mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>S(O)(=O)(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2OC(=C(O)[C@H](O)[C@H]2OS(O)(=O)=O)C(O)=O)[C@H](O[C@@H]1O)COS(O)(=O)=O</smiles> is (2R,3R,4R)-2-[(2R,3S,4R,5R,6S)-4,6-Dihydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid. It is also related to or classified as carbohydrate sulfate, disaccharide derivative.
The molecule <smiles>[O-][Mo]([O-])(=O)=O</smiles> is A divalent inorganic anion obtained by removal of both protons from molybdic acid. It has the role of Escherichia coli metabolite. It is also related to or classified as molybdenum oxoanion, divalent inorganic anion.
The molecule <smiles>C1=CSC(=C1)CNC2=CC(=C(C=C2C3=NNN=N3)S(=O)(=O)N)Cl</smiles> is a sulfonamide that is benzenesulfonamide which is substituted at positions 2, 4, and 5 by chlorine, (2-thienylmethyl)amino and 1H-tetrazol-5-yl groups, respectively. It is a diuretic that has been used in the management of oedema and hypertension. It has a role as a loop diuretic. It is a member of tetrazoles, a member of monochlorobenzenes, a sulfonamide and a member of thiophenes.
The molecule <smiles>OC1=CC(O)=C2C(OC(=C(O)C2=O)C2=CC(O)=C(O)C=C2)=C1</smiles> is A pentahydroxyflavone having the five hydroxy groups placed at the 3-, 3'-, 4'-, 5- and 7-positions. It is one of the most abundant flavonoids in edible vegetables, fruit and wine. It has the role of geroprotector. It has the role of antioxidant. It has the role of antibacterial agent. It has the role of antineoplastic agent. It has the role of protein kinase inhibitor. It has the role of chelator. It has the role of radical scavenger. It has the role of Aurora kinase inhibitor. It has the role of plant metabolite. It has the role of phytoestrogen. It has the role of EC 1.10.99.2 [ribosyldihydronicotinamide dehydrogenase (quinone)] inhibitor. It is a conjugate acid of quercetin-7-olate.  It is also related to or classified as 7-hydroxyflavonol . It is also related to or classified as pentahydroxyflavone.
The molecule <smiles>CCCCCC/C=C\\C=C\\CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is a medium-chain unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3E,5Z)-dodecadienoic acid. It is a (3E,5Z)-dienoyl-CoA, a medium-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (3E,5Z)-dodecadienoyl-CoA(4-).
The molecule <smiles>O=C1C2=C(O)C3=C(O)C=C(O)C=C3C=C2O[C@H]([C@@H]1C)C</smiles> is Peninaphone B. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)O[C@H](CCCCO1)C)[C@@H](C)CO)C</smiles> is 4-fluoro-N-[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(CCC(=O)O)CC(O)=O.C1CNCCN1</smiles> is A piperazinium salt obtained by combining equimolar amounts of piperazine and adipic acid. It has the role of anthelminthic drug. It has the role of antinematodal drug. It is also related to or classified as piperazinium salt.
The molecule <smiles>C(CC(=O)O)C(=O)N</smiles> is a dicarboxylic acid monoamide of succinic acid. It has a role as a metabolite. It derives from a succinic acid. It is a conjugate acid of a succinamate.
The molecule <smiles>O=C1C2=C(OC(=C1)C)O[C@]3(C[C@H](O)[C@H]4[C@]([C@@H]3C2)(CC[C@@H]5[C@@]4([C@H](O)C[C@H](OC(=O)C)C5(C)C)C)C)C</smiles> is 1,11-dihydroxychevalone C. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CCCCCCC(CCCC)CO</smiles> is a primary alcohol that is 1-octanol substituted by a butyl group at position 2. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It is a primary alcohol, a fatty alcohol and an alkyl alcohol. It derives from a hydride of an octane.
The molecule <smiles>CC[C@H]1[C@@H]2C[C@H]3[C@H]4[C@@]5(C[C@@H](C2[C@H]5OC(=O)C)N3[C@@H]1O)C6=CC=CC=C6N4</smiles> is an indole alkaloid obtained by formal acetylation of the 17-hydroxy group of norajmaline. It is an acetate ester, a hemiaminal, a bridged compound, an organonitrogen heterocyclic compound, a secondary alcohol, a tertiary amino compound, a secondary amino compound, an organic heteropolycyclic compound and an indole alkaloid. It derives from a norajmaline. It is a conjugate base of a 17-O-acetylnorajmaline(1+).
