mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CN1[C@@H](CCC1=O)C2=C[N+](=CC=C2)[O-]</smiles> is an N-alkylpyrrolidine that is nicotine in which the methylene hydrogens at position 2 on the pyrrolidine ring have been replaced by an oxo group and the pyridine nitrogen converted into the corresponding N-oxide. A minor metabolite of nicotine. It has a role as a drug metabolite, a human urinary metabolite, a rat metabolite and a mouse metabolite. It is a N-alkylpyrrolidine, a member of pyrrolidin-2-ones and a member of pyridine N-oxides. It derives from a nicotine.
The molecule <smiles>O([C@@H]1[C@@H](NC(=O)C)[C@@H](O[C@@H]([C@H]1O)CO)O)[C@@H]2O[C@@H]([C@H](O)C[C@H]2O[C@@H]3O[C@H]([C@@H](O)[C@@H](O)[C@@H]3O)C)CO</smiles> is an amino trisaccharide consisting of alpha-L-fucopyranose, 3-deoxy-beta-D-xylo-hexopyranose and 2-acetamido-2-deoxy-beta-D-glucopyranose residues joined in sequence by (1->2) and (1->3) glycosidic bonds. It is also related to or classified as acetamides, amino trisaccharide.
The molecule <smiles>CC(=CCC1=CC2=C(C=C1O)OC(=O)C3=C2OC4=C3C=CC(=C4)O)C</smiles> is a member of the class of coumestans that is coumestan substituted by hydroxy groups at positions 3 and 9 and a prenyl group at position 2 respectively. It has a role as a plant metabolite and an estrogen receptor agonist. It is a member of coumestans, a polyphenol and a delta-lactone. It derives from a coumestan.
The molecule <smiles>O([C@H]1[C@@H](O)[C@H](OC(O)[C@@H]1O)CO)[C@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C</smiles> is A glycosylgalactose consisting of beta-L-fucopyranose and D-galactopyranose residues joined in sequence by a (1->3) glycosidic bond. Its functional parent is D-galactopyranose. Its functional parent is beta-L-fucose. It is also related to or classified as glycosylgalactose.
The molecule <smiles>C=1C=C(C[C@@H](C(=O)O)NO)C=CC1O</smiles> is an L-tyrosine derivative obtained by replacement of one of the amino hydrogen by a hydroxy group. It is a conjugate acid of N-hydroxy-L-tyrosinate.  It is also related to or classified as N-hydroxy-alpha-amino-acid . It is also related to or classified as L-tyrosine derivative.
The molecule <smiles>CN(C)C(=O)NC1=CC(=C(C=C1)Cl)Cl</smiles> is a member of the class of phenylureas that is urea in which both of the hydrogens attached to one nitrogen are substituted by methyl groups, and one of the hydrogens attached to the other nitrogen is substituted by a 3,4-dichlorophenyl group. It has a role as a herbicide, a photosystem-II inhibitor, a xenobiotic and an environmental contaminant. It is a dichlorobenzene and a member of phenylureas.
The molecule <smiles>CNC(=O)O[C@@H](CC(C)C)c1nc(cs1)[C@H]1OC(=O)\C(C)=C\C\C(C)=C\[C@@H](O)[C@@H](C)\C=C(C)/C=C(C)\C=C\[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](C)[C@H](OC)\C(C)=C\C=C\[C@@H]1C</smiles> is archazolid E. It has the role of metabolite. It is also related to or classified as macrolide .
The molecule <smiles>NOCC([O-])=O</smiles> is A monocarboxylic acid anion that is the conjugate base of (aminooxy)acetic acid, resulting from the deprotonation of the carboxy group. Major microspecies at pH 7.3. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>[H][C@]12CC[C@@]34C[C@@H](CC[C@@]3([H])[C@]1(C)C[C@@H](C[C@H]2C(O)=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C(=C)[C@@H]4O</smiles> is A diterpene glycoside that is atractyligenin having a single beta-D-glucuronic acid residue attached at position 2. It has the role of human blood serum metabolite. Its functional parent is atractyligenin. Its functional parent is beta-D-glucuronic acid. It is also related to or classified as beta-D-glucosiduronic acid, dicarboxylic acid, ent-kaurane diterpenoid, monosaccharide derivative, diterpene glycoside.
