mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC/C(=C\\C=C\\[C@H]1C[C@H]2[C@@H](O1)C[C@@H](O2)C=C=CBr)/Br</smiles> is a furofuran that is hexahydrofuro[3,2-b]furan which is substituted at position 2 by a (1E,3E)-4-bromohexa-1,3-dien-1-yl group and at position 5 by a (1R)-3-bromopropadienyl group (the 2R,3aS,5R,6aS diastereoisomer). A natural product first isolated from the red alga Laurencia okamurai Yamada and subsequently found in the sea hare Aplysia kurodai, aplysiallene is an inhibitor of sodium-potassium adenosine triphosphatase. It has a role as a metabolite and an EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor. It is an organobromine compound, a member of allenes and a furofuran.
The molecule <smiles>[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP(O)(O)=O)[C@H](N)[C@@H](O)[C@@H]3O)[C@H](N)[C@@H](O)[C@@H]2OP(O)(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O)C(O)=O)C(O)=O)[C@H](O)CO</smiles> is A nine-membered branched glucosamine oligosaccharide made up from five glucose, two Kdo and two glucosamine residues bearing two phospho substituents. Corresponds to a truncated inner core part of Moraxella catarrhalis lipopolysaccharide (LPS). It is also related to or classified as oligosaccharide phosphate, glucosamine oligosaccharide.
The molecule <smiles>CC1C(C(=O)O[C@H]2[C@@H]([C@@H]([C@]3([C@@H]([C@@H]([C@@H]4[C@H]([C@@]3([C@@]2(C)O)O[C@]4(COC(=O)C5=C1N=CC=C5)C)OC(=O)C6=CC=CC=C6)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C7=CN=CC=C7)C</smiles> is a sesquiterpene alkaloid that is isolated from Tripterygium hypoglaucum. It has a role as a plant metabolite. It is an acetate ester, a benzoate ester, a dihydroagarofuran sesquiterpenoid, a macrolide, a pyridine alkaloid and a sesquiterpene alkaloid. It derives from a nicotinic acid.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=C(C=CC(=C3)F)F)C(=O)N(C[C@H]1OC)C)C)C(=O)C4=CC=CC=N4</smiles> is 1-(2,5-difluorophenyl)-3-[(4S,7R,8S)-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]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=S)[C@@H](O)[C@H]1O</smiles> is A nucleoside triphosphate analogue that is ATP in which one of the oxygens attached to 3-phosphate group is replaced by sulfur. Its functional parent is ATP. Its functional parent is ({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(9H-purin-9-yl)oxolan-2-yl]methyl phosphonato}oxy)(phosphonatooxy)phosphinate. It is also related to or classified as nucleoside triphosphate analogue.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC</smiles> is a phosphatidylcholine 24:0 in which the acyl groups at positions 1 and 2 are specified as octadecanoyl and hexanoyl respectively. It derives from an octadecanoic acid and a hexanoic acid.
The molecule <smiles>O[C@](CCC([O-])=O)(CC([O-])=O)C([O-])=O</smiles> is tricarboxylate anion of (2R)-homocitric acid. It is also related to or classified as tricarboxylic acid trianion.
The molecule <smiles>[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(OC[C@@H](O)[C@@]1([H])O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)C(O)=O)C(O)=O)[C@H](O)CO</smiles> is A tetrasaccharide composed of three alpha-D-Kdo residues and one acetylated beta-glucosamine residue (at the reducing end). It is a partial structure of chlamydial lipopolysaccharide (LPS). It is also related to or classified as alpha-D-Kdo-(2->8)-alpha-D-Kdo-(2->4)-alpha-D-Kdo-(2->6)-D-GlcNAc . It is also related to or classified as glucosamine oligosaccharide.
The molecule <smiles>O([C@H]1[C@H](O)[C@H](O[C@@H](O)[C@@H]1N)CO)[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO</smiles> is an amino disaccharide that is that is the 3-O-beta-D-galactopyranoside of 2-amino-2-deoxy-beta-D-galactopyranose.  It is also related to or classified as beta-D-galactoside . It is also related to or classified as amino disaccharide.
