mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>S(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3NC(=O)C)CO)[C@@H](O[C@@H]4[C@H](O)[C@H](O[C@H]5[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]5CO)O[C@H]6[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]6CO[C@@H]7O[C@H]([C@@H](O)[C@H](O)[C@@H]7O)C)O)O[C@@H]([C@H]4O)CO[C@H]8O[C@@H]([C@@H](O)[C@H](O)[C@@H]8O[C@@H]9O[C@@H]([C@@H](O)[C@H](O)[C@H]9NC(=O)C)CO)CO[C@@H]%10O[C@@H]([C@@H](O)[C@H](O)[C@H]%10NC(=O)C)CO)O[C@@H]2CO)[C@H](NC(=O)C)[C@@H](O)[C@@H]1O)(O)(=O)=O</smiles> is [(2R,3S,4R,5R,6S)-5-Acetamido-6-[(2R,3S,4S,5S,6R)-6-[(2S,3S,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-4-yl]oxy-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl hydrogen sulfate. It is also related to or classified as carbohydrates and carbohydrate derivatives.
The molecule <smiles>C[N+]1(CCN(CC1)C2=CC=CC=C2)C.[I-]</smiles> is a N-arylpiperazine, a quaternary ammonium salt, a piperazinium salt and an organic iodide salt. It has a role as a nicotinic acetylcholine receptor agonist.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O[C@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)NC(=O)C)O[C@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)NC(=O)C)O[C@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)NC(=O)C)O[C@H]5[C@H](O[C@@H]([C@@H]([C@H]5O)NC(=O)C)OCCCNC(=O)CCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@H]6[C@@H]7[C@H](CS6)NC(=O)N7)CO)CO)CO)CO)CO)O)O</smiles> is a pentasaccharide derivative in which N-acetyl-alpha-D-galactosaminyl-(1->4)-N-acetyl-alpha-D-galactosaminyl-(1->4)-N-acetyl-alpha-D-galactosaminyl-(1->4)-N-acetyl-alpha-D-galactosaminyl-(1->4)-N-acetyl-alpha-D-galactosamine is linked glycosidically to biotin via a (21-oxo-3,6,9,12,15,18-hexaoxa-22-azapentacosan-1-yl)amino spacer. One of a set of synthesised biotinylated oligo-alpha-(1->4)-D-galactosamines comprising from two to six monosaccharide units, along with their N-acetylated derivatives (PMID:31913631), aimed at analysing the specificity of the antibody responses to a complex exopolysaccharide galactosaminogalactan found in Aspergillus fumigatus, the most important airborne human fungal pathogen in industrialized countries. It is a member of biotins and a pentasaccharide derivative.
The molecule <smiles>N[C@@H](C(O)=O)c1ccc(O)cc1</smiles> is the D-enantiomer of 4-hydroxyphenylglycine. A non-proteinogenic amino acid found in Herpetosiphon aurantiacus. It is also related to or classified as 4-hydroxyphenylglycine .
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)C(=O)NC(C)C</smiles> is (5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-14-[[oxo-(propan-2-ylamino)methyl]amino]-N-propan-2-yl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3F)C(=O)N(C[C@@H]1OC)C)C)C(=O)C</smiles> is N-[(4S,7R,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-fluorobenzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol) where the acyl groups at positions 1 and 2 are stearoyl and arachidonoyl respectively. It derives from an octadecanoic acid and an arachidonic acid. It is a conjugate acid of a 1-stearoyl-2-arachidonoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-).
The molecule <smiles>CCCCCCCCC/C=C\\CCCCC(=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 (6Z)-hexadecenoyl-CoA. It is a conjugate base of a (6Z)-hexadecenoyl-CoA.
The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(NC(=O)[C@H](CC(=O)O)N)OCCCN)O)O)N</smiles> is an organic phosphoramidate that is 5'-O-[amino(3-aminopropoxy)phosphoryl]adenosine in which the nitrogen of the phosphoramidite is acylated by a (2S)-2-amino-3-carboxypropanoyl group. It is an organic phosphoramidate and a nucleotide-amino acid. It derives from an adenosine 5'-monophosphate.