The molecule <smiles>[H][C@@]12C[C@@H](CC[C@@]1([H])[C@]1(C)[C@@H](O)CC[C@@](C)(COC(C)=O)[C@@]1([H])[C@H](O)C2=O)C(=C)C=O</smiles> is Eriocasin D. It has the role of metabolite. It is also related to or classified as diterpenoid .
The molecule <smiles>OC(=O)CN(C(CN)=O)C</smiles> is A dipeptide obtained by formal condensation of the carboxy group of glycine with the amino group of sarcosine. It is also related to or classified as dipeptide .
The molecule <smiles>C1C(COC1(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl)Br</smiles> is a member of the class of oxolanes carrying 1,2,4-triazol-ylmethyl and 2,4-dichlorophenyl substituents at position 2 as well as a bromo substituent at position 4. A foliar applied conazole fungicide for a range of crops including cereals, fruit, vegetables and vines. It has a role as an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It is a dichlorobenzene, an organobromine compound, a member of oxolanes, a member of triazoles, a conazole fungicide and a triazole fungicide.
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)CO[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO</smiles> is A trisaccharide consisting of a beta-D-galactopyranose residue and two alpha-D-glucopyranose residues joined in sequence by (1->6) and (1->1) glycosidic bonds. Its functional parent is alpha,alpha-trehalose. Its functional parent is alpha-allolactose. It is also related to or classified as trisaccharide.
The molecule <smiles>C/C=C/CCCCC1=C(C=C(C(=C1C=O)O)CC=C(C)C)O</smiles> is a member of the class of benzaldehydes that is benzaldehyde substituted by hydroxy groups at positions 3 and 6, a prenyl group at position 5 and a a hept-5-en-1-yl at position 2. Isolated from Chaetomium globosum and other fungal species, it exhibits radical scavenging activities. It has a role as a radical scavenger, a fungal metabolite and a Chaetomium metabolite. It is a member of benzaldehydes and a member of hydroquinones.
The molecule <smiles>C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)OS(=O)(=O)O)C)O)C</smiles> is a steroid sulfate that is the 3-O-sulfo derivative of glycochenodeoxycholic acid. It has a role as a metabolite. It is a bile acid glycine conjugate, a steroid sulfate and a 7alpha-hydroxy steroid. It derives from a glycochenodeoxycholic acid.
The molecule <smiles>OC=1C(=O)C=2C3=C(C=CC2C4=CC=CC=C4)C=CC=C3C1</smiles> is Anigorufone. It is also related to or classified as benzenes, naphthalenes, ring assembly.
The molecule <smiles>C1=C(C=C(C(=C1O)[O-])O)C2=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)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O</smiles> is a flavonoid oxoanion resulting from the deprotonation of the hydroxy group at position 7 of the flavonoid moiety of myricetin 3-O-beta-D-glucosyl-(1->2)-beta-D-glucoside. The major species at pH 7.3. Identified in PMID 29667287 Fig. S17, peak 8. It derives from a myricetin 3-O-beta-D-glucopyranoside(1-). It is a conjugate base of a myricetin 3-O-beta-D-glucosyl-(1->2)-beta-D-glucoside.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@H]1OC)C)C)C</smiles> is N-[(4R,7S,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-oxanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](CCCCCCCCCCCCCCC)O</smiles> is a dihydroceramide in which the ceramide N-acyl group is specified as tricontanoyl. It is a N-acylsphinganine and a N-(ultra-long-chain-acyl)-sphingoid base.
The molecule <smiles>[H][C@@]12C[C@@H](CC[C@@]1([H])[C@]1(C)CC[C@H](O)[C@@](C)(COC(C)=O)[C@@]1([H])[C@H](O)C2=O)C(=C)C=O</smiles> is Eriocasin C. It has the role of metabolite. It is also related to or classified as 7alpha-hydroxy steroid .
The molecule <smiles>CC[C@H](C)[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@@H](NC(=O)C[C@H](OC(=O)[C@@H](NC1=O)C(C)C)\C=C\c1ccccc1)C(C)C</smiles> is Turnagainolide B. It has the role of metabolite. It is also related to or classified as cyclodepsipeptide .
The molecule <smiles>[H][C@]12CC[C@@]34C[C@@H](CC[C@@]3([H])[C@]1(C)C[C@H](O)C[C@H]2C(O)=O)C(=C)[C@@H]4O</smiles> is A diterpenoid isolated from coffee silverskin. It inhibits cutaneous photoaging. It has the role of plant metabolite. It is also related to or classified as carbotetracyclic compound, dihydroxy monocarboxylic acid, ent-kaurane diterpenoid, tetracyclic diterpenoid.