The molecule <smiles>CC1=C2[C@@H]([C@@H]3[C@@H](CC1)C(=C)C(=O)O3)C(=CC2=O)COC(=O)C(=O)O</smiles> is a sesquiterpene lactone obtained by formal condensation of one of the carboxy groups of oxalic acid with the 15-hydroxy group of 8-deoxylactucin. Found in chicory. It has a role as a plant metabolite. It is an azulenofuran, a cyclic terpene ketone, an enone, an oxo monocarboxylic acid and a sesquiterpene lactone. It derives from an oxalic acid.
The molecule <smiles>C[N+](C)(C)CCCC(=O)OC</smiles> is a methyl ester resulting from the formal condensation of the carboxy group of 4-(trimethylammonio)butanoic acid with methanol. It is a quaternary ammonium ion and a methyl ester. It derives from a 4-(trimethylammonio)butanoic acid.
The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@H](C)[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is an N-acetyl-D-galactosaminyl group in which a sialic acid (Neu5Ac) group is linked alpha(2->6) and an alpha-Neu5Ac-(1->3)-Gal group is linked beta(1->3) to the D-GalNAc group which has alpha-configuration at its anomeric centre. It is also related to or classified as N-acetyl-D-galactosaminyl group.
The molecule <smiles>C[C@H]([C@@H](C(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H](CC(C)C)N)O</smiles> is a tripeptide composed of L-leucine, L-threonine and L-serine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-leucine, a L-threonine and a L-serine.
The molecule <smiles>CCCNC(=O)N1[C@@H]([C@H](C12CN(C2)CCC(F)(F)F)C3=CC=CC=C3)CO</smiles> is (2S,3R)-2-(hydroxymethyl)-3-phenyl-N-propyl-6-(3,3,3-trifluoropropyl)-1,6-diazaspiro[3.3]heptane-1-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)CCC3=CC=CC=C3</smiles> is 2-methoxy-N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-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>CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cc(C)c(=O)[nH]c1=O</smiles> is A methyluridine that consists of uridine bearing two methyl substituents located at position C-5 on the uracil ring and position O-2' on the ribose ring. It is also related to or classified as methyluridine.
The molecule <smiles>CS(=O)C=CCC/C(=N/S(=O)(=O)[O-])/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O</smiles> is a glucosinolate resulting from the removal of the proton from the oxime hydrogen sulfate group of glucoraphenin. It derives from a gluconapin(1-). It is a conjugate base of a glucoraphenin.
The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@H](C)[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is an N-acetyl-D-galactosaminyl group in which a sialic acid residue (Neu5Ac) is linked alpha(2->6) and a galactosyl group beta(1->3) to the D-GalNAc group which has alpha-configuration at its anomeric centre. It is also related to or classified as N-acetyl-D-galactosaminyl group.
The molecule <smiles>CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)C(=O)C3CCC3)C</smiles> is N-[(4R,7R,8S)-5-[cyclobutyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COC1=CC(=C(C=C1)C(=O)[O-])NC(=O)C2=CC=CC=C2</smiles> is a methoxybenzoate that it is obtained by removal of a proton from the carboxylic acid group of N-benzoyl-4-methoxyanthranilate. It is a methoxybenzoate and an amidobenzoate. It derives from an anthranilate. It is a conjugate base of a N-benzoyl-4-methoxyanthranilic acid.
The molecule <smiles>C[C@H](N)C(=O)N1CCC[C@H]1C(O)=O</smiles> is A dipeptide composed of L-alanine and L-proline joined by a peptide linkage. It has the role of metabolite. Its functional parent is L-alanine. Its functional parent is L-proline. It is also related to or classified as dipeptide .
The molecule <smiles>CCCNC(=O)N1C[C@H]2[C@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CC4=CC(=CC=C4)OC</smiles> is (6R,7R,8R)-8-(hydroxymethyl)-7-[4-[2-(3-methoxyphenyl)ethynyl]phenyl]-2-oxo-N-propyl-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CCCC/C=C\\C=C\\C=C/CCCCCCCC(=O)O</smiles> is a 9,11,13-octadecatrienoic acid having its double bonds in cis, trans and cis configurations, respectively. It has been isolated from pomegranate (Punica granatum). It has a role as an antineoplastic agent and a plant metabolite.