The molecule <smiles>C1CN2CCCc3c2c(C1)cc1cc2cc4CCCN5CCCc(c45)c2[o+]c31</smiles> is an organic heteroheptacyclic compound consisting of a xanthene ring system fused with two octahydro-2H-quinolizine units. It is also related to or classified as organic heteroheptacyclic compound.
The molecule <smiles>C[C@@H](C1=CC=CC=C1)NC(=O)C[C@H]2C=C[C@@H]([C@H](O2)CO)NC(=O)C3=CN=CC=C3</smiles> is N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-3,6-dihydro-2H-pyran-3-yl]-3-pyridinecarboxamide. Its functional parent is nicotinamide. It is also related to or classified as pyridinecarboxamide.
The molecule <smiles>C[C@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3F)C(=O)N(C[C@H]1OC)C)C</smiles> is 2-fluoro-N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-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>C1=CC=C(C=C1)N2C=C(C=C(C2=O)C3=CC=CC=C3C#N)C4=CC=CC=N4.C1=CC=C(C=C1)N2C=C(C=C(C2=O)C3=CC=CC=C3C#N)C4=CC=CC=N4.C1=CC=C(C=C1)N2C=C(C=C(C2=O)C3=CC=CC=C3C#N)C4=CC=CC=N4.C1=CC=C(C=C1)N2C=C(C=C(C2=O)C3=CC=CC=C3C#N)C4=CC=CC=N4.O.O.O</smiles> is a hydrate obtained by combining four molecules of perampanel with three molecules of water. Used as an adjunctive therapy for the treatment of partial-onset seizures in patients with epilepsy. It has a role as an AMPA receptor antagonist and an anticonvulsant. It contains a perampanel.
The molecule <smiles>O1[C@@]23O[C@](C[C@@]1(CC2)CO)([C@]4(O[C@](CC4=O)([C@@H](O)[C@]5(O[C@@]6(O[C@@](CCC6)([C@H](C(O[C@@]7(C[C@](O[C@@]7(C=CC(=C[C@@H](C[C@@]8(O[C@@]3(CC8)[H])C)C)C)[H])([C@]9(OCC[C@H]([C@H]9O)C)O)[H])[H])=O)C)[H])CC5)[H])C)[H])[H]</smiles> is Pectenotoxin 1. It has the role of marine metabolite. It is also related to or classified as polycyclic ether, spiroketal.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 1-octadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-) in which the 2-acyl group is specified as oleoyl. It is a conjugate base of a 1-stearoyl-2-oleoyl-sn-glycero-3-phospho-1D-myo-inositol.
The molecule <smiles>COC1=CC(=C(C=C1)O)C(=O)O</smiles> is a methoxysalicylic acid that is salicylic acid which is carrying a methoxy group at position 5. It has a role as a bacterial metabolite and a human urinary metabolite.
The molecule <smiles>COc1ccnc(CS(=O)c2nc3cc(OC(F)F)ccc3[nH]2)c1OC</smiles> is A member of the class of  benzimidazoles that is 1H-benzimidazole substituted by a difluoromethoxy group at position 5 and a [(3,4-dimethoxypyridin-2-yl)methyl]sulfinyl group at position 2. It has the role of xenobiotic. It has the role of EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor. It has the role of anti-ulcer drug. It has the role of environmental contaminant. It is a conjugate acid of pantoprazole(1-). It is also related to or classified as sulfoxide .    It is also related to or classified as organofluorine compound . It is also related to or classified as benzimidazoles, pyridines, aromatic ether.
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)C3=CC=CC=C3F)C</smiles> is 1-[(4S,7R,8R)-5-[(2-fluorophenyl)-oxomethyl]-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>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)CO)OS(=O)(=O)[O-])O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](O2)C(=O)[O-])O)O)O</smiles> is the conjugate base of dermatan sulfate, obtained by deprotonation of carboxy and sulfate groups. It is a monocarboxylic acid anion, an organosulfate oxoanion and a polyanionic polymer. It is a conjugate base of a dermatan sulfate.
