mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>[NH3+]CCC[C@H]([NH3+])C([O-])=O</smiles> is A polar amino acid zwitterion of L-ornithine. It is a conjugate acid of L-ornithine. It is also related to or classified as ornithinium(1+) . It is also related to or classified as polar amino acid zwitterion .
The molecule <smiles>BrCC(Br)(CCC#N)C#N</smiles> is an organobromine compound that consists of pentanedinitrile bearing bromo and bromomethyl substituents at position 2. It has the role of sensitiser. It has the role of allergen. It is also related to or classified as organobromine compound . It is also related to or classified as aliphatic nitrile .
The molecule <smiles>OC(=O)c1cc(cc(c1)C([O-])=O)C([O-])=O</smiles> is benzene-1,3,5-tricarboxylate(2-). It is a conjugate acid of benzene-1,3,5-tricarboxylate(3-). It is also related to or classified as tricarboxylic acid dianion.
The molecule <smiles>CP(O)(=O)CCC(=O)C(O)=O</smiles> is A butyric acid derivative having an oxo group at the 2-position and a hydroxymethylphosphinyl moiety at the 4-position. Its functional parent is butyric acid. It is a conjugate acid of 4-(hydroxymethylphosphinyl)-2-oxobutyrate. It is also related to or classified as 2-oxo monocarboxylic acid .
The molecule <smiles>OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)occ(-c2ccc(O)cc2)c3=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is genistein 7-O-beta-D-glucoside. Its functional parent is genistein. It is a conjugate acid of genistein 7-O-beta-D-glucoside(1-). It is also related to or classified as 7-hydroxyisoflavones 7-O-beta-D-glucoside .
The molecule <smiles>C[C@H]1C[C@]2([C@H]([C@H]1OC(=C)C)[C@H](/C(=C\\C[C@H]3[C@H](C3(C)C)/C=C(/C2=O)\\C)/C)OC(=C)C)OC(=O)/C=C/C4=CC=CC=C4</smiles> is a lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It is a cinnamate ester and a lathyrane diterpenoid.
The molecule <smiles>CC1=C(SC=[N+]1CC2=CN=C(NC2=O)C)CCO.[Cl-]</smiles> is a organic chloride salt having oxythiamine as the counterion. It has a role as an antimetabolite and a vitamin B1 antagonist. It contains an oxythiamine(1+).
The molecule <smiles>O=C1C(C(=O)N)=CNC(=C1)[C@@H](O)C2=CC=CC=C2</smiles> is Penipyridone A. Its functional parent is nicotinamide. It is also related to or classified as pyridinecarboxamide.
The molecule <smiles>C(C(CCC#N)(Br)C#N)Br.C(C)(O)OC1=CC=CC=C1.C(C)(O)OC1=CC=CC=C1.C(C)(O)OC1=CC=CC=C1.C(C)(O)OC1=CC=CC=C1</smiles> is A preservative for cosmetics and toiletries containing two active ingredients, 1,2-dibromo-2,4-dicyanobutane and 2-phenoxyethanol in the ratio 1:4. It is also related to or classified as mixture.
The molecule <smiles>O(C1=C(OC)C=C(C=C1)/C=C\C)C(=O)CC2=CC=CC=C2</smiles> is Isoeugenol phenylacetate. It is also related to or classified as phenols . It is also related to or classified as benzoate ester.
The molecule <smiles>O=C(CCCCCCCCC(O)=O)CCCCCCCC</smiles> is 10-Oxooctadecanoic acid. It is a conjugate acid of 10-KOMA(1-). It is also related to or classified as long-chain fatty acid .
The molecule <smiles>OC[C@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](Oc4c(oc5cc(O)cc(O)c5c4=O)-c4ccc(O)c(O)c4)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A quercetin O-glucoside that is quercetin attached to a beta-D-sophorotriosyl residue at position 3 via a glycosidic linkage. It has the role of hepatoprotective agent. It has the role of plant metabolite. It is also related to or classified as tetrahydroxyflavone . It is also related to or classified as trisaccharide derivative, quercetin O-glucoside.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-D-GlcpNAc where the N-acetyl-D-glucosamine at the reducing end has beta-configuration at its anomeric centre. It is also related to or classified as beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-D-GlcpNAc .
