mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@H](CC/C=C(\\C)/C(=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)[C@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5CCC7=CC(=O)CC[C@]67C)C</smiles> is an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 3-oxocholesta-4,24-dien-26-oyl-CoA; major species at pH 7.3. It is a conjugate base of a 3-oxocholesta-4,24-dien-26-oyl-CoA.
The molecule <smiles>CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCCCCCCCCCCC</smiles> is a phosphatidylethanolamine 34:0 zwitterion in which the acyl groups at positions 1 and 2 are both specified as heptadecanoyl. It is a tautomer of a 1,2-diheptadecanoyl-sn-glycero-3-phosphoethanolamine.
The molecule <smiles>C1=CC(=CC=C1N=NC2=C(C=C(C=C2)N)N)S(=O)(=O)N</smiles> is a diphenyldiazene compound having two amino substituents at the 2- and 4-positions and an aminosulphonyl substituent at the 4'-position. It was the first antibacterial drug, (introduced 1935) and the first of the sulfonamide antibiotics. It has a role as an antimicrobial agent and an antibacterial drug. It is a member of azobenzenes and a sulfonamide. It derives from a sulfanilamide.
The molecule <smiles>C[C@H]1[C@H](O1)P(=O)(O)O</smiles> is a phosphonic acid having an (R,S)-1,2-epoxypropyl group attached to phosphorus. It has a role as an antimicrobial agent and an EC 2.5.1.7 (UDP-N-acetylglucosamine 1-carboxyvinyltransferase) inhibitor. It is an epoxide and a member of phosphonic acids. It derives from a phosphonic acid. It is a conjugate acid of a (1R,2S)-epoxypropylphosphonate(1-).
The molecule <smiles>CC(=O)Nc1ccccc1</smiles> is A member of the class of acetamides that is acetamide in which one of the hydrogens attached to the nitrogen is substituted by a phenyl group. It has the role of analgesic. Its functional parent is acetic acid. It is also related to or classified as anilide . It is also related to or classified as acetamides.
The molecule <smiles>CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3F</smiles> is a 1,4-benzodiazepinone, an organochlorine compound and an organofluorine compound. It has a role as an anxiolytic drug. It derives from a monofluorobenzene and a diazepam.
The molecule <smiles>O1CCN(CC1)CC(=O)NC2=NOC(=C2)C</smiles> is N1-(5-methylisoxazol-3-yl)-2-morpholinoacetamide. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C(CCCN)CCN.C(CCCN)CCN.N.N.N.N.N.N.Cl[Pt+].Cl[Pt+].[Pt+2]</smiles> is a platinum coordination entity that is the cationic portion of triplatin tetranitrate. It has a role as an antineoplastic agent. It is a platinum coordination entity and an organic cation.
The molecule <smiles>C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@H](C)CO</smiles> is N-[(2R,3S)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-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=CC2=C(C=C1N)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O</smiles> is a flavin mononucleotide that is 8-amino-8-demethylriboflavin in which the hydroxy hydrogen at position 5' of the ribitol fragment has been replaced by a phosphono group. It is a flavin mononucleotide and a ribitol phosphate. It derives from an 8-amino-8-demethylriboflavin. It is a conjugate acid of an 8-amino-8-demethylriboflavin 5'-phosphate(3-).
The molecule <smiles>CC(=O)CC(N)=O</smiles> is A monocarboxylic acid amide of acetoacetic acid. Its functional parent is acetoacetic acid. It is also related to or classified as monocarboxylic acid amide .
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4CC4</smiles> is 1-[(3S,9S,10S)-9-[[cyclopropylmethyl(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-phenylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1([C@H]2CC[C@@]1(C(=O)C2)CS(=O)(=O)[O-])C</smiles> is the R enantiomer of camphorsulfonate. It is a conjugate base of a (R)-camphorsulfonic acid. It is an enantiomer of a (S)-camphorsulfonate.