The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@H](C)[C@H](NC(C)=O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is an N-acetyl-D-galactosaminyl group in which a sialic acid residue (Neu5Ac) is linked alpha(2->6) to the D-GalNAc group which has alpha-configuration at its anomeric centre. It is also related to or classified as N-acetyl-D-galactosaminyl group.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)CCC(F)(F)F</smiles> is 2-methoxy-N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3,3,3-trifluoropropyl)-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)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)O</smiles> is an N,N'-diacetylchitobiose having beta-configuration at the reducing end anomeric centre. It has a role as an epitope. It derives from a beta-D-glucosaminyl-(1->4)-beta-D-glucosamine.
The molecule <smiles>CCNc1cc2[o+]c3cc(N(C)CC)c(C)cc3nc2c2ccccc12</smiles> is A cationic fluorescent dye derived from benzo[a]phenoxazin-7-ium. It has the role of fluorochrome. It is also related to or classified as organic cation, organic heterotetracyclic compound.
The molecule <smiles>CC[C@H](C)[C@H](NC(=O)CNC(=O)CN)C(O)=O</smiles> is A tripeptide composed of glycine, glycine and L-isoleucine residues joined in sequence. It has the role of metabolite. It is also related to or classified as tripeptide .
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC1=CC=C(C=C1)[N+](=O)[O-]</smiles> is a palmitate ester obtained by condensation of the carboxy group of palmitic acid with the phenolic hydroxy group of p-nitrophenol. It is a hexadecanoate ester and a C-nitro compound. It derives from a 4-nitrophenol.
The molecule <smiles>C[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1NC(C)=O</smiles> is an N-acetyl-D-galactosaminyl group in which D-Gal is linked alpha(1->3) to the D-GalNAc group which has alpha-configuration at its anomeric centre. It is also related to or classified as N-acetyl-D-galactosaminyl group.
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)CCCCCCCCCCCCCCC(=O)O)O</smiles> is an acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with one of the two carboxy groups of hexadecanedioic acid. It derives from a hexadecanedioic acid. It is a conjugate acid of a hexadecanedioyl-CoA(5-).
The molecule <smiles>O[C@](CN1N=CN=C1S)(C1=CC=C(F)C=C1F)C(F)(F)C1=CC=C(OC2=CC=C(C=C2)C#N)C=N1</smiles> is the (S)-enantiomer of fluoxytioconazole (thiol). It is also related to or classified as 4-({6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(5-sulfanyl-1H-1,2,4-triazol-1-yl)propyl]pyridin-3-yl}oxy)benzonitrile .
The molecule <smiles>S([C@H]1N(C(=O)/C(=C/C2=CC=C(OCC=C(C)C)C=C2)/N(C1=O)C)C)C</smiles> is Fusaperazine E. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>O[C@@](CN1N=CN=C1S)(C1=CC=C(F)C=C1F)C(F)(F)C1=CC=C(OC2=CC=C(C=C2)C#N)C=N1</smiles> is the (R)-enantiomer of fluoxytioconazole (thiol). It is also related to or classified as 4-({6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(5-sulfanyl-1H-1,2,4-triazol-1-yl)propyl]pyridin-3-yl}oxy)benzonitrile .
The molecule <smiles>C1=CC2=C(C=C1C(=O)[O-])OC(=N2)C3=CC(=CC(=C3)Cl)Cl</smiles> is a monocarboxylic acid anion that is the conjugate base of tafamidis, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a member of tafamidis.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)OC)C(=O)N(C[C@H]1OC)C)C)C</smiles> is 3-methoxy-N-[(5S,6S,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-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>C[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H](O)[C@H]1NC(C)=O</smiles> is an N-acetyl-D-galactosaminyl group in which a second D-GalNAc is linked alpha(1->6) to the parent D-GalNAc group which has alpha-configuration at its anomeric centre. It is also related to or classified as N-acetyl-D-galactosaminyl group.
The molecule <smiles>CC1=C2CC(=O)O[C@H]([C@@]2(CC[C@@H]1[C@@]3([C@H](C(O[C@H]3CC(=O)[O-])(C)C)CC(=O)[O-])CO)C)C4=COC=C4</smiles> is dianion of deoxylimonoic acid D-ring-lactone arising from deprotonation of both carboxy groups. It is a conjugate base of a deoxylimonoic acid D-ring-lactone.