The molecule <smiles>C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)OS(=O)(=O)O)C)C</smiles> is a steroid sulfate that is lithocholic acid in which the hydroxy hydrogen at position 3 has been replaced by a sulfo group. It derives from a lithocholic acid. It is a conjugate acid of a lithocholate sulfate(2-).
The molecule <smiles>S(OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(=O)C)[C@@H](O[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O[C@@H]4O[C@H]([C@@H](O)[C@@H](O)[C@@H]4O)C)CO)[C@H]2O)[C@H](NC(=O)C)[C@@H](O)[C@@H]1O[C@@H]5O[C@@H]([C@H](O)[C@H](O)[C@H]5O)CO)(O)(=O)=O</smiles> is [(2R,3S,4R,5R,6R)-5-Acetamido-6-[[(2R,3R,4R,5R,6R)-5-acetamido-4-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl hydrogen sulfate. It is also related to or classified as carbohydrates and carbohydrate derivatives.
The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OCCCCCC(=O)OC)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)C)NC=O)OC)OC)NC=O</smiles> is a glycoside that consists of an N-formyl-2,3-di-O-methyl-alpha-D-perosamine residue linked (1->3) to an N-formyl-alpha-D-perosamine residue which is linked glycosidically to a 5-(methoxycarbonyl)pentyl group. It is a disaccharide derivative, a glycoside and a methyl ester.
The molecule <smiles>O=C(CCCCCCCCCCC)CC(=O)CCC1=CC(OC)=C(O)C=C1</smiles> is [12]-Gingerdione.  It is also related to or classified as phenols . It is also related to or classified as monomethoxybenzene, beta-diketone.
The molecule <smiles>C1=2C=C(C=C(C2C(O[C@@]3(C[C@H]([C@@H](C=C13)O)O)C)=O)O)OC</smiles> is A benzochromenone mycotoxin isolated from the fungus Allernaria tenuis. It has the role of mycotoxin. It is also related to or classified as benzochromenone.
The molecule <smiles>CC1CCC2=C(C1)SC3=C2C(=O)N(C(=N3)SC)C</smiles> is 3,7-dimethyl-2-(methylthio)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>CO[C@@H]1[C@H](O)[C@@H](COP(O)(O)=O)O[C@H]1n1cnc2c(N)ncnc12</smiles> is A adenosine 5'-phosphate that is the 2'-O-methyl derivative of adenosine 5'-monophosphate. Its functional parent is adenosine 5'-monophosphate. It is also related to or classified as purine ribonucleoside 5'-monophosphate, adenosine 5'-phosphate.
The molecule <smiles>O=C(CCC/C=C\C/C=C\C/C=C\C(C(C(CCCCC)O)O)O)O</smiles> is A trihydroxyicosatrienoic acid that is (5Z,8Z,11Z)-icosatrienoic acid in which the three hydroxy groups are located at positions 13, 14 and 15. It is a conjugate acid of 13,14,15-trihydroxy-(5Z,8Z,11Z)-icosatrienoate. It is also related to or classified as secondary allylic alcohol . It is also related to or classified as trihydroxyicosatrienoic acid.
The molecule <smiles>c1ccc2sccc2c1</smiles> is 1-benzothiophene. It is also related to or classified as benzothiophene . It is also related to or classified as 1-benzothiophenes.
The molecule <smiles>OC(=O)c1ccc(cc1)\N=N\c1ccc(cc1)S(O)(=O)=O</smiles> is A member of the class of azobenzenes that is azobenzene in which the para position of one of the phenyl groups is substituted by a carboxy group, whilst that of the other phenyl group is substituted by a sulfo group. It is a conjugate acid of 4-carboxylato-4'-sulfonatoazobenzene. It is also related to or classified as azobenzenes . It is also related to or classified as monocarboxylic acid, sulfobenzoic acid.
The molecule <smiles>C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CCCCCCC/C=C\\CCCCCCCC(=O)O</smiles> is an O-acylcarnitine having (9Z)-17-carboxyheptadec-9-enoyl as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine, a carboxylic ester and an ammonium betaine. It derives from a carnitine.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)CO[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O)O)O</smiles> is an amino trisaccharide consisting of two beta-D-galactopyranose residues and a 2-acetamido-2-deoxy-D-glucopyranose residue joined in sequence by (1->6) glycosidic bonds. It is an amino trisaccharide and a member of acetamides. It derives from a beta-D-Galp-(1->6)-D-GlcNAcp and a beta-(1->6)-galactobiose.