The molecule <smiles>C1CC1CC(=O)N2[C@H]([C@H](C23CN(C3)C(=O)C4=CC=NC=C4)C5=CC=CC=C5)CO</smiles> is 2-cyclopropyl-1-[(2R,3R)-2-(hydroxymethyl)-6-[oxo(pyridin-4-yl)methyl]-3-phenyl-1,6-diazaspiro[3.3]heptan-1-yl]ethanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>OCc1ccc(Cl)cc1Cl</smiles> is A member of the class of benzyl alcohols that is benzyl alcohol in which the hydrogens at positions 2 and 4 are replaced by chlorines. It has the role of antiseptic drug.  It is also related to or classified as dichlorobenzene . It is also related to or classified as benzyl alcohols.
The molecule <smiles>CC(=O)N[C@@H](CS)C(=O)O</smiles> is an N-acetyl-L-amino acid that is the N-acetylated derivative of the natural amino acid L-cysteine. It has a role as an antiinfective agent, an antioxidant, an antiviral drug, an antidote to paracetamol poisoning, a vulnerary, a mucolytic, a human metabolite and a radical scavenger. It is a L-cysteine derivative, an acetylcysteine and a N-acetyl-L-amino acid. It is a conjugate acid of a N-acetyl-L-cysteinate.
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=CC=C3)[C@H](C)CO)C)CN(C)C(=O)NC4=CC=C(C=C4)F</smiles> is 1-[[(3S,9R,10S)-16-(benzenesulfonamido)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-3-(4-fluorophenyl)-1-methylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1CC=C(C1)C2=CC=C(C=C2)[C@@H]3[C@H]4CN(CC(=O)N4[C@H]3CO)S(=O)(=O)C5=CC=CC(=C5)F</smiles> is (6S,7R,8R)-7-[4-(1-cyclopentenyl)phenyl]-4-(3-fluorophenyl)sulfonyl-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>CCCN[C@H]1CCC2=C(C1)SC(=N2)N</smiles> is a member of the class of benzothiazoles that is 4,5,6,7-tetrahydro-1,3-benzothiazole in which the hydrogens at the 2 and 6-pro-S-positions are substituted by amino and propylamino groups, respectively. It has a role as an antiparkinson drug, a dopamine agonist, an antidyskinesia agent and a radical scavenger. It is a member of benzothiazoles and a diamine. It is a conjugate base of a pramipexole(2+).
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)COP(=O)(O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O</smiles> is a UDP-amino sugar that is UDP-N-acetyl-alpha-D-glucosamine having an alpha-D-galactose-1-phospho moiety attached at position 6. It derives from an UDP-D-glucosamine. It is a conjugate acid of an UDP-N-acetyl-6-(alpha-D-galactose-1-phosphonato)-alpha-D-glucosamine(3-).
The molecule <smiles>[H][C@@]12Cc3c[nH]c4cccc(C1=C[C@H](CN2C)C(=O)N[C@]1(C)O[C@]2(O)N([C@@H](CC(C)C)C(=O)N5CCC[C@@]25[H])C1=O)c34</smiles> is an  ergot alkaloid isolated from the fungus Epichloe typhina. It has the role of fungal metabolite. It is also related to or classified as ergot alkaloid.
The molecule <smiles>C[C@H](C#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CCCCN3[C@@H]2CO)C(=O)C4=CC5=C(C=C4)OCO5)O</smiles> is 1,3-benzodioxol-5-yl-[(8S,9R,10S)-9-[4-[(3R)-3-hydroxybut-1-ynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC1=CC2=C(C=C1C=O)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O</smiles> is a flavin mononucleotide that is FMN in which the 8-methyl group has been oxidised to the corresponding aldehyde. It is a flavin mononucleotide, a ribitol phosphate and an arenecarbaldehyde. It derives from a FMN. It is a conjugate acid of an 8-formyl-8-demethylriboflavin 5'-phosphate(3-).
The molecule <smiles>[H]C(C)=NO</smiles> is an aldoxime derived from acetaldehyde. It has the role of plant metabolite. It is also related to or classified as aliphatic aldoxime .
The molecule <smiles>C[C@@H]1CC[C@H]([C@@H]2[C@H]1CCC(=C2)C)[C@@H](C)C=O</smiles> is a sesquiterpenoid aldehyde, an intermedediate and reduction product from artemisinic aldehyde in the biosynthesis of artemisinin from artemisinic alcohol in Artemisia annua. It is a sesquiterpenoid, an aldehyde and a member of octahydronaphthalenes. It derives from an artemisinic aldehyde.
