mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>O[C@@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])([O-])=O)[C@@H](O)[C@@H]1O</smiles> is A myo-inositol phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1D-myo-inositol 5-phosphate; major species at pH 7.3. It is also related to or classified as myo-inositol phosphate(2-).
The molecule <smiles>CCOP(=O)(C(C)NC(=O)N(CCCl)N=O)OCC</smiles> is a member of the class of N-nitrosoureas that is ethyl diethylphosphonate in the hydrogen at position 1 of the ethyl group attached to the phosphorus has been replaced by a [(2-chloroethyl)(nitroso)carbamoyl]amino group. It is an organic phosphonate, a member of N-nitrosoureas and an organochlorine compound.
The molecule <smiles>C1=CC(=C(C=C1NC(=O)C2=C(C(=CC(=C2)Cl)Cl)O)Cl)Cl</smiles> is a salicylanilide derivative with chloride substituents at C-3 and C-5 of the salicylate moiety and at C-3 and C-4 of the anilide moiety. It has a role as a drug allergen. It is a member of salicylanilides and a dichlorobenzene. It derives from a salicylanilide.
The molecule <smiles>O1C([C@@H](O)C(O)C(O)[C@@H]1OC=2C=C3C(O[C@@H]4OC([C@@H](O)[C@H](O)C4O)CO)=CC(O)=CC3=[O+]C2C5=CC(O)=C(O)C=C5)COC(=O)/C=C/C6=CC=C(O)C=C6</smiles> is Perillanin. It is also related to or classified as glycoside . It is also related to or classified as flavonoid .
The molecule <smiles>Oc1c(oc2ccccc2c1=O)-c1ccccc1</smiles> is A monohydroxyflavone that is the 3-hydroxy derivative of flavone. It is a conjugate acid of flavonol(1-). It is also related to or classified as flavonols . It is also related to or classified as monohydroxyflavone.
The molecule <smiles>CC[C@@H](C)C[C@@H]1CCCN(CC)C1</smiles> is A 1-ethyl-3-(2-methylbutyl)piperidine that has (2'R,3S)-configuration. It is also related to or classified as 1-ethyl-3-(2-methylbutyl)piperidine .
The molecule <smiles>CCCCCCCC(CC(=O)OC(CCCCCCC)CC(=O)O)O</smiles> is a carboxylic ester that is the O-3-hydroxydecanoyl derivative of 3-hydroxydecanoic acid. It is a hydroxy monocarboxylic acid and a carboxylic ester. It is a conjugate acid of a 3-hydroxydecanoyl-3-hydroxydecanoate.
The molecule <smiles>CC(C1=CC=C(C=C1)CC(C)(C)O)C(=O)O</smiles> is a hydroxy monocarboxylic acid that is ibuprofen in which the methine proton on the isobutyl group has been replaced by a hydroxy group. It has a role as a drug metabolite. It is a hydroxy monocarboxylic acid and a tertiary alcohol.
The molecule <smiles>OC1CC(O)C(OC1OCC2OC(OCCCCCN)C(O)C(OC3OC(C)C(O)CC3O)C2O)C</smiles> is A trisaccharide derivative that consists of two 3,6-dideoxy-alpha-L-xylo-hexopyranose residues linked (1->3) and (1->6) to a 5-aminopentyl alpha-D-glucopyranoside residue. It has the role of epitope. It is also related to or classified as glycoside . It is also related to or classified as trisaccharide derivative.
The molecule <smiles>C1CC=C(C1)C2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)C5=CC=CC=N5</smiles> is (6R,7R,8S)-7-[4-(1-cyclopentenyl)phenyl]-8-(hydroxymethyl)-4-[oxo(2-pyridinyl)methyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC[C@H](C)C[C@H]1CCCN(CC)C1</smiles> is A 1-ethyl-3-(2-methylbutyl)piperidine that has (2'S,3R)-configuration. It is also related to or classified as 1-ethyl-3-(2-methylbutyl)piperidine .
