@@H]([C@@H]2CO)C4=CC=C(C=C4)C#CC5=CC=CC=C5F</smiles> is [(8S,9S,10R)-9-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-6-(4-oxanylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC(C)(CCO)SC[C@@H](C(=O)O)N</smiles> is a cysteine thioether that is the S-(4-hydroxy-2-methylbutan-2-yl) derivative of L-cysteine. It is a major component of the urine of the domestic cat. It has a role as a pheromone. It is a L-cysteine thioether and a non-proteinogenic L-alpha-amino acid.
The molecule <smiles>CC(C)CC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CCCCN3[C@H]2CO)S(=O)(=O)C4=CC=CC(=C4)OC</smiles> is [(8R,9S,10R)-6-(3-methoxyphenyl)sulfonyl-9-[4-(4-methylpent-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CCCCCCCCCCC[C@H](CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)([O-])[O-])CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@@]3(C[C@H]([C@H]([C@H](O3)[C@@H](CO)O)O)O[C@@]4(C[C@H]([C@H]([C@H](O4)[C@@H](CO)O)O)O[C@@]5(C[C@H]([C@H]([C@H](O5)[C@@H](CO)O)O)O[C@@]6(C[C@H]([C@H]([C@H](O6)[C@@H](CO)O)O)O)C(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])OP(=O)([O-])[O-])OC(=O)C[C@@H](CCCCCCCCCCC)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O</smiles> is (KDO)4-lipid IVA deprotonated at both phosphono groups and at the uronic acid carboxy groups. It is the major species at pH 7.3. It is a conjugate base of a (KDO)4-lipid IVA.