The molecule <smiles>Cc1cc(Cl)ccc1OCC(O)=O</smiles> is A chlorophenoxyacetic acid that is (4-chlorophenoxy)acetic acid substituted by a methyl group at position 2. It has the role of synthetic auxin. It has the role of phenoxy herbicide. It has the role of environmental contaminant. It is a conjugate acid of (4-chloro-2-methylphenoxy)acetate. It is also related to or classified as chlorophenoxyacetic acid, monochlorobenzenes.
The molecule <smiles>N1C(C(=C(C1CC(C)C)O)C(C)=O)=O</smiles> is A pyrroline cyclic ketone that is an isomer of tenuazonic acid, a mycotoxin produced by various plant pathogenic fungi. It is also related to or classified as pyrroline . It is also related to or classified as cyclic ketone.
The molecule <smiles>FC1CCC(CC1)C(O)=O</smiles> is 4-Fluorocyclohexane-1-carboxylic acid. It is also related to or classified as organohalogen compound . It is also related to or classified as alicyclic compound.
The molecule <smiles>O=C(CCC/C=C\C/C=C\C/C=C\C([C@@H]1[C@H](CCCCC)O1)O)O</smiles> is A 13-hydroxy-14,15-epoxy-(5Z,8Z,11Z)-icosatrienoic acid in which the chiral centres at positions 14 and 15 have R- and S-configuration respectively while that at position 13 remains unspecified. It has the role of human metabolite. It is a conjugate acid of 13-hydroxy-(14R,15S)-epoxy-(5Z,8Z,11Z)-icosatrienoate(1-). It is also related to or classified as 13-hydroxy-14,15-epoxy-(5Z,8Z,11Z)-icosatrienoic acid .
The molecule <smiles>O[C@H](Cc1c[nH]c2ccc(OCc3ccccc3)cc12)C([O-])=O</smiles> is the conjugate base of (R)-3-(5-benzyloxyindol-3-yl)lactic acid. Its functional parent is propionate. It is also related to or classified as hydroxy monocarboxylic acid anion.
The molecule <smiles>Cc1[nH]c(Cc2[nH]cc(CCC(O)=O)c2CC(O)=O)c(CCC(O)=O)c1CC(O)=O</smiles> is dipyrromethane cofactor. It has the role of cofactor. It has the role of prosthetic group. It is a conjugate acid of dipyrromethane cofactor(4-). It is also related to or classified as tetracarboxylic acid.
The molecule <smiles>F[Ni-3](F)(F)(F)(F)F</smiles> is hexafluoronickelate(3-). It is also related to or classified as nickel coordination entity, perfluorometallate anion.
The molecule <smiles>CCCCCC#CC\C=C/CCCCCCCC(O)=O</smiles> is an octadecenynoic acid having a cis-double bond at C-9 and a triple bond at position 12. It is a conjugate acid of crepenynate. It is also related to or classified as octadecenynoic acid.
The molecule <smiles>CCN[C@H]1CN(S(=O)(=O)C2=C1C=C(S2)S(=O)(=O)N)CCCOC</smiles> is a sulfonamide and a thienothiazine. It has a role as an antiglaucoma drug and an EC 4.2.1.1 (carbonic anhydrase) inhibitor.
The molecule <smiles>P(OC[C@@H](CO)OC(CCCCCCCCCCCCCCC)=O)(=O)(OCC[NH3+])[O-]</smiles> is A 2-acyl-sn-glycero-3-phosphoethanolamine zwitterion obtained by transfer of a proton from the phosphate to the amino group of 2-hexadecanoyl-sn-glycero-3-phosphoethanolamine; major species at pH 7.3. It is also related to or classified as 2-acyl-sn-glycero-3-phosphoethanolamine zwitterion . It is also related to or classified as lysophosphatidylethanolamine zwitterion 16:0 .
The molecule <smiles>C1=CC=C(C=C1)/C=C\\2/C(=O)C3=CC=CC=C3O2</smiles> is a simplest memebr of the class of aurones that is 1-benzofuran-3(2H)-one in which both hydrogens at position 2 are substituted by a benzylidene group (the Z-isomer). It is a cyclic ketone and a member of aurones.