The molecule <smiles>CC(C)(COP(O)(O)=O)[C@@H](O)C(=O)NCCC(O)=O</smiles> is an amidoalkyl phosphate that is the 4-phosphate derivative of (R)-pantothenic acid. It has the role of mouse metabolite. It has the role of Saccharomyces cerevisiae metabolite. It has the role of Escherichia coli metabolite. Its functional parent is (R)-pantothenic acid. It is a conjugate acid of (R)-4'-phosphopantothenate(1-). It is also related to or classified as amidoalkyl phosphate.
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]2OC[C@@H]3[C@H]([C@@H]([C@H]([C@H](O3)O[C@@H]4[C@@H]([C@H]([C@H](O[C@@H]4C(=O)O)O[C@H]5[C@@H]([C@H](O[C@@H]([C@H]5O)O[C@@H]6[C@@H]([C@H](O[C@@H]([C@H]6O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)[C@H](CO)O)O[C@@H]8[C@@H](C[C@@](O[C@@H]8[C@@H](CO[C@@H]9[C@@H]([C@H]([C@H](CO9)N)O)O)O)(C(=O)O)O)O[C@@]1(C[C@H]([C@H]([C@H](O1)[C@@H](CO)O)O)O)C(=O)O)O)[C@H](CO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)[C@H](CO)O)O)O)O)OP(=O)(O)OCCN)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)[C@@H](CO)O)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)[C@H](CO)O)O)O)O)O)N)O)O)[C@@H](CO)O)O)O)CO)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O</smiles> is an oligosaccharide derivative that is a tetradecasaccharide derivative, the oligosaccharide portion of the Proteus penneri strain 15 lipopolysaccharide (LPS) core region.
The molecule <smiles>COC1=CC(=CC2=C1O[C@H]([C@@H]2C=O)C3=CC(=C(C=C3)O)OC)/C=C/C(=O)O</smiles> is a member of the class of 1-benzofurans that is a lignan obtained by cyclodimerisation of ferulic acid. It has a role as a bacterial xenobiotic metabolite. It is a member of 1-benzofurans, an alpha,beta-unsaturated monocarboxylic acid, a lignan, an aldehyde and a member of guaiacols. It derives from a ferulic acid. It is a conjugate acid of a (-)-DCA-CL(1-). It is an enantiomer of a (+)-DCA-CL.
The molecule <smiles>C1=2C(=CNC1=CC=CC2)CC#N</smiles> is A nitrile that is acetonitrile where one of the methyl hydrogens is substituted by a 1H-indol-3-yl group. It has the role of auxin. It has the role of plant hormone. It has the role of plant metabolite. It has the role of human xenobiotic metabolite. Its functional parent is acetonitrile. It is also related to or classified as nitrile . It is also related to or classified as indoles.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)CC3CC3</smiles> is N-[(4R,7S,8R)-5-(2-cyclopropyl-1-oxoethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1C[C@H](N=C1)C(=O)[O-]</smiles> is a 1-pyrroline-5-carboxylate resulting from the removal of the proton from the carboxy group of (S)-1-pyrroline-5-carboxylic acid. It is a conjugate base of a (S)-1-pyrroline-5-carboxylic acid. It is an enantiomer of a (R)-1-pyrroline-5-carboxylate.
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)(O)OP(=O)(O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a polyprenyl phospho oligosaccharide that consists of a beta-D-Glc-(1->3)-alpha-D-GlcNAc moiety linked via a diphospho group to ditrans,octacis-undecaprenol. It is a conjugate acid of a beta-D-Glc-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol(2-).
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]([C@H](CO)NC(=O)C)[C@H]([C@@H](CO)O)O)CO)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O</smiles> is a glycosyl alditol derivative consisting of beta-D-galactopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose and N-acetyl-D-galactosaminitol residues joined in sequence by (1->3) glycosidic bonds. It is a glycosyl alditol derivative and a member of acetamides. It derives from a N-acetyl-D-galactosaminitol and a beta-D-Galp-(1->3)-beta-D-GlcpNAc.