The molecule <smiles>O=C1C2=C(O)C3=C(O)C=C(O)C=C3C=C2O[C@H]([C@H]1C)C</smiles> is Peninaphone A. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>NCCCCCC(O)=O</smiles> is an epsilon-amino acid comprising hexanoic acid carrying an amino substituent at position C-6. Used to control postoperative bleeding, and to treat overdose effects of the thrombolytic agents streptokinase and tissue plasminogen activator. It has the role of metabolite. It has the role of antifibrinolytic drug. It has the role of hematologic agent. Its functional parent is hexanoic acid. It is a conjugate acid of 6-aminohexanoate. It is also related to or classified as epsilon-amino acid, omega-amino fatty acid.
The molecule <smiles>CC(=O)CC(=O)O</smiles> is a 3-oxo monocarboxylic acid that is butyric acid bearing a 3-oxo substituent. It has a role as a metabolite. It is a ketone body and a 3-oxo fatty acid. It derives from a butyric acid. It is a conjugate acid of an acetoacetate. It is a tautomer of a 3-hydroxy-3-butenoic acid.
The molecule <smiles>OC(=O)\C=C/C(O)=O.CN(C)CCC(c1ccc(Br)cc1)c1ccccn1</smiles> is the maleic acid salt of brompheniramine. A histamine H1 receptor antagonist, it is used for the symptomatic relief of allergic conditions, including rhinitis and conjunctivitis. It has the role of anti-allergic agent. It is also related to or classified as maleate salt.
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)CC3=CC4=C(C=C3)OCO4</smiles> is N-[(3S,9R,10S)-9-[[1,3-benzodioxol-5-ylmethyl(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]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H+].[Cl-].CN1CCN2C(C1)c1ccccc1Cc1ccccc21</smiles> is the hydrochloride salt of mianserin, a tetracyclic compound with antidepressant effects. It has the role of geroprotector. It is also related to or classified as hydrochloride.
The molecule <smiles>C[C@@]1(CC(ON1C)C2=CC=C(C=C2)Cl)C3=CN=CC=C3</smiles> is a diastereoisomeric mixture of (3R,5S)- and (3R,5R)-pyrisoxazole. A novel isomeric fungicide primarily used for control of control tomato botrytis and also for fungal diseases of wheat and other crops. It has a role as an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It contains a (3R,5R)-pyrisoxazole and a (3R,5S)-pyrisoxazole.
The molecule <smiles>NC1=NC(=O)C2=C(N1)N(C=N2)[C@@H]1O[C@H](COP(O)(=O)O[C@@H]2[C@@H](CO)O[C@H]([C@@H]2O)N2C=CC(N)=NC2=O)[C@@H](O)[C@H]1O</smiles> is A (3'->5')-dinucleotide composed from cytidine and guanosine units. Its functional parent is guanosine. Its functional parent is 3'-CMP. It is also related to or classified as (3'->5')-dinucleotide.
The molecule <smiles>OC(=O)C(=O)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1</smiles> is 3,5,3'-triiodothyropyruvic acid. Its functional parent is pyruvic acid. It is a conjugate acid of 3,5,3'-triiodothyropyruvate. It is also related to or classified as organoiodine compound .
The molecule <smiles>C[C@@]1(CC[C@@]2([C@@H](C1)CC[C@]3([C@H]2CCCC3=C)C)C)C=C</smiles> is a carbotricyclic compound and diterpene that is tetradecahydrophenanthrene which is substituted by a methylene group at position 1, methyl groups at positions 4b, 7, and 10a, and a vinyl group at position 7 (the 4aS,4bR,7S,8aR,10aS stereoisomer). It has a role as a plant metabolite. It is a carbotricyclic compound, a diterpene and an olefinic compound.
The molecule <smiles>Cc1cc(=O)[nH]c2ccccc12</smiles> is A quinolone that is quinolin-2(1H)-one substituted by a methyl group at position 4. It is also related to or classified as quinolone.
The molecule <smiles>OC[C@H]1O[C@@H](Oc2cc3ccccc3c3ccccc23)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is 9-phenanthryl beta-D-glucopyranoside. Its functional parent is 9-phenanthrol. It is also related to or classified as phenanthryl beta-D-glucopyranoside.
The molecule <smiles>C(CC(C(=O)O)NC(CCC(=O)O)C(=O)O)CN</smiles> is A glutamic acid derivative in which one of the amino hydrogens of glutamic acid has been replaced by a 4-amino-1-carboxybutyl group. It has the role of plant metabolite. It is also related to or classified as glutamic acid derivative, ornithine derivative, tricarboxylic acid, non-proteinogenic alpha-amino acid.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O</smiles> is A 26-carbon, straight-chain, saturated fatty acid. It is a conjugate acid of cerotate. It is also related to or classified as fatty acid 26:0 . It is also related to or classified as very long-chain fatty acid . It is also related to or classified as straight-chain saturated fatty acid.