The molecule <smiles>COC1=CC(=C(C=C1)C2=CC3=C(O2)C=CC(=C3)CCCO)O</smiles> is a member of the class of benzofurans that is 1-benzofuran substituted by a 2-hydroxy-4-methoxyphenyl group at position 2 and a 3-hydroxypropyl group at position 5. It is a lignan derivative isolated from the roots of Krameria lappacea. It has a role as an anti-inflammatory agent, a cyclooxygenase 1 inhibitor, a cyclooxygenase 2 inhibitor, a plant metabolite and a NF-kappaB inhibitor. It is a member of benzofurans, a monomethoxybenzene, a member of phenols and a primary alcohol.
The molecule <smiles>C=CC(C)(C)[C@]12C[C@]3([H])C(=[NH+]C4=CC=CC=C4C(N3[C@@]1([H])NC5=CC=CC=C52)=O)[O-]</smiles> is major microspecies at pH 7.3. Its functional parent is (3R)-3-(1H-Indol-3-ylmethyl)-3H-1,4-benzodiazepine-2,5-diol.  It is also related to or classified as zwitterion . It is also related to or classified as benzodiazepine.
The molecule <smiles>CS(=O)(=O)N1C[C@@H]2[C@@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)Br</smiles> is (6S,7S,8S)-7-(4-bromophenyl)-8-(hydroxymethyl)-4-methylsulfonyl-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CN1C=NC2=C1C(=O)N(C(=O)N2C)C.C1=CC=C(C=C1)C(=O)[O-].[Na+]</smiles> is a mixture of caffeine and sodium benzoate. It is used for the treatment of acute respiratory depression associated with overdosage of CNS depressant drugs and also used in combination with ergotamine to prevent vascular headaches. It contains a caffeine and a sodium benzoate.
The molecule <smiles>O1C(C(O)(C(C1C2=CC(OC)=C(O)C=C2)C)C)C3=CC(OC)=C(O)C=C3</smiles> is 2,5-bis(4-hydroxy-3-methoxyphenyl)-3,4-dimethyloxolan-3-ol. It is also related to or classified as glycoside . It is also related to or classified as lignan .
The molecule <smiles>CC(=O)N1CC2(C1)[C@@H]([C@H](N2CC3=CC=CC=C3F)CO)C4=CC=CC=C4</smiles> is 1-[(2S,3R)-1-[(2-fluorophenyl)methyl]-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]ethanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC1=NC=C(C(=C1O)CO)COP(=O)([O-])[O-]</smiles> is dianion of pyridoxine 5'-phosphate. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a pyridoxine 5'-phosphate.
The molecule <smiles>CC(=O)c1ccc(cc1)S(=O)(=O)NC(=O)NC1CCCCC1</smiles> is an N-sulfonylurea that is urea in which a hydrogen attached to one of the nitrogens is replaced by a p-acetylphenylsulfonyl group, while a hydrogen attached to the other nitrogen is replaced by a cyclohexyl group. It has the role of hypoglycemic agent. It has the role of insulin secretagogue.  It is also related to or classified as N-sulfonylurea . It is also related to or classified as acetophenones.
The molecule <smiles>COC(=O)/C=C/C1=CC(=CC=C1)O</smiles> is a cinnamate ester that is the methyl ester of (E)-3-hydroxycinnamic acid It is a cinnamate ester, a member of phenols and a methyl ester. It derives from a trans-3-coumaric acid.
The molecule <smiles>C12=NC(=O)N=C1N=C(NC2=O)N</smiles> is an oxopurine that is guanine which is substituted by an oxo group at position 8. It is an oxopurine and a member of 2-aminopurines. It derives from a guanine.