The molecule <smiles>CC(C)N(C(C)C)P(OCCO)OCCCCCCNC(=O)CCc1cc2c(Oc3c(C)c(OC(=O)C(C)(C)C)c(Cl)cc3C22OC(=O)c3cc(Cl)c(Cl)cc23)c(Cl)c1OC(=O)C(C)(C)C</smiles> is A fluorescent dye having an absorption wavelength of 530 nm and an emission wavelength of 550 nm, derived from fluorescein. It has the role of fluorochrome. Its functional parent is fluorescein (lactone form).  It is also related to or classified as pivalate ester . It is also related to or classified as xanthene dye, phosphoramidite.
The molecule <smiles>CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O)(O)O)CO[C@@]2(C[C@H]([C@H]([C@H](O2)[C@@H](CO)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)[C@H](CO)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)[C@H](CO)O)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)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)OC[C@@H]7[C@H]([C@@H]([C@H]([C@H](O7)OP(=O)(O)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC</smiles> is a lipid A derivative having an alpha-D-Glc-(1->3)-L-alpha-D-Hep-(1->3)-L-alpha-D-Hep-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo moiety attached to the free primary hydroxy group of lipid A. It is a member of lipid As, a dodecanoate ester and a tetradecanoate ester. It is a conjugate acid of a glucosyl-(heptosyl)2-(KDO)2-lipid A(6-).
The molecule <smiles>CC[C@]1(C[C@@H](C2=C(C3=C(C=C2[C@H]1C(=O)OC)C(=O)C4=C(C3=O)C(=CC=C4)O)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O[C@H]6C[C@@H]([C@@H]([C@@H](O6)C)O)O)N(C)C)O</smiles> is an anthracycline antibiotic that is produced by Streptomyces galilaeus and also exhibits antineoplastic activity. It has a role as an antimicrobial agent, an antineoplastic agent and a bacterial metabolite. It is an aminoglycoside, an anthracycline, a member of phenols, a polyketide, a disaccharide derivative, a member of tetracenequinones and a methyl ester. It derives from an aklavinone. It is a tautomer of an aclacinomycin S zwitterion.
The molecule <smiles>CC1(C2CCC1(OC(=O)C2)C)C</smiles> is a delta-lactone that is 2-oxabicyclo[3.2.1]octan-3-one substituted by methyl groups at positions 1, 8 and 8 respectively. It has a role as a plant metabolite.
The molecule <smiles>C1[C@H](NCC1O)C(=O)[O-]</smiles> is the L-alpha-amino acid anion that is the conjugate base of 4-hydroxy-L-proline, formed by proton loss from the carboxy group. It is the major microspecies present at pH > 10.6. It has a role as a human metabolite. It is a L-alpha-amino acid anion and a 4-hydroxyprolinate. It is a conjugate base of a 4-hydroxy-L-proline.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3CC3</smiles> is N-[(5S,6R,9S)-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]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H](C1=CC=CC=C1)NC(=O)C[C@H]2C=C[C@H]([C@@H](O2)CO)NC(=O)C3=CN=CC=C3</smiles> is N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-3,6-dihydro-2H-pyran-3-yl]-3-pyridinecarboxamide. Its functional parent is nicotinamide. It is also related to or classified as pyridinecarboxamide.
The molecule <smiles>CCCCCCCCCCC/C=C\\CCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)COP(=O)(O)O</smiles> is a 1,2-diacyl-sn-glycerol 3-phosphate in which the acyl substituents at positions 1 and 2 are specified as oleoyl and (6Z)-octadecenoyl respectively. It derives from an oleic acid and a petroselinic acid. It is a conjugate acid of a 1-oleoyl-2-(6Z)-octadecenoyl-sn-glycero-3-phosphate(2-).