The molecule <smiles>FC(Cl)(Cl)Cl</smiles> is A one-carbon compound that is methane in which the hydrogens have been replaced by three chlorine and one fluorine atom. It has the role of NMR solvent. It has the role of NMR chemical shift reference compound. It has the role of environmental contaminant. It has the role of refrigerant.  It is also related to or classified as halomethane . It is also related to or classified as chlorofluorocarbon.
The molecule <smiles>CSC1=CC=C(C=C1)C=C(C#N)C(=O)NC2CCCCC2</smiles> is 2-cyano-N-cyclohexyl-3-[4-(methylthio)phenyl]-2-propenamide. It is also related to or classified as secondary carboxamide . It is also related to or classified as cinnamamides.
The molecule <smiles>C1=CC2=C(C=CC(=C2C=C1C(=O)O)O)O</smiles> is a naphthalenediol that is naphthalene-1,4-diol bering a carboxy substituent at position 6. It is a monocarboxylic acid, a member of naphthalenediols and a naphthohydroquinone. It is a conjugate acid of a 1,4-dihydroxy-6-naphthoate.
The molecule <smiles>CC1=CC(=CC=C1)C2CN(CCC3=C(C(=C(C=C23)O)O)Cl)C</smiles> is a benzazepine that is 2,3,4,5-tetrahydro-3-benzazepine bearing a 3-methylphenyl substituent at position 1, a methyl substituent at position 3, a chloro substituent at position 6 and two hydroxy substituents at positions 7 and 8. Dopamine D1-like receptor partial agonist (Ki values are 1.18, 7.56, 920 and 399 nM for rat D1, D5, D2 and D3 receptors respectively). May act as an antagonist in vivo, producing anti-Parkinsonian effects and antagonising the behavioral effects of cocaine. It has a role as a dopamine agonist. It is a benzazepine, a member of catechols, a tertiary amino compound and an organochlorine compound. It is a conjugate base of a N-methyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepinium-7,8-diol(1+).
The molecule <smiles>[H][C@@]12C[C@@H]3N(CC[C@]33[C@@H](Nc4ccccc34)[C@@H]1C)C[C@H]2CC</smiles> is curan. It is also related to or classified as indole alkaloid fundamental parent, indole alkaloid.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)CC3CC3</smiles> is N-[(3R,9R,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]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H]1C/C=C/[C@H]2C=C([C@H]([C@@H]3[C@]2(C(=O)N[C@H]3CC4=CC=CC=C4)OC(=O)C/C=C(/C1=O)\\C)C)C</smiles> is a cytochalasan alkaloid found in Aspergillus clavatus. It has a role as an Aspergillus metabolite. It is a gamma-lactam, a cyclic ketone, a cytochalasan alkaloid, an enone, a macrolide and an organic heterotricyclic compound.
The molecule <smiles>CC\C(c1ccccc1)=C(/c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1</smiles> is A tertiary amino compound that is tamoxifen in which the phenyl group which is in a Z- relationship to the ethyl substituent is hydroxylated at the para- position. It is the active metabolite of tamoxifen. It has the role of metabolite. It has the role of antineoplastic agent. It has the role of estrogen receptor antagonist. Its functional parent is tamoxifen. It is also related to or classified as phenols . It is also related to or classified as tertiary amino compound.
The molecule <smiles>CCCN1C[C@@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)COC)OC[C@@H]1C)C)OC)C</smiles> is 2-methoxy-N-[(5R,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-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>CC(=O)NNC(=O)C1=CC=NC=C1</smiles> is a carbohydrazide resulting from the formal condensation of the carboxy group of isonicotinic acid with hydrazine and subsequent acetylation of the monosubstituted nitrogen atom. It has a role as a metabolite. It derives from an isoniazide.
The molecule <smiles>CC[C@H](C)[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@@H](NC(=O)C[C@@H](OC(=O)[C@@H](NC1=O)C(C)C)\C=C\c1ccccc1)C(C)C</smiles> is Turnagainolide A. It has the role of metabolite. It is also related to or classified as cyclodepsipeptide .