The molecule <smiles>C1C=CN(C=C1C(=O)N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O</smiles> is a nicotinamide mononucleotide that is obtained by addition of hydride to position 4 on the pyridine ring of NMN(+). It has a role as a metabolite. It derives from a NMN(+). It is a conjugate acid of a NMNH(2-).
The molecule <smiles>[NH3+][C@@H](CCCCNO)C([O-])=O</smiles> is zwitterionic form of N(6)-hydroxy-L-lysine having an anionic carboxy group and a cationic amino group; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>Oc1ccc(CC([O-])=O)cc1O</smiles> is A dihydroxy monocarboxylic acid anion that is the conjugate base of (3,4-dihydroxyphenyl)acetic acid, arising from deprotonation of the carboxy group. It has the role of human metabolite. Its functional parent is phenylacetate. It is also related to or classified as hydroxy monocarboxylic acid anion.
The molecule <smiles>COC1=CC=C(C=C1)CCN2CCC(CC2)NC3=NC4=CC=CC=C4N3CC5=CC=C(C=C5)F</smiles> is a piperidine compound having a 2-(4-methoxyphenyl)ethyl group at the 1-position and an N-[(4-fluorobenzyl)benzimidazol-2-yl]amino group at the 4-position. It has a role as a H1-receptor antagonist, an anti-allergic agent and an anticoronaviral agent. It is a member of benzimidazoles and a member of piperidines.
The molecule <smiles>O=C1C2=C(O)C3=C([C@H](C(=O)OC)[C@@](O)(C)CC3)C=C2C(=O)C=4C1=C(O)C=CC4</smiles> is Resomycin A. It is also related to or classified as quinone . It is also related to or classified as tetracenes.
The molecule <smiles>Cn1c(N)nc2ncc(cc12)-c1ccccc1</smiles> is an imidazopyridine that is 1H--imidazo[4,5-b]pyridine which is substituted at positions 1, 2, and 6 by methyl, amino, and phenyl groups, respectively. It is the most abundant of the mutagenic heterocyclic amines found in cooked meat and fish. It has the role of mutagen. It has the role of carcinogenic agent. It is also related to or classified as imidazopyridine, primary amino compound.
The molecule <smiles>C(CCCCCCCCC)CCCCCCCCO</smiles> is A long-chain primary fatty alcohol consisting of a hydroxy function at C-1 of an unbranched saturated chain of 18 carbon atoms. It has the role of plant metabolite. It has the role of human metabolite. It has the role of algal metabolite.  It is also related to or classified as long-chain primary fatty alcohol . It is also related to or classified as octadecanol.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> is 1-cyclohexyl-3-[(3S,9S,10S)-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]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O.O.O.[Na+].NCCCC(O)(P(O)(O)=O)P(O)([O-])=O</smiles> is A hydride that is the trihydrate of alendronate sodium. It has the role of EC 2.5.1.1 (dimethylallyltranstransferase) inhibitor. It has the role of bone density conservation agent. It is also related to or classified as hydrate, organic sodium salt.
The molecule <smiles>NC(COP(O)(=O)OCCNC(N)=N)C(O)=O</smiles> is A serine derivative that is serine in which the hydrogen of the hydroxy group has been replaced by a (2-carbamimidamidoethoxy)(hydroxy)phosphoryl group. It has the role of animal metabolite. It is also related to or classified as O-phosphoamino acid, guanidines, serine derivative.
The molecule <smiles>C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O</smiles> is a kaempferol O-glucoside that is kaempferol attached to a beta-D-glucopyranosyl moiety at position 4' via a glycosidic linkage. It has a role as a plant metabolite. It is a beta-D-glucoside, a kaempferol O-glucoside, a monosaccharide derivative, a trihydroxyflavone and a member of flavonols.
The molecule <smiles>[K+].C#C[B-](C#C)(C#C)C#C</smiles> is potassium tetraethynylborate.  It is also related to or classified as terminal acetylenic compound . It is also related to or classified as alkynylborate salt.