The molecule <smiles>CC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)N</smiles> is a dipeptide obtained by formal condensation of the carboxy group of L-tryptophan with the amino group of L-isoleucine. It derives from a L-tryptophan and a L-isoleucine.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@@]4(C[C@@H]([C@H]([C@@H](O4)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)CO)OC[C@@H]5[C@@H]([C@@H]([C@H](C(O5)O)NC(=O)C)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O[C@@]7(C[C@@H]([C@H]([C@@H](O7)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)NC(=O)C)O)O)O</smiles> is a seven-membered branched galactosamine oligosaccharide that consists of a branched tetrasaccharide unit alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc, attached by a glycosidic linkage to position 6 of the GalNAc residue of the trisaccharide alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-D-GalNAc. It has a role as an epitope. It is a galactosamine oligosaccharide and a glucosamine oligosaccharide.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)CO)O)O[C@H]2[C@@H]([C@H](C=C(O2)C(=O)[O-])O)O</smiles> is a monocarboxylic acid anion obtained by deprotonation of the carboxy group of beta-D-4-deoxy-Delta(4)-GlcpA-(1->3)-D-GlcpNAc; major species at pH 7.3. It is a carbohydrate acid derivative anion and a monocarboxylic acid anion.
The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@H](CO2)C)C(=O)CC3CC3)C)OC)C</smiles> is N-[(5S,6R,9S)-8-(2-cyclopropyl-1-oxoethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COC1=C(Br)[C@H](O)[C@]2(CC(=NO2)C(=O)NCCCCNC(N)=N)C=C1Br</smiles> is purealidin L. It has the role of metabolite. It is also related to or classified as isoxazoles .
The molecule <smiles>CC1=CC(=O)[C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@H]4[C@H](C(=O)O3)OC(=O)/C=C(\\C)/C(C)C)(OC5)C(=O)OC)O)O)C)O</smiles> is a quassinoid natural product found in Brucea antidysenterica consisting of a heteropentacyclic skeleton containing a delta-lactone moiety which is substituted at the alpha-carbon by a (2E)-3,4-dimethylpent-2-enoyloxy group. It shows significant in vitro cytotoxicity towards several human tumour cell lines. It has a role as a metabolite and an antineoplastic agent. It is a pentacyclic triterpenoid, an organic heteropentacyclic compound, an enone, an enoate ester, a delta-lactone, a triol, a cyclic ether, a quassinoid, a methyl ester and a secondary alpha-hydroxy ketone.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a N-acylsphingosine in which the ceramide N-acyl group is specified as pentacosanoyl. It has a role as a Papio hamadryas metabolite and a rat metabolite. It is a N-acylsphingosine and a Cer(d43:1). It derives from a pentacosanoic acid.
The molecule <smiles>OC(C(CC([C@H](C)O)=O)=O)=O</smiles> is A ketoaldonic acid that is rhamnonic acid which is lacking the 3-hydroxy group, while those at positions 2 and 4 have been oxidised to the corresponding ketones. It has the role of bacterial metabolite. Its functional parent is rhamnonic acid. It is a conjugate acid of 2,4-didehydro-3-deoxy-L-rhamnonate. It is also related to or classified as ketoaldonic acid, hexonic acid.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])[O-])O</smiles> is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of 1-palmitoylglycerol 3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-palmitoylglycerol 3-phosphate.
The molecule <smiles>COC1=C(Br)[C@H](O)[C@]2(CC(=NO2)C(=O)NCCCCNC(=O)C2=NO[C@@]3(C2)C=C(Br)C(OC)=C(Br)[C@@H]3O)C=C1Br</smiles> is aerothionin. It has the role of metabolite. It is also related to or classified as isoxazoles .
The molecule <smiles>CC/C=C\\C/C=C\\C=C\\O/C=C/CCCCCCC(=O)O</smiles> is a long-chain, divinyl ether fatty acid composed of 8-nonenoic acid in which the E-hydrogen at position 9 is substituted by a (1E,3Z,6Z)-nona-1,3,6-trien-1-yloxy group. It is a straight-chain fatty acid, a long-chain fatty acid and a divinyl ether fatty acid. It is a conjugate acid of a colnelenate.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCC(=O)O)O)OC(=O)C2=CNC3=CC=CC=C32</smiles> is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside derived from (5R)-5-hydroxyhexanoic acid. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside, a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from an ascr#12 and a (5R)-5-hydroxyhexanoic acid.
The molecule <smiles>NC(=O)CC1(O)C=C(Cl)C(=O)C(Cl)=C1</smiles> is dichloroverongiaquinol. It has the role of metabolite. It is also related to or classified as amino alcohol.
The molecule <smiles>CCCCCC(/C=C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O)O</smiles> is a HETE that is (5Z,8Z,11Z,13E)-15-hydroxyicosa-5,8,11,13-tetraenoic acid bearing a hydroxy substituent at position 15. It has a role as a mouse metabolite. It derives from an icosa-5,8,11,13-tetraenoic acid. It is a conjugate acid of a (5Z,8Z,11Z,13E)-15-HETE(1-).