The molecule <smiles>O=C(N[C@@H](CC(C)C)C([O-])=O)CCCCCCCCCCCCCCCCC</smiles> is an N-acyl-L-alpha-amino acid anion that is the conjugate base of N-stearoyl-L-leucine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as N-(fatty acyl)-L-alpha-amino acid anion . It is also related to or classified as N-acyl-L-alpha-amino acid anion .
The molecule <smiles>[H][C@]12[C@H](O)C(=O)C3=C(CC[C@H](C3)C(=C)C=O)[C@]1(C)CC[C@@H](O)C2(C)C</smiles> is Eriocasin B, (rel)-. It has the role of metabolite. It is also related to or classified as diterpenoid .
The molecule <smiles>CCCCCCCC(=O)OC[C@@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)OP(=O)(O)O)OP(=O)(O)O)O)O)OC(=O)CCCCCCC</smiles> is a glycerophosphoinositol phosphate having a 1-O,2-O-dioctanoyl-sn-glycero-3-phospho moiety attached at the 1-position of 1D-myo-inositol 4,5-bis(phosphate). It is a glycerophosphoinositol phosphate and an octanoate ester.
The molecule <smiles>[H][C@]12[C@H](CC[C@@]3(C)[C@@H]4CC[C@@]5(CCC[C@@]5([H])[C@]13CCC)N2C4)C(C)C</smiles> is A tetracyclic terpene alkaloid and the parent compound of the daphnane subgroup of the squalene-derived Daphniphyllium alkaloids. It is also related to or classified as diterpene alkaloid, terpene alkaloid fundamental parent.
The molecule <smiles>[H]C(=Cc1ccccc1O)C([O-])=O</smiles> is A coumarate that is the conjugate base of 2-coumaric acid. It has the role of plant metabolite. It is also related to or classified as coumarate.
The molecule <smiles>CC[C@@H]1CN([C@H]2CC3=C(C(=O)C[C@@H]1[C@@H]2C(=O)OC)NC4=CC=CC=C34)C</smiles> is a monoterpenoid indole alkaloid with formula C21H26N2O3, isolated from several species of Tabernaemontana. It has a role as a plant metabolite, an antineoplastic agent and an apoptosis inducer. It is a monoterpenoid indole alkaloid, a tertiary amino compound, a methyl ester, an organic heterotetracyclic compound and an alkaloid ester.
The molecule <smiles>N[C@@H](CC1=CC(=O)C(O)=CC1=O)C(O)=O</smiles> is A topaquinone that has S configuration. It is also related to or classified as topaquinone . It is also related to or classified as non-proteinogenic L-alpha-amino acid.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)O)N)O)O)N)O)O)O</smiles> is an amino disaccharide consisting of 2-amino-2-deoxy-alpha-D-glucopyranose and 2-amino-2-deoxy-D-glucopyranose residues joined in sequence by a (1->6) glycosidic bond. It is an amino disaccharide and a primary amino compound. It derives from an alpha-D-glucosamine and a 2-amino-2-deoxy-D-glucopyranose.
The molecule <smiles>[H][C@@]12C[C@@]3([H])C(C)(C)O[C@@](CC=C(C)C(O)=O)(C1=O)[C@]31Oc3c(CC=C(C)C)c4O[C@](C)(CCC=C(C)C)C=Cc4c(O)c3C(=O)C1=C2</smiles> is (-)-gambogic acid. It has the role of metabolite. It is also related to or classified as pyranoxanthones.
The molecule <smiles>CN(C)C1=CC=C2C(C3=CC(=CC=C3)[N+]([O-])=O)C(C#N)=C(N)OC2=C1</smiles> is A member of the class of chromenes that is 4H-chromene substituted by amino, cyano, 3-nitrophenyl, and dimethylamino groups at positions 2, 3, 4 and 7, respectively. It exhibits anti-cancer activity. It has the role of antineoplastic agent. It has the role of apoptosis inducer. It is also related to or classified as nitrile . It is also related to or classified as benzenes, C-nitro compound, aminochromene, primary amino compound, tertiary amino compound.
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC=C4[C@@]3(CCC(=O)C4)C</smiles> is an androstanoid that is androst-5-ene bearing two oxo substituents at positions 3 and 17. It is an androstanoid, a 3-oxo-Delta(5)-steroid and a 17-oxo steroid.
The molecule <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)C1C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CC[C@@H](O)C(CO)COS([O-])(=O)=O</smiles> is conjugate base of 5beta-scymnol sulfate. It is also related to or classified as steroid sulfate oxoanion.