The molecule <smiles>CC(=CC(=O)NCC(C1=CC(=O)C2=NC=CC3=C2C1=NC4=CC=CC=C34)OC)C</smiles> is an alkaloid that is an enamide obtained by the formal condensation of 3-methylbut-2-enoic acid with 6-(2-amino-1-methoxyethyl)-4H-pyrido[2,3,4-kl]acridin-4-one. It is isolated from the Okinawan marine tunicate Cystodytes dellechiajei and exhibits cytotoxicity against human epidermoid carcinoma KB cells. It has a role as a metabolite and an antineoplastic agent. It is an alkaloid, an enone, an enamide, an organic heterotetracyclic compound, an ether and a secondary carboxamide. It derives from a 3-methylbut-2-enoic acid.
The molecule <smiles>CC(C)[C@H]1C(N[C@H](CO)CC=2C=3C(N1C)=CC=CC3NC2)=O</smiles> is A 9-membered ring that is a potent protein kinase C activator. It is also related to or classified as indoles.
The molecule <smiles>C1CC1CC(=O)N2CC3(C2)[C@@H]([C@H](N3CC4=CC=CC=N4)CO)C5=CC=CC=C5</smiles> is 2-cyclopropyl-1-[(2S,3R)-2-(hydroxymethyl)-3-phenyl-1-(2-pyridinylmethyl)-1,6-diazaspiro[3.3]heptan-6-yl]ethanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CCOC(=O)CN1C2=C(C=CC=C2Cl)SC1=O</smiles> is the ethyl ester of benazolin. It is used as a post-emergence herbicide used (generally as a salt or ester) for the control of annual weeds in wheat and oilseed rape. It is not approved for use with the European Union. It has a role as a proherbicide and a synthetic auxin. It is a member of benzothiazoles, an organochlorine pesticide and an ethyl ester. It derives from a benazolin.
The molecule <smiles>[H][C@@]12CC(=O)O[C@]1([H])C1=C([C@@H](CCC)O2)C(=O)c2c(O)cccc2C1=O</smiles> is frenolicin B. It has the role of metabolite.  It is also related to or classified as benzoisochromanequinone . It is also related to or classified as p-quinones.
The molecule <smiles>Cc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CCC([O-])=O)c(C)c5CCC([O-])=O)c(C)c4CCC([O-])=O)c(CCC([O-])=O)c3C</smiles> is tetracarboxylate anion of coproporphyrinogen III. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as cyclic tetrapyrrole anion.
The molecule <smiles>CC(=O)CC(=O)CCC1=CC=C(C=C1)NC(=O)CCCC(=O)O</smiles> is a carbamoyl derivative of butyric acid which includes a 1,3-diketone functionality. It has a role as a hapten. It derives from a butyric acid.
The molecule <smiles>CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C=C(C(=C3C)CC=C(C)C)O)C=O)O</smiles> is a member of the class of depsidones that is 11H-dibenzo[b,e][1,4]dioxepine substituted by hydroxy groups at position 3 and 7, methyl group at positions 1 and 9, a prenyl group at position 8, an oxo group at position 11 and a formyl group at position 4. Isolated from Chaetomium brasiliense it exhibits cytotoxic activity. It has a role as an antineoplastic agent and a Chaetomium metabolite. It is an aldehyde, a member of depsidones, an organic heterotricyclic compound and a polyphenol.
The molecule <smiles>[C@@H]1(C(CC[C@]2(C(CCC[C@]12C)(C)C)[H])=C)CO</smiles> is A drimane-type sesquiterpenoid orginally isolated from the liverwort Diplophyllum albicans. It exhibits fish antifeedant, antifungal and antineoplastic activities. It has the role of antifeedant. It has the role of antineoplastic agent. It has the role of antifungal agent. It has the role of mammalian metabolite. It has the role of marine metabolite. It has the role of plant metabolite. It has the role of fungal metabolite. It is also related to or classified as homoallylic alcohol . It is also related to or classified as primary alcohol . It is also related to or classified as sesquiterpenoid, carbobicyclic compound.