The molecule <smiles>CC(C)C1=CC=C([C@@H](O)[C@H]1O)C(O)=O</smiles> is cis-5,6-dihydroxy-4-isopropylcyclohexa-1,3-dienecarboxylic acid. It is a conjugate acid of cis-5,6-dihydroxy-4-isopropylcyclohexa-1,3-dienecarboxylate. It is also related to or classified as cyclohexadienecarboxylic acid, alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>C(CCC=O)C/C=C\\CC(=O)/C=C/C=C/C=C\\[C@H](CCCC(=O)[O-])O</smiles> is a leukotriene anion that is the conjugate base of 12,20-dioxoleukotriene B4, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a leukotriene anion, a hydroxy monocarboxylic acid anion, a polyunsaturated fatty acid anion and an omega-oxo fatty acid anion. It is a conjugate base of a 12,20-dioxoleukotriene B4.
The molecule <smiles>CCS([O-])(=O)=O</smiles> is an alkanesulfonate in which the alkyl group directly linked to the sulfonate functionality is ethyl. It is also related to or classified as 1,1-diunsubstituted alkanesulfonate .
The molecule <smiles>C1=CN(C=N1)CC(=O)O</smiles> is an imidazolyl carboxylic acid that is acetic acid in which one of the methyl hydrogens is substituted by an imidazol-1-yl group. It has a role as a metabolite. It derives from an acetic acid.
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC=C(C=C3)O)[C@@H](C)CO</smiles> is (8R,9R)-9-[[(4-hydroxyphenyl)methyl-methylamino]methyl]-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCC(=O)OC</smiles> is a fatty acid methyl ester derived from hexanoic (caproic acid). It has a role as a plant metabolite and a flavouring agent. It is a fatty acid methyl ester and a hexanoate ester.
The molecule <smiles>COc1ccc(O)c(CC(N)=O)c1Br</smiles> is subereaphenol D. It has the role of metabolite. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>OC(=O)CC[C@@H]1NC=NC1=O</smiles> is (S)-3-(4-oxo-4,5-dihydro-1H-imidazol-5-yl)propanoic acid. It is a conjugate acid of 5-(2-carboxylatoethyl)-4-oxo-4,5-dihydro-1H-imidazol-5-ide. It is also related to or classified as imidazoles.
The molecule <smiles>C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(C[C@H]5O)(C)C)C)C)C)(C)C)O</smiles> is a pentacyclic triterpenoid that is oleanane substituted by hydroxy groups at the 3beta and 22beta positions and containing a double bond between positions 12 and 13. It is a pentacyclic triterpenoid and a secondary alcohol. It derives from a hydride of an oleanane.
The molecule <smiles>C([C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)C(=O)C(=O)O</smiles> is a ketoaldonic acid phosphate consisting of 2-dehydro-3-deoxy-D-arabino-heptonic acid having a phospho group at the 7-position. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a 7-phospho-2-dehydro-3-deoxy-D-arabino-heptonate.
The molecule <smiles>O=C(N1CCCCC1)/C=C/C2=CC=CC=C2</smiles> is (E)-N-Cinnamoylpiperidine. Its functional parent is cinnamic acid. It is also related to or classified as olefinic compound.
The molecule <smiles>O=C(O)[C@H](N)CC1=C(C=C(C=C1C)C)C</smiles> is A 2,4,6-trimethylphenylalanine that has D-configuration at the 2-position.  It is also related to or classified as 2,4,6-trimethylphenylalanine . It is also related to or classified as D-phenylalanine derivative.
The molecule <smiles>COc1c(Br)cc(cc1Br)\C=C\C(=O)N[C@H](CCCNC(N)=N)C(O)=O</smiles> is subereamine B. It has the role of metabolite. It is also related to or classified as N-acyl-amino acid.
The molecule <smiles>[C@H]([C@@H]([C@@H](C(=O)[O-])O)O)([C@@H](C(=O)[O-])O)O</smiles> is a mannarate(2-) that is the dianion obtained by the deprotonation of the carboxy groups of D-mannaric acid. It is a conjugate base of a D-mannarate(1-). It is an enantiomer of a L-mannarate(2-).
The molecule <smiles>C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)[O-])C(=O)[O-])NC(=O)[C@@H](C)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)OP(=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)NC(=O)C</smiles> is the ion of overall charge -3 formed from undecaprenyldiphospho-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-L-lysyl-D-alanyl-D-alanine at pH 7.3. It is a conjugate base of an undecaprenyldiphospho-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-L-lysyl-D-alanyl-D-alanine.