The molecule <smiles>[H]C(CC=C([H])CC=C([H])C=C([H])CCCCC(O)=O)=CCCCCC</smiles> is any icosatetraenoic acid with the double bonds at positions 6, 8, 11 and 14. It is also related to or classified as icosatetraenoic acid .
The molecule <smiles>O=C(NCCCC([O-])=O)CCCCCCC/C=C\C/C=C\CCCCC</smiles> is A monocarboxylic acid anion that is the conjugate base of N-linoleoyl-gamma-aminobutyric acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as N-acyl-gamma-aminobutyrate .
The molecule <smiles>[H][C@]12CC(=O)[C@@]34[C@H](O)C[C@@H](C[C@@]3([H])[C@]1(C)CCC[C@@]2(C)COC(C)=O)C(=C)[C@H]4O</smiles> is Eriocatisin A. It has the role of metabolite. It is also related to or classified as diterpenoid .
The molecule <smiles>CCCCCCCCCCC[C@H](CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)OP(=O)(O)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)CO)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O</smiles> is a member of lipid As. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a 2,3,2',3'-tetrakis(3-hydroxytetradecanoyl)-alpha-D-glucosaminyl-1,6-beta-D-glucosamine 1-phosphate(2-).
The molecule <smiles>[H][C@@]12COC=C[C@@]1([H])C[C@]1([H])N(CC[C@]11CNc3ccccc13)C2</smiles> is formosanan. It is also related to or classified as indole alkaloid fundamental parent, indole alkaloid.
The molecule <smiles>O=C(NCCCN=[N+]=[N-])CCCC(ON1C(CCC1=O)=O)=O</smiles> is an N-hydroxysuccinimide ester derived from  5-(3-azidopropylamino)-5-oxopentanoic acid. Its functional parent is 5-(3-azidopropylamino)-5-oxopentanoic acid. It is also related to or classified as N-hydroxysuccinimide ester .
The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C)O)N</smiles> is a nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of UDP-4-amino-4,6-dideoxy-N-acetyl-alpha-D-glucosamine. It is a conjugate base of an UDP-2-acetamido-4-azaniumyl-2,4,6-trideoxy-alpha-D-glucose(1-).
The molecule <smiles>C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(O)=O</smiles> is L-fuconic acid. It is a conjugate acid of L-fuconate. It is also related to or classified as fuconic acid.
The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O)O)O)O)O</smiles> is alpha-Neup5Ac-(2->6)-D-Galp in which the anomeric configuration of the reducing-end D-galactose residue is beta. It has a role as an epitope.
The molecule <smiles>O1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]2C(O)=O)O)[C@H](NC(=O)C)[C@@H](O)[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@H]1CO</smiles> is an amino trisaccharide consisting of beta-D-glucopyranuronic acid, 2-acetamido-2-deoxy-alpha-D-glucopyranose and beta-D-glucopyranuronic acid residues joined in sequence by (1->4) glycosidic bonds. It is also related to or classified as acetamides, glucosamine oligosaccharide, amino trisaccharide.
The molecule <smiles>[H][C@]12C[C@@]3([H])[C@]45C[C@@]([H])([C@@]1([H])COC4=Nc1c(OC)cc(OC)c(OC)c51)[N+]3([O-])C\C2=C/COC</smiles> is gardneramine-N(4)-oxide. It has the role of metabolite. It is also related to or classified as tertiary amine oxide . It is also related to or classified as tropane alkaloid.
The molecule <smiles>CC(C)(C)NCC(=O)NC1=CC(=C2C[C@H]3C[C@H]4[C@@H](C(=O)C(=C([C@]4(C(=O)C3=C(C2=C1O)O)O)O)C(=O)N)N(C)C)N(C)C</smiles> is tetracycline in which the hydroxy group at position 5 and the methyl group at position 6 are replaced by hydrogen, and with a dimethylamino substituent and an (N-tert-butylglycyl)amino substituent at positions 7 and 9, respectively. A glycylcycline antibiotic, it has activity against a broad range of Gram-positive and Gram-negative bacteria, including tetracycline-resistant organisms. It is used for the intravenous treatment of complicated skin and skin structure infections caused by susceptible organisms. It has a role as an antibacterial drug. It is a member of tetracyclines and a tertiary alpha-hydroxy ketone. It is a conjugate base of a tigecycline(1+).