The molecule <smiles>S(O[C@@H]1[C@@H](O)[C@H](O[C@@H]([C@@H](O)[C@H](O)CO[C@@H]2O[C@@H]([C@@H](O[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO)[C@H](O)[C@H]2NC(=O)C)CO)[C@@H](NC(=O)C)CO)O[C@@H]([C@@H]1O)CO)(O)(=O)=O</smiles> is [(2R,3R,4S,5S,6R)-2-[(2S,3R,4S,5R)-2-Acetamido-6-[(2R,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,4,5-trihydroxyhexan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate. It is also related to or classified as carbohydrates and carbohydrate derivatives.
The molecule <smiles>C1[C@@H]([C@@H]([C@H]([C@H](O1)C2=C3C(=C(C(=C2O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C(=O)C=C(O3)C5=CC=C(C=C5)O)O)O)O</smiles> is a flavone C-glycoside that is apigenin attached to a beta-D-glucopyranosyl and a beta-L-arabinopyranosyl residues at positions 6 and 8 respectively via C-glycosidic linkage. It has a role as a plant metabolite. It is a flavone C-glycoside and a dihydroxyflavone. It derives from an apigenin.
The molecule <smiles>COC1=CC(=CC(=C1OC)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C3=CC(=C(C=C3)O)OC)O)O)O</smiles> is a beta-D-glucoside compound having 4,5-dimethoxybenzene-1,3-diol as the anomeric substituent and 4-hydroxy-3-methoxybenzoic acid as the substituent at position 6. It has been isolated from the stems of Gordonia chrysandra and exhibits inhibitory effect on nitric oxide production. It has a role as a metabolite, an anti-inflammatory agent and a plant metabolite. It is a beta-D-glucoside, a benzoate ester, a dimethoxybenzene, a monosaccharide derivative and a member of phenols.
The molecule <smiles>CC(O)C(C)=O</smiles> is A methyl ketone that is butan-2-one substituted by a hydroxy group at position 3. It has the role of metabolite. It is also related to or classified as secondary alpha-hydroxy ketone . It is also related to or classified as methyl ketone.
The molecule <smiles>C[C@@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C=C[C@@H]([C@@H](O2)CO)NC(=O)C3=CN=CC=C3</smiles> is N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-3,6-dihydro-2H-pyran-3-yl]-3-pyridinecarboxamide. Its functional parent is nicotinamide. It is also related to or classified as pyridinecarboxamide.
The molecule <smiles>C[C@@H]1[C@@H](CN(C(=O)C2=CC=CC(=C2OC[C@@H]3[C@H](CC[C@H](O3)CCN(C1=O)C)OC)C#N)C)OC</smiles> is LSM-11995. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CC(=CC=C1N=NC2=CC(=C(C=C2)N=NC3=C(C=C4C=C(C=CC4=C3O)NC(=O)NC5=CC6=CC(=C(C(=C6C=C5)O)N=NC7=C(C=C(C=C7)N=NC8=CC=C(C=C8)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]</smiles> is an organic sodium salt resulting from the formal condensation of Sirius red F3B (acid form) with six equivalents of sodium hydroxide. A polyazo dye used principally in staining methods for collagen and amyloid. It has a role as a fluorochrome and a histological dye. It contains a Sirius red F3B(6-).
The molecule <smiles>O[C@H](COP(O)(O)=O)[C@@H](O)c1c[nH]cn1</smiles> is D-erythro-1-(imidazol-4-yl)glycerol 3-phosphate. It has the role of Escherichia coli metabolite. Its functional parent is glycerol. It is a conjugate acid of D-erythro-1-(imidazol-4-yl)glycerol 3-phosphate(2-). It is also related to or classified as imidazoles, sn-glycerol 3-phosphates.
The molecule <smiles>C1=CC=C(C(=C1)[N+]#N)[As](=O)(O)[O-]</smiles> is the aromatic diazonium ion that is diazotised 2-aminophenylarsonic acid. It has a role as a hapten. It derives from a phenylarsonate(1-).