The molecule <smiles>CC(CNC(=O)N)C(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of 3-ureidoisobutyric acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a 3-ureidoisobutyric acid.
The molecule <smiles>OC[C@H]1OC(O)(CO)[C@@H](O)[C@H]1O</smiles> is the furanose form of D-tagatose. It is also related to or classified as D-tagatose .
The molecule <smiles>O([C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCCCC=2C=CC(=CC2)C(F)(F)F)O)O)C[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O</smiles> is A glycophytoceramide having a 4-O-{3-[4-(trifluoromethyl)phenyl]propyl}-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4"-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. Its functional parent is alpha-D-galactose. It is also related to or classified as glycophytoceramide.
The molecule <smiles>COc1ccc(\C=C\C(=O)N[C@H](CCCNC(N)=N)C(O)=O)cc1Br</smiles> is subereamine A. It has the role of metabolite. It is also related to or classified as N-acyl-amino acid.
The molecule <smiles>CCC(=O)N1C[C@@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)OC[C@@H]1C)C)OC)C</smiles> is N-[(5R,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-methyl-3-isoxazolecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
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)O)O)O)O)O)O)O</smiles> is a glycosylglucose consisting of two D-glucopyranose units connected by an alpha-(1->6)-linkage. It has a role as a metabolite, a human metabolite and a mouse metabolite.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@H]([C@]3(C)CO)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O)C)C)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O)O</smiles> is a triterpenoid saponin that is the tetrasaccharide derivative of hederagenin. Isolated from Serjania salzmanniana, it exhibits antifungal and molluscicidal activities. It has a role as an antifungal agent, a molluscicide and a plant metabolite. It is a pentacyclic triterpenoid, a triterpenoid saponin, a hydroxy monocarboxylic acid and a tetrasaccharide derivative. It derives from a hederagenin.
The molecule <smiles>C=1C(N(C)C(=O)C(OC2=CC=C(C=C2)OC3=NC4=CC=C(C=C4O3)Cl)C)=C(C=CC1)F</smiles> is A member of the class of 1,3-benzoxazoles that is 6-chloro-1,3-benzoxazol-2-ol in which the hydrogen of the hydroxy group at position 2 is substituted by a 4-({1-[(2-fluorophenyl)(methyl)amino]-1-oxopropan-2-yl}oxy)phenyl group. It is also related to or classified as tertiary carboxamide .  It is also related to or classified as organochlorine compound .  It is also related to or classified as monofluorobenzenes . It is also related to or classified as aromatic ether, 1,3-benzoxazoles.
The molecule <smiles>CC(C)=CCC\C(C)=C\Cc1cc2ccc(=O)oc2cc1O</smiles> is Ostruthin. It has the role of metabolite. It is also related to or classified as terpene lactone.
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)NC3=CC=CC=C3F)N=N2)[C@H](C)CO</smiles> is 3-(2-fluorophenyl)-1-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC[C@H](C(/C=C/C=C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O)O)O</smiles> is a member of the class of resolvins that is (5Z,8Z,11Z,13E,15E)-icosapentaenoic acid which is substituted at positions 17 and 18 by hydroxy groups (the 17,18R) stereoisomer). It has a role as an anti-inflammatory agent. It is a diol, a resolvin, a secondary allylic alcohol and a hydroxy polyunsaturated fatty acid.
The molecule <smiles>CSC1=CN=C(C(=C1C#N)C(F)(F)F)C2=CC=CS2</smiles> is a nitrile that pyridine which is substituted by 2-thienyl, trifluoromethyl, cyano and methylthio groups at positions 2, 3, 4 and 5 respectively. It is a member of pyridines, a member of thiophenes, a nitrile, an organofluorine compound and an aryl sulfide.
The molecule <smiles>COc1ccc2ccc(=O)oc2c1CC=C(C)C</smiles> is osthole. It has the role of metabolite. It is also related to or classified as coumarins, botanical anti-fungal agent.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)COS(=O)(=O)O)O)O)O)O)O</smiles> is a linear trisaccharide derivative that consists of alpha-L-fucose, 6-sulfated beta-D-galactose and D-glucose units connected in sequence by (1->2) and (1->4) links, respectively. It has a role as an epitope. It is a trisaccharide derivative and an oligosaccharide sulfate.