The molecule <smiles>C1C=Cc2ccccc12</smiles> is an ortho-fused bicyclic arene comprising of benzene and cyclopentene rings.  It is also related to or classified as indene . It is also related to or classified as ortho-fused bicyclic arene.
The molecule <smiles>NC1=NC2=C(N=C(COP(O)(=O)OP(O)(O)=O)CN2)C(O)=N1</smiles> is A 7,8-dihydropterin having a diphosphomethyl substituent at the 6-position. It is a conjugate acid of (2-amino-4-hydroxy-7,8-dihydropteridin-6-yl)methyl diphosphate(3-). It is also related to or classified as pterin phosphate, dihydropterin.
The molecule <smiles>O1C(CC(=O)C2=C1C(OC)=C(O)C=C2)C3=CC=C(O)C=C3</smiles> is Heliannone C. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>O=C(CCC/C=C\C/C=C\C/C=C\[C@@H]([C@H]1[C@H](CCCCC)O1)O)O</smiles> is A 13-hydroxy-14,15-epoxy-(5Z,8Z,11Z)-icosatrienoic acid in which the three chiral centres at positions 13, 14 and 15 all have S-configuration. It has the role of human metabolite. It is a conjugate acid of (13S)-hydroxy-(14S,15S)-epoxy-(5Z,8Z,11Z)-icosatrienoate. It is also related to or classified as 13-hydroxy-14,15-epoxy-(5Z,8Z,11Z)-icosatrienoic acid .
The molecule <smiles>CC(C)CCCCCCCCCCCCCO</smiles> is a long-chain primary fatty alcohol that is pentadecan-1-ol substituted by a methyl group at position 14. It derives from a hydride of a pentadecane.
The molecule <smiles>O([C@H]1C[C@@H](CC2=C(N)C(=O)C=C(NC(=O)C(=CC=C[C@H](OC)[C@@H](OC(=O)N)C(=C[C@@H]([C@H]1O)C)C)C)C2=O)C)C</smiles> is 17-Aminogeldanamycin. It is also related to or classified as enamine . It is also related to or classified as enone .
The molecule <smiles>O[C@H](CCCC([O-])=O)C([O-])=O</smiles> is the conjugate base of (R)-2-hydroxyadipic acid. It is also related to or classified as dicarboxylic acid dianion .
The molecule <smiles>ClC1=CC=C(N2N=C(C=C2N)C)C=C1</smiles> is chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 3. It is also related to or classified as pyrazoles, ring assembly.
The molecule <smiles>S(CCNC(CC[C@@H](C(O)=O)N)=O)(O)(=O)=O</smiles> is A dipeptide resulting from the formal condensation of the amino group of taurine with the gamma-carboxy group of L-glutamic acid. It was initially found in the parathyroid in 1980 and later in the brain of mammals. It has the role of hormone. It has the role of anxiolytic drug. It has the role of anticonvulsant. It has the role of mammalian metabolite. It has the role of mouse metabolite. It has the role of human metabolite. Its functional parent is taurine.  It is also related to or classified as sulfonic acid . It is also related to or classified as dipeptide . It is also related to or classified as L-glutamine derivative.
The molecule <smiles>C[C@H]([C@@H]1CC[C@]2([C@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)[C@H]5[C@H](O5)[C@H]6C(O6)(C)C</smiles> is a tirucallane terpenoid isolated from Dysoxylum lenticellatum. It has a role as a plant metabolite. It is an epoxide, a cyclic terpene ketone and a tirucallane triterpenoid.
The molecule <smiles>CCC1=C(C(=O)C2=CC=C(O)C=C2)C2=C(O1)C=CC(=C2)C1=CN(C)N=C1</smiles> is A 1-benzofuran that is substituted by ethyl, 4-hydroxybenzoyl, and 1-methyl-1H-pyrazol-4-yl groups at positions 2, 3, and 5, respectively. It is an EYA1 antagonist that exhibits antineoplastic activity. It has the role of antineoplastic agent.  It is also related to or classified as phenols . It is also related to or classified as pyrazoles, 1-benzofurans, tertiary amino compound, aromatic ketone.