The molecule <smiles>CCN(C[C@@H]1[C@H]([C@@H](N1)CO)C2=CC=CC=C2)C(=O)C3=CC=NC=C3</smiles> is N-ethyl-N-[[(2S,3R,4R)-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-4-pyridinecarboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
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]2C(=O)O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)NS(=O)(=O)O)O)COS(=O)(=O)O)O)O)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)C(=O)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COS(=O)(=O)O)O[C@H]6[C@@H]([C@H](C=C(O6)C(=O)O)O)OS(=O)(=O)O)O)NS(=O)(=O)O)O)OS(=O)(=O)O)O</smiles> is a heparin hexasaccharide consisting of 4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-acetamido-2-deoxy-alpha-D-glucopyranosyl, beta-D-glucopyranuronosyl, and 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by 1->4 linkages. Sequence: DUA2S-GlcNS6S-IdoA2S-GlcNAc-GlcA-GlcNS6S. It is a heparin hexasaccharide, an amino hexasaccharide and an oligosaccharide sulfate.
The molecule <smiles>C[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H](O)[C@H]1NC(C)=O</smiles> is an N-acetyl-D-galactosaminyl group in which beta-D-GlcNAc is linked beta(1->6) to the D-GalNAc group which has alpha-configuration at its anomeric centre. It is also related to or classified as N-acetyl-D-galactosaminyl group.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[NH3+])OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and 5Z,8Z,11Z,14Z-eicosatetraenoyl (arachidonoyl) respectively. It has a role as a mouse metabolite. It derives from a hexadecanoic acid and an arachidonic acid. It is a tautomer of a 1-hexadecanoyl-2-(5Z,8Z,11Z,14Z-icosatetraenoyl)-sn-glycero-3-phosphoethanolamine zwitterion.
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)CC4=CC=NC=C4</smiles> is 1-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-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>C1=C(NC(=O)C(=C1[O-])/C=C/C(=O)C(=O)O)C(=O)[O-]</smiles> is dicarboxylate anion of 5-(3-carboxy-3-oxopropenyl)-4,6-dihydroxypyridine-2-carboxylic acid; major species at pH 7.3. It is a conjugate base of a 5-(3-carboxy-3-oxopropenyl)-4,6-dihydroxypyridine-2-carboxylic acid.
The molecule <smiles>C[C@H]([C@@H](C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)C1=CC=CC(=C1)CNC(=O)CN(CCNC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)N)C(=O)CC2=CNC3=CC=CC=C32)O</smiles> is an oligopeptide composed of the tripeptide unit L-alpha-glutamyl-L-leucyl-L-alanyl which is attached via an amide bond to the amino terminus of the pseudopeptide fragment 3-({[N-(2-aminoethyl)-N-(indol-3-ylacetyl)glycyl]amino}methyl)benzoyl, which is in turn attached via an amide bond to the amino terminus of the tripeptide unit L-leucyl-L-threonyl-L-valine. It has a role as a peptidomimetic.
The molecule <smiles>O[As](O)(=O)c1ccc(cc1)[N+]([O-])=O</smiles> is an organoarsonic acid where the organyl group is 4-nitrophenyl. It has the role of agrochemical. It has the role of antiprotozoal drug. Its functional parent is phenylarsonic acid. It is also related to or classified as organoarsonic acid, C-nitro compound.
The molecule <smiles>[H]C(=C1C=CN(CCC[N+](C)(C)CCC[N+](C)(C)CCCN2C=CC(C=C2)=C([H])c2oc3ccccc3[n+]2C)C=C1)c1oc2ccccc2[n+]1C</smiles> is the tetracation of PoPo-1 dye. It has the role of fluorochrome. It is also related to or classified as quaternary ammonium ion . It is also related to or classified as cyanine dye, pyridinium ion, benzoxazolium ion.
The molecule <smiles>C([C@@H]1[C@H]([C@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])[O-])O)O)OP(=O)([O-])[O-]</smiles> is pentaanion of 5-O-phosphono-alpha-D-ribofuranosyl diphosphate arising from deprotonation of the phosphate and diphosphate OH groups; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 5-O-phosphono-alpha-D-ribofuranosyl diphosphate.
The molecule <smiles>C1CC1CC(=O)N2C[C@@H]3[C@H]([C@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C#CC5=CC(=CC=C5)F</smiles> is (6S,7R,8S)-4-(2-cyclopropyl-1-oxoethyl)-7-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-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>CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)COP(=O)([O-])[O-]</smiles> is a 1,2-diacyl-sn-glycero-3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-oleoyl-2-icosanoyl-sn-glycero-3-phosphate. It is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) and a 1-oleoyl-2-acyl-sn-glycero-3-phosphate(2-). It is a conjugate base of a 1-oleoyl-2-icosanoyl-sn-glycero-3-phosphate.