The molecule <smiles>C1=CC(=C(C=C1NC(=S)NCCCC[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)NCCCC[C@@H](C(=O)N)NC(=O)CCOCCOCC(=O)NC[C@@H](C(=O)O)NC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-])N)C(=O)O)C3=C4C=CC(=O)C=C4OC5=C3C=CC(=C5)O</smiles> is an L-lysyl-L-glutamine dipetide in which the N(6) of the lysyl residue is linked to an acid-form fluorescein derivative and the glutamine residue carries an N-(2,4-dinitrophenyl)-L-alanine-containing substituent. It is used as a fluorescently labelled hapten. It has a role as an epitope and a hapten. It contains a 2,4-dinitrophenyl group.
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1OP(O)(=O)OP(O)(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C</smiles> is A polyprenyl glycosyl diphosphate having N-acetyl-D-glucosamine as the glycosyl fragment. It has the role of Escherichia coli metabolite. It is a conjugate acid of N-acetyl-D-glucosaminyl-1-diphospho-ditrans,polycis-undecaprenol(2-). It is also related to or classified as N-acyl-D-glucosamine 1-phosphate, polyprenyl glycosyl phosphate.
The molecule <smiles>C1=CC=C2C(=C1)C=CC=C2N=NC3=C(C=CC4=CC(=CC(=C43)S(=O)(=O)[O-])S(=O)(=O)[O-])O</smiles> is an organosulfonate oxoanion resulting from the removal of a proton from both of the sulfo groups of 7-hydroxy-8-[(naphthalen-1-yl)diazenyl]naphthalene-1,3-disulfonic acid. It is a conjugate base of a 7-hydroxy-8-[(naphthalen-1-yl)diazenyl]naphthalene-1,3-disulfonic acid.
The molecule <smiles>C(P(=O)(O)[O-])(P(=O)(O)[O-])(Cl)Cl.[Na+].[Na+]</smiles> is the disodium salt of clodronic acid. It inhibits bone resorption and soft tissue calcification, and is used (generally as the tetrahydrate) as an adjunct in the treatment of severe hypercalcaemia associated with malignancy, and in the management of osteolytic lesions and bone pain associated with skeletal metastases. It has a role as a bone density conservation agent. It is an organic sodium salt and a one-carbon compound. It contains a clondronate(2-).
The molecule <smiles>CCCC#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)S(=O)(=O)C4=CC=CC=C4C</smiles> is (6S,7S,8R)-8-(hydroxymethyl)-4-(2-methylphenyl)sulfonyl-7-(4-pent-1-ynylphenyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
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=CC=C3)[C@H](C)CO)C)CN(C)CC4=CC=C(C=C4)OC</smiles> is N-[(3R,9S,10R)-12-[(2R)-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>CCC(C)CCCCCCCC/C=C/[C@H]([C@H](CO)N)O</smiles> is a sphingoid that is hexadecasphingosine substituted at position 14 by a methyl group. It is an aminodiol and a sphingoid. It is a conjugate base of a 14-methylhexadecasphingosine(1+).
The molecule <smiles>C(C[C@H](C(=O)[O-])NC(=O)CC(CC(=O)[O-])(C(=O)[O-])O)CNC(=O)CC(CC(=O)[O-])(C(=O)[O-])O</smiles> is the structure is based on pmid:19138128. There is not evidence supporting the stereoconfiguration of the (R)-citryl group on N(2), so if you find evidence supporting it being (S) you are welcome to change the structure. It is a conjugate base of a staphyloferrin A.
The molecule <smiles>[H]C(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H](C)O</smiles> is aldehydo-D-fucose. It is also related to or classified as D-fucose . It is also related to or classified as aldehydo-fucose .
The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC(=O)[O-]</smiles> is an anionic phospholipid obtained by deprotonation of the free carboxy group of 1-hexadecyl-2-succinyl-sn-glycero-3-phosphocholine; major species at pH 7.3. It is an anionic phospholipid and a monocarboxylic acid anion. It is a conjugate base of a 1-hexadecyl-2-succinyl-sn-glycero-3-phosphocholine.