The molecule <smiles>O=C1C2=C(O)C(C3=C4O[C@@](C(=O)OC)([C@H]5OC(=O)C[C@H]5C)CC(C4=C(O)C=C3)=O)=CC=C2O[C@@](C1)(C(=O)OC)[C@H]6OC(=O)C[C@H]6C</smiles> is Paecilin E. Its functional parent is tetracarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>O1C[C@@H](CC=2C1=CC(O)=C(OC)C2)C3=CC=C(O)C=C3</smiles> is 6-O-Methylequol. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSC(=O)C[C@@H](CCCCCCCCCCCCC(=O)[O-])O)O</smiles> is an acyl-CoA oxoanion that is the pentaanion of (3R)-hydroxyhexadecanedioyl-CoA, arising from deprotonation of the phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3. It is a conjugate base of a (3R)-hydroxyhexadecanedioyl-CoA.
The molecule <smiles>O=C1NC(=O)C(N1)(c1ccccc1)c1ccccc1</smiles> is A imidazolidine-2,4-dione that consists of hydantoin bearing two phenyl substituents at position 5. It has the role of anticonvulsant. It has the role of sodium channel blocker. It has the role of teratogenic agent. It has the role of drug allergen. Its functional parent is hydantoin. It is also related to or classified as imidazolidine-2,4-dione.
The molecule <smiles>OC(=O)c1cc(cc(c1)C([O-])=O)C(O)=O</smiles> is benzene-1,3,5-tricarboxylate(1-). It is a conjugate acid of benzene-1,3,5-tricarboxylate(2-). It is also related to or classified as tricarboxylic acid monoanion.
The molecule <smiles>O[C@H](CF)C(O)=O</smiles> is A propanoic acid derivative having an (R)-hydroxy substituent at the 2-position and a fluoro substituent at the 3-position. Its functional parent is propionic acid. It is a conjugate acid of (S)-3-fluorolactate. It is also related to or classified as (2S)-2-hydroxy monocarboxylic acid . It is also related to or classified as organofluorine compound .
The molecule <smiles>C(OC)(C1=C(C=C(C=C1)C)C2=NC(C(N2)=O)(C(C)C)C)=O</smiles> is A methyl ester resulting from the formal condensation of the carboxy group of 2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)-4-methylbenzoic acid with methanol. Its functional parent is 2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)-4-methylbenzoic acid.  It is also related to or classified as methyl ester . It is also related to or classified as imidazolone.
The molecule <smiles>OC(=O)c1cc(ccc1O)\N=N\c1ccc(cc1)S(=O)(=O)Nc1ccccn1</smiles> is an azobenzene consisting of diphenyldiazene having a carboxy substituent at the 4-position, a hydroxy substituent at the 3-position and a 2-pyridylaminosulphonyl substituent at the 4'-position. It has the role of ferroptosis inducer. It has the role of antiinfective agent. It has the role of non-steroidal anti-inflammatory drug. It has the role of gastrointestinal drug. It has the role of EC 2.5.1.18 (glutathione transferase) inhibitor. It has the role of drug allergen. Its functional parent is sulfanilamide. It is also related to or classified as azobenzenes .  It is also related to or classified as sulfonamide . It is also related to or classified as pyridines.
The molecule <smiles>Cc1cn([C@H]2C[C@H](OP([O-])([O-])=O)[C@@H](CO)O2)c(=O)[nH]c1=O</smiles> is A organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of thymidine 3'-monophosphate. Major structure at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as 2'-deoxynucleoside 3'-monophosphate(2-) .
The molecule <smiles>CN1CC(=O)NC1=N</smiles> is A lactam obtained by formal cyclocondensation of creatine. It is a metabolite of creatine. It has the role of diagnostic agent. It has the role of human metabolite. Its functional parent is creatine. It is also related to or classified as lactam . It is also related to or classified as imidazolidinone.
The molecule <smiles>CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSC(=O)/C=C/C4=CC=CC=C4)O</smiles> is an acyl-CoA(4-) that is the tetraanion of cinnamoyl-CoA, arising from deprotonation of phosphate and diphosphate functions. It is a conjugate base of a cinnamoyl-CoA.
The molecule <smiles>CC(=O)N(CCC[C@@H](C(=O)N[C@@H](CCCN(C(=O)C)O)C(=O)N[C@@H](CCCN(C(=O)C)O)C(=O)N[C@@H](CO)C(=O)N[C@H]([C@@H]([C@@H]1[C@@H]([C@H]([C@@H](S1)N2C=CC(=O)N(C2=O)C)O)O)O)C(=O)O)N)O.[Fe]</smiles> is an iron(III) hydroxamate in which desferrialbomycin delta1(3-) is complexed to iron(III). It has a role as a bacterial metabolite, an antibacterial agent and an antimicrobial agent. It contains a desferrialbomycin delta1(3-).