The molecule <smiles>CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O[C@H]3C[C@@H](O[C@@H]3COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O[C@H]5C[C@@H](O[C@@H]5COP(=O)(O)O[C@H]6C[C@@H](O[C@@H]6COP(=O)(O)O[C@H]7C[C@@H](O[C@@H]7COP(=O)(O)O[C@H]8C[C@@H](O[C@@H]8COP(=O)(O)O[C@H]9C[C@@H](O[C@@H]9COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1CO)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)O</smiles> is a nucleic acid (single-stranded DNA) aptamer consisting of nine deoxyguanosine and six thymidine residues connected by 3'->5' phosphodiester linkages in the sequence G-G-T-T-G-G-T-G-T-G-G-T-T-G-G. One of a family of aptamers that bind to and lead to the neutralization of autoantibodies (AABs) that are directed against G-protein-coupled receptors (GPCR-AABs).
The molecule <smiles>COC1=CC=C(C=C1)CCN</smiles> is a primary amino compound consisting of ethylamine having a 4-methoxyphenyl substituent at the 2-position. It derives from a hydride of a 2-phenylethylamine.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=CC=CC=C3F</smiles> is N-[(5S,6S,9R)-8-[(2-fluorophenyl)-oxomethyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C\C=C(\C)C(=O)O[C@H](COc1c2ccoc2cc2oc(=O)ccc12)C(C)(C)O</smiles> is ostruthol. It has the role of metabolite. It is also related to or classified as furanocoumarin.
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 amino disaccharide consisting of two 2-acetamido-beta-D-galactopyranse residues linked by a (1->4) glycosidic bond. It is an amino disaccharide and a member of acetamides. It derives from a N-acetyl-beta-D-galactosamine.
The molecule <smiles>C(=C/[C@]1([C@](C/C=C\CCCCC)(O1)[H])[H])\C(C/C=C\CCCC(=O)[O-])O</smiles> is A hepoxilin anion that is the conjugate base of hepoxilin A3, arising from deprotonation of the carboxylic acid group; major species at pH 7.3. It is also related to or classified as hepoxilin anion.
The molecule <smiles>C1=CC=C(C=C1)C(=O)NC2=CC3=CC(=C(C(=C3C=C2)O)N=NC4=CC=C(C=C4)N=NC5=CC=C(C=C5)S(=O)(=O)O)S(=O)(=O)O</smiles> is a naphthalenesulfonic acid that is 7-amino-4-hydroxy-3-({4-[(4-sulfophenyl)diazenyl]phenyl}diazenyl)naphthalene-2-sulfonic acid in which one of the amino hydrogens is replaced by a benzoyl group. The disodium salt is the histological dye 'Sirius red 4B'. It has a role as a fluorochrome, a histological dye, an environmental contaminant and a poison. It is a member of azobenzenes, a bis(azo) compound, a member of naphthols, a naphthalenesulfonic acid and a member of benzamides. It is a conjugate acid of a Sirius red 4B(2-).
The molecule <smiles>Cn1c(N)nc2c1ccc1ncccc21</smiles> is an imidazoquinoline that is 3H-imidazo[4,5-f]quinoline substituted by a methyl group at position 3 and an amino group at position 2. It has the role of carcinogenic agent. It is also related to or classified as imidazoquinoline.
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)C(=O)CC3=CC=CC=C3</smiles> is N-[[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-2-phenylacetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1(C)O[C@H]1COc1c2ccoc2cc2oc(=O)ccc12</smiles> is A furanocoumarin that is 7H-furo[3,2-g][1]benzopyran-7-one substituted by a [(2S)-3,3-dimethyloxiran-2-yl]methoxy group at position 4. It has the role of plant metabolite.  It is also related to or classified as lactone . It is also related to or classified as epoxide . It is also related to or classified as furanocoumarin.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)CC3CC3</smiles> is 1-[(3S,9S,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-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-16-yl]-3-propan-2-ylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[C@H]1([C@@H](C([C@H]([C@@H](C1O)O)OP(=O)(O)O)O)OP(=O)(O)O)O</smiles> is a myo-inositol bisphosphate in which the two phosphate groups are located at positions 2 and 4. It derives from a myo-inositol.
The molecule <smiles>[C@H]1([C@H](C([C@H]([C@@H](C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O</smiles> is a myo-inositol pentakisphosphate that consists of 1D-myo-inositol having the five phospho groups located at positions 1, 2, 3, 4 and 6 as well as a diphospho group at position 5. It has a role as a human metabolite. It derives from a myo-inositol. It is a conjugate acid of a 5-diphospho-1D-myo-inositol pentakisphosphate(13-).