The molecule <smiles>C1=CC(=C(C=C1C(=O)C(CC2(C(O2)O)C3=CC(=C(C=C3)O)O)O)O)O</smiles> is a norlignan that is 3-deoxypentodialdo-5,4-oxirose substituted at positions 1 and 4 by 3,4-dihydroxyphenyl groups. It is isolated from the rhizomes of Curculigo crassifolia and exhibits strong radical scavenging activity. It has a role as a metabolite and a radical scavenger. It is a member of catechols, an epoxide, a tertiary alcohol, a secondary alcohol, a norlignan, an aromatic ketone and a secondary alpha-hydroxy ketone.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)CC4=CC=CC=C4</smiles> is N-[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CC=C2C=C(C(=CC2=C1)C(=O)N/N=C/C3=CC(=C(C=C3)O)O)O</smiles> is a carbohydrazide resulting from the formal condensation of the hydrazone moiety of 3,4-dihydroxybenzaldehyde hydrazone with the carboxy group of 3-hydroxy-2-naphthoic acid. It is a cell-permeable, reversible noncompetitive inhibitor of the GTPase activity of dynamin 1 and 2 and Drp1 (mitochondrial), while exhibiting no significant effect against two other small GTPases, MxA and Cdc42. It has a role as an EC 3.6.5.5 (dynamin GTPase) inhibitor. It is a member of catechols, a member of naphthols, a hydrazide and a hydrazone. It derives from a 3-Hydroxy-2-naphthoate.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)OCC</smiles> is a long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of arachidonic acid with the hydroxy group of ethanol. It has a role as a human xenobiotic metabolite and a human blood serum metabolite. It derives from an arachidonic acid.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)CC4=CC=CC=C4</smiles> is N-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide. 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]([C@H](CO)O)[C@H]([C@@H](CO)O)O)CO)O)O</smiles> is a disaccharide that is D-galactitol in which the hydroxy group at position 3 has been converted to the corresponding 2-acetamido-2-deoxy-beta-D-glucopyranoside. It is an amino disaccharide and a member of acetamides. It derives from a N-acetyl-beta-D-glucosamine and a galactitol.
The molecule <smiles>C([C@@H](C(=O)O)NC(=O)N)S</smiles> is a cysteine derivative that is the N-carbamoyl derivative of L-cysteine. It has a role as an antifungal agent and a cosmetic. It is a conjugate acid of a N-carbamoyl-L-cysteinate(1-).
The molecule <smiles>C=CC(C)(C)[C@]12C[C@]3([H])C(=[NH+]C4=CC=CC=C4C(N3[C@@]1([H])N(C(C)=O)C5=CC=CC=C52)=O)[O-]</smiles> is major microspecies at pH 7.3. Its functional parent is (2R,3S,11R)-aszonalenin zwitterion.  It is also related to or classified as zwitterion . It is also related to or classified as benzodiazepine.
The molecule <smiles>C[N+](C)(C)[C@@H](CCC1=NC=C(N1)C[C@@H](C(=O)[O-])[NH3+])C(=O)N</smiles> is a zwitterionic tautomer of diphthamide having an anionic carboxy group and a protonated primary amino group. It is a tautomer of a diphthamide.
The molecule <smiles>CC(=O)NO</smiles> is a member of the class of acetohydroxamic acids that is acetamide in which one of the amino hydrogens has been replaced by a hydroxy group. It has a role as an EC 3.5.1.5 (urease) inhibitor and an algal metabolite. It derives from an acetamide. It is a tautomer of a N-hydroxyacetimidic acid.
The molecule <smiles>C(=C\\C(=O)[O-])\\C(=C/C(=O)C(=O)[O-])\\N</smiles> is a polyunsaturated dicarboxylic acid dianion resulting from the deprotonation of both of the carboxy groups of (2Z,4E)-4-amino-6-oxohepta-2,4-dienedioic acid. The major species at pH 7.3. It is a polyunsaturated dicarboxylic acid dianion and an oxo dicarboxylic acid dianion. It is a conjugate base of a (2Z,4E)-4-amino-6-oxohepta-2,4-dienedioic acid.
The molecule <smiles>C(C(OC(F)F)(F)F)(F)Cl</smiles> is an ether in which the oxygen atom is connected to 2-chloro-1,1,2-trifluoroethyl and difluoromethyl groups. It has a role as an anaesthetic. It is an organofluorine compound, an organochlorine compound and an ether. It derives from a methoxyethane.