The molecule <smiles>[C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H](C[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCCC)=O)F</smiles> is A neoglycosphingolipid that is fluorinated alpha-C-GalCer, a synthesized C-clycosyl analogue of myelin-derived galactosylceramide (Mye-GalCer). Its functional parent is alpha-C-GalCer.  It is also related to or classified as organofluorine compound . It is also related to or classified as C-glycosyl compound, neoglycosphingolipid.
The molecule <smiles>C[C@@H](C(=O)N[C@@H](CS)C(=O)NCC(=O)O)N</smiles> is a tripeptide composed of L-alanine, L-cysteine, and glycine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-cysteine and a glycine.
The molecule <smiles>CC1=C(SSC2=C(C)OC=C2)C=CO1</smiles> is A member of the class of furans that is disulfane in which both hydrogen's are substituted by 2-methylfuran-3-yl groups. It is a flavouring agent found in meat. It has the role of flavouring agent. It has the role of mammalian metabolite. It has the role of plant metabolite. It has the role of Maillard reaction product. It has the role of human metabolite.  It is also related to or classified as organic disulfide . It is also related to or classified as furans.
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)C</smiles> is N-[[(3S,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,4-dimethylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O=C1O[C@H]2C=3C(O[C@@]4([C@H]2C[C@@H](C)O4)C[C@@H]5OC(=O)CC5)=CC(=C6C3C1=C(O)C=C6C)OC</smiles> is Neonectriolide B. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>[H]C(CCCCCCCCCCCCC)=C([H])[C@@H](O)[C@@H](N)CO</smiles> is A sphingenine in which the C=C double bond is located at the 4-position.  It is also related to or classified as 2-aminooctadec-4-ene-1,3-diol . It is also related to or classified as sphingenine.
The molecule <smiles>CN/C(=[N+](/CCC[C@@H](C(=O)[O-])[NH3+])\\O)/N</smiles> is an L-arginine derivative in which the omega-nitrogen atoms carries a hydroxy group and one of the omega-nitrogen atoms carries a methyl group; major species at pH 7.3. It is a L-arginine derivative and a non-proteinogenic L-alpha-amino acid. It derives from a L-argininium(1+).
The molecule <smiles>O1[C@@H](OC2=C(O)C3=C(OC(=CC3=O)C4=CC(O)=C(O)C=C4)C=C2O)C(O)[C@@H](O)[C@H](O)C1</smiles> is 6-Hydroxyluteolin 6-xyloside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C1[C@H]([C@@H]([C@@H](C[C@]1(C(=O)[O-])OC(=O)/C=C/C2=CC(=C(C=C2)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O</smiles> is a quinate that is the conjugate base of 1,3-dicaffeoylquinic acid. It has a role as a plant metabolite. It is a conjugate base of a 1,3-dicaffeoylquinic acid.
The molecule <smiles>NC1=NC(=O)N(C=C1C#C)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O</smiles> is A nucleoside analogue that is cytidine substituted by an ethynyl group at position 5. Its functional parent is cytidine. It is also related to or classified as nucleoside analogue.
The molecule <smiles>[H][C@@]12COC3=C(C=C(OC)C(OC)=C3)[C@]1([H])C(=O)C1=C(O2)C2=C(OC(C)(C)C=C2)C=C1</smiles> is A rotenone that is 13,13a-dihydro-3H-chromeno[3,4-b]pyrano[2,3-h]chromen-7(7aH)-one substituted by methoxy groups at positions 9 and 10, and by two methyl groups at position 3 (the 7aS,13aS-stereoisomer). It exists in abundant quantities in the bark, roots, and leaves of the Leguminosae family of plants and reported to exert anti-tumour effects in various cancers. It has the role of antiviral agent. It has the role of antineoplastic agent. It has the role of mitochondrial NADH:ubiquinone reductase inhibitor. It has the role of angiogenesis inhibitor. It has the role of EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It has the role of anti-inflammatory agent. It has the role of apoptosis inducer. It has the role of plant metabolite.    It is also related to or classified as rotenones . It is also related to or classified as aromatic ether, organic heteropentacyclic compound, diether.