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)CC3CCOCC3</smiles> is N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-5-(4-oxanylmethyl)-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>C[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H]1NC(C)=O</smiles> is an N-acetyl-D-galactosaminyl group in which a  D-GlcNAc is linked alpha(1->3) to the D-GalNAc group which has alpha-configuration at its anomeric centre. It is also related to or classified as N-acetyl-D-galactosaminyl group.
The molecule <smiles>CC1=C(C=C(C=C1)NC(=O)N(C)C)Cl</smiles> is a member of the class of phenylureas that is urea in which one of the nitrogens is substituted by two methyl groups while the other is substituted by a 3-chloro-4-methylphenyl group. A herbicide that is non-toxic to honeybees but moderately toxic to mammals, birds, earthworms and most aquatic organisms. It has a role as a xenobiotic, an environmental contaminant, an agrochemical and a herbicide. It is a member of monochlorobenzenes and a member of phenylureas.
The molecule <smiles>[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C1(N)CCCCC1)C(O)=O</smiles> is cyclacillin. It has the role of antibacterial drug. It is also related to or classified as penicillin .
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CN(C)C(=O)C3=CC=NC=C3</smiles> is N-[[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[(4,4,4-trifluoro-1-oxobutyl)amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-4-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O=C1C2=C(O)C3=C([C@@H](OC4OC(C(OC5OC(C(OC6OC(C(O)CC6)C)CC5)C)C(C4)N(C)C)C)[C@@](O)(CC)CC3)C(=C2C(=O)C=7C1=C(O)C=CC7)O</smiles> is Rhodilunancin A. It is also related to or classified as quinone . It is also related to or classified as tetracenes.
The molecule <smiles>CCCCCCCCCCCCCC[C@H]([C@H]([C@H](COP(=O)([O-])[O-])NC(=O)CCCCC)O)O</smiles> is an anionic phospholipid obtained by deprotonation of the phosphate OH groups of N-hexanoylphytosphingosine 1-phosphate; major species at pH 7.3. It is a conjugate base of a N-hexanoylphytosphingosine 1-phosphate.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3CCCCC3</smiles> is N-[(5R,6S,9R)-8-[cyclohexyl(oxo)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-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>C[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H]1NC(C)=O</smiles> is an N-acetyl-D-galactosaminyl group in which two N-acetyl-beta-D-galactosaminyl groups are linked beta(1->3) and beta(1->6) to the D-GalNAc group which has alpha-configuration at its anomeric centre. It is also related to or classified as N-acetyl-D-galactosaminyl group.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3CCCCC3)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is 1-cyclohexyl-3-[(4S,7S,8R)-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]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C</smiles> is a ginsenoside found in Panax species that is dammarane which is substituted by hydroxy groups at the 3beta, 12beta and 20 pro-S positions, in which the hydroxy groups at positions 3 and 20 have been converted to the corresponding beta-D-glucopyranosides, and in which a double bond has been introduced at the 24-25 position. It has a role as an apoptosis inducer, an antineoplastic agent and a plant metabolite. It is a ginsenoside, a tetracyclic triterpenoid, a 12beta-hydroxy steroid and a beta-D-glucoside. It derives from a hydride of a dammarane.
The molecule <smiles>C(CCCCC/C=C\C/C=C\CCCCC)CCCC(N)=O</smiles> is A primary fatty amide resulting from the formal condensation of the carboxy group of (11Z,14Z)-icosadienoic acid with ammonia. Its functional parent is (11Z,14Z)-icosadienoic acid. It is also related to or classified as primary fatty amide .
The molecule <smiles>CCCCCC/C=C/CCOS(=O)(=O)[O-]</smiles> is an organosulfate oxoanion that is the conjugate base of (3E)-dec-3-en-1-yl hydrogen sulfate. It has been isolated from Daphnia pulex and has been shown to cause morphological changes in the green alga Scenedesmus gutwinskii. It has a role as a Daphnia pulex metabolite and a kairomone. It is a conjugate base of a (3E)-dec-3-en-1-yl hydrogen sulfate.