The molecule <smiles>C(/C(=C\\C(=O)O)/C=C/C(=O)O)C(=O)O</smiles> is muconic acid (stereochemistry of C=C bonds unspecified) substituted at the 3-position by a carboxymethyl group. It derives from a muconic acid.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3=CC=CC=N3</smiles> is N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(2-pyridinyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>OC(=O)[C@H](Cc1ccc(O)c(O)c1)OC(=O)\C=C\c1ccc(O)c(O)c1</smiles> is the (S)-stereoisomer of rosmarinic acid. It is also related to or classified as rosmarinic acid .
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC4=C(C=C3)OCO4)C(=O)N(C[C@@H]1OC)C)C)CC5CC5</smiles> is N-[(4S,7S,8R)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzodioxole-5-carboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCC(C(=O)O)O</smiles> is a monohydroxy fatty acid that is heptanoic acid with a hydroxy group substituted at position C-2. It has a role as a metabolite. It derives from a heptanoic acid.
The molecule <smiles>O1[C@]23[C@@]4(O)[C@@]([C@@]5([C@@](CC4)([C@@]6(OC([C@@]7([C@]8(O)[C@](C7)(C(CC9=C8C=%10C6=C5NC%10C=C9)=C)[H])[H])(C)C)[H])[H])C)(CC[C@@]3(O[C@@H]([C@H](O)[C@@]12[H])C(C)=C)[H])C</smiles> is Penitrem E. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>NC1=C(NC(=O)C2=CC=C(CNC3=NC=CC(=N3)C3=CN=CC=C3)C=C2)C=CC=C1</smiles> is A benzamide obtained by formal condensation of the carboxy group of 4-({[4-(pyridin-3-yl)pyrimidin-2-yl]amino}methyl)benzoic acid with one of the amino groups of benzene-1,2-diamine. It is an orally active and isotype-selective HDAC inhibitor which exhibits antitumour activity (IC50 = 0.15, 0.29, 1.66 and 0.59 muM for HDAC1, HDAC2, HDAC3 and HDAC11). It has the role of autophagy inducer. It has the role of antineoplastic agent. It has the role of hepatotoxic agent. It has the role of EC 3.5.1.98 (histone deacetylase) inhibitor. It has the role of apoptosis inducer. It has the role of cardioprotective agent. It is also related to or classified as secondary carboxamide . It is also related to or classified as benzamides, pyridines, aminopyrimidine, substituted aniline, secondary amino compound.
The molecule <smiles>C1=CC2=C(C(=C1)O)C(=O)O[C@@H]2[C@H](C3=CC=C(C=C3)O)O</smiles> is an isobenzofuranone that is 2-benzofuran-1(3H)-one substituted by a hydroxy group at position 7 and a (S)-hydroxy(4-hydroxyphenyl)methyl group at position 3. It has been isolated from the roots of Scorzonera judaica. It has a role as a plant metabolite. It is a gamma-lactone, an isobenzofuranone, a member of phenols and a secondary alcohol.
The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)CC(=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 a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (11Z,14Z)-3-oxoicosa-11,14-dienoyl-CoA. It is a conjugate base of an (11Z,14Z)-3-oxoicosa-11,14-dienoyl-CoA.
The molecule <smiles>O[C@H]1[C@H](O)[C@@H](OP(O)(O)=O)[C@@H](O)[C@@H](OP(O)(O)=O)[C@@H]1O</smiles> is myo-inositol 1,3-bisphosphate. It has the role of human metabolite. Its functional parent is myo-inositol. It is a conjugate acid of 1D-myo-inositol 1,3-biphosphate(4-). It is also related to or classified as myo-inositol bisphosphate.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)CN(C)C</smiles> is N-[(4S,7S,8R)-5-[2-(dimethylamino)-1-oxoethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>OC(=O)C(CS)CS</smiles> is A sulfur-containing carboxylic acid consisting of isobutyric acid having mercapto substituents on both beta-carbons. Its functional parent is propionic acid. It is a conjugate acid of 3-mercapto-2-mercaptomethylpropanoate(1-). It is also related to or classified as dithiol, sulfur-containing carboxylic acid.