The molecule <smiles>COP(O)(=O)OCCNC(=N)NP(O)(O)=O</smiles> is N'-phosphoguanidinoethyl methyl hydrogen phosphate. It is a conjugate acid of N'-phosphonatoguanidinoethyl methyl phosphate(2-). It is also related to or classified as guanidinoethyl methyl phosphates.
The molecule <smiles>[H]C(=O)[C@@H](CO)O[C@@H]1O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](O[C@@H]3O[C@@H](C)[C@H](O[C@@H]4O[C@@H](C)[C@H](O[C@@H]5O[C@@H](C)[C@H](O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](OC)[C@H]6O)[C@@H](OC)[C@H]5O)[C@@H](OC)[C@H]4O)[C@@H](OC)[C@H]3O)[C@@H](OC)[C@H]2O)[C@@H](OC)[C@H]1O</smiles> is A linear hexasaccharide derivative consisting of six 3-O-methyl-alpha-L-rhamnose residues linked sequentially (1->4), with the residue at the reducing end linked glycosidically to the 2-oxygen of L-glyceraldehyde. It is also related to or classified as hexasaccharide derivative.
The molecule <smiles>O=C(N[C@@H](C)C([O-])=O)CCCCCCC/C=C\C/C=C\CCCCC</smiles> is an N-acyl-L-alpha-amino acid anion that is the conjugate base of N-linoleoyl-L-alanine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as N-(fatty acyl)-L-alaninate(1-) . It is also related to or classified as N-(fatty acyl)-L-alpha-amino acid anion . It is also related to or classified as N-acyl-L-alpha-amino acid anion .
The molecule <smiles>CN(CC1=CC=CS1)C(=O)C=CC2=CC=CC=C2[N+](=O)[O-]</smiles> is N-methyl-3-(2-nitrophenyl)-N-(thiophen-2-ylmethyl)-2-propenamide. Its functional parent is cinnamic acid. It is also related to or classified as olefinic compound.
The molecule <smiles>C[C@@H]([C@@H]([C@H]1[C@H]([C@H](C[C@](O1)(C(=O)O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC[C@@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@@H]4O)CO)O[C@H]5[C@H]([C@H](O[C@H]([C@@H]5O)O[C@H]6[C@H]([C@H](OC([C@@H]6NC(=O)C)O)CO)O)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@]8(C[C@@H]([C@@H]([C@@H](O8)[C@H]([C@H](C)O)NC(=O)C)NC(=O)C)O)C(=O)O)O)O)O)O)NC(=O)C)O)O)O)O)O)O)O)NC(=O)C)NC(=O)C)O</smiles> is an amino octasaccharide consisting of two beta-D-galactosyl-(1->3)-N-acetyl-D-galactosamine disaccharide units linked beta(1->3), to each galactosyl residue of which is linked beta(1->6) a pseudaminyl-(2->6)-D-glucosyl branch. The molecule represents two of the repeat units of the exopolysaccharide of the the Gram negative pathogen Acinetobacter baumannii strain 54149, of which the majority of the repeat units contain the aforementioned linked pseudaminic acid moiety (PMID:29965749).
The molecule <smiles>[H]C(Cl)(Br)C(F)(F)F</smiles> is A haloalkane comprising ethane having three flouro substituents at the 1-position as well as bromo- and chloro substituents at the 2-position. It has the role of inhalation anaesthetic.  It is also related to or classified as organochlorine compound . It is also related to or classified as organobromine compound . It is also related to or classified as organofluorine compound . It is also related to or classified as haloalkane.
The molecule <smiles>COc1cc(CC=C)c(OC)c(OC)c1OC</smiles> is allyltetramethoxybenzene. It has the role of metabolite. It is also related to or classified as benzenetriol.
The molecule <smiles>[H][C@@]1(CCCO1)C1=C(N2C(=O)C(C(C)O)[C@@]2([H])S1)C(O)=O</smiles> is faropenem.  It is also related to or classified as penems . It is also related to or classified as oxolanes.
The molecule <smiles>COC(=O)C1=C(SC=C1C2=CC=CS2)NC(=O)CN3CCOCC3</smiles> is 2-[[2-(4-morpholinyl)-1-oxoethyl]amino]-4-thiophen-2-yl-3-thiophenecarboxylic acid methyl ester. It is also related to or classified as amino acid amide.