The molecule <smiles>C[N@@+]1(CCC2=CC(=C(C(=C2[C@@H]1CC3=CC(=C(C(=C3)OC)OC)OC)OC)OC)OC)CCCOC(=O)CCC(=O)OCCC[N@+]4(CCC5=CC(=C(C(=C5[C@@H]4CC6=CC(=C(C(=C6)OC)OC)OC)OC)OC)OC)C</smiles> is the (1S,2R,1'S,2'R)-diastereoisomer of doxacurium. It is a quaternary ammonium ion, a diester and a succinate ester. It is an enantiomer of a (1R,2S,1'R,2'S)-doxacurium.
The molecule <smiles>O=C1O/C(=C\C2=CC(OC)=C(O)C(=C2)O)/C(=C1C3=CC=C(O)C=C3)O</smiles> is Aspulvinone R. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>C[C@@H]1O[C@@H](OC[C@H]2OC(O)[C@H](NC(C)=O)[C@@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino heptasaccharide compound consisting of a GlcNAc residue at the reducing end with a Man-alpha(1->3)-[Man-alpha(1->6)]-Man-beta(1->4)-GlcNAc moiety attached via a beta-(1->4)-linkage and two Fuc residues attached via alpha-(1->3)- and alpha-(1->6)-linkages. It is also related to or classified as glucosamine oligosaccharide, amino sugar, amino heptasaccharide.
The molecule <smiles>CN1C=2C=C(C=NC2N=C1NO)C3=CC=CC=C3</smiles> is an imidazopyridine that is 1H--imidazo[4,5-b]pyridine which is substituted at positions 1, 2, and 6 by methyl, hydoxyamino, and phenyl groups, respectively. The active metabolite of the dietary carcinogen PhIP. It has the role of mutagen. It has the role of genotoxin. It has the role of carcinogenic agent. It has the role of neurotoxin. It has the role of mouse metabolite. It has the role of human xenobiotic metabolite. It has the role of rat metabolite. Its functional parent is PhIP. It is also related to or classified as hydroxylamine . It is also related to or classified as imidazopyridine.
The molecule <smiles>COC1=CC(=CC2=C1OC(C2CO)C3=CC(=C(C=C3)O)OC)/C=C/CO</smiles> is a guaiacyl lignin obtained by cyclodimerisation of coniferol. It has a role as a plant metabolite and an anti-inflammatory agent. It is a member of 1-benzofurans, a primary alcohol, a guaiacyl lignin and a member of guaiacols. It derives from a coniferol.
The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OC</smiles> is A fatty acid methyl ester resulting from the formal condensation of the carboxy group of oleic acid with methanol. Its functional parent is oleic acid. It is also related to or classified as fatty acid methyl ester .
The molecule <smiles>O1C(CC(=O)C2=C1C=C(O)C(O)=C2O)C=3C=C(OC)C=C(O)C3</smiles> is 5,6,7-trihydroxy-2-(3-hydroxy-5-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>NC(=O)CNCCS(O)(=O)=O</smiles> is A Good's buffer substance, pKa = 6.9 at 20 degreeC. It is also related to or classified as amino sulfonic acid, ACES.
The molecule <smiles>C1=CN(C(=O)N=C1N)C[C@@H](CO)OCP(=O)(O)[O-]</smiles> is a organophosphonate oxoanion obtained by removal of a proton from the phosphonate group of cidofovir. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a member of cidofovir anhydrous. It is a conjugate acid of a cidofovir(2-).
The molecule <smiles>[H][N+]([H])(CCS([O-])(=O)=O)C(CO)(CO)CO</smiles> is the zwitterionic form of TES buffer. It is also related to or classified as TES.
The molecule <smiles>C1[C@@H]([C@@H]2[C@H](O1)[C@@H](CO2)O[N+](=O)[O-])O</smiles> is a nitrate ester and a glucitol derivative. It has a role as a nitric oxide donor and a vasodilator agent.
The molecule <smiles>O=C1O[C@@H](CC(=O)N(O)CCCC[C@@H](NC(=O)CCC(=O)O)C(=O)O[C@@H](CC(=O)N(O)CCCC[C@H](C(O[C@@H](CC(N(CCCC[C@H]1NC(=O)CCC(=O)O)O)=O)C)=O)NC(=O)CCC(=O)O)C)C</smiles> is Thalabetaosamide. Its functional parent is pentacarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>O(C1=C(O)C=C(CC(O)=O)C(O)=C1)C</smiles> is 2-(2,5-dihydroxy-4-methoxyphenyl)acetic acid.  It is also related to or classified as phenols . It is also related to or classified as phenylacetic acids.
The molecule <smiles>C([C@@H]([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)N)O)C(=O)C(=O)[O-]</smiles> is a member of the class of neuraminates obtained by deprotonation of the carboxy group of keto-neuraminic acid. It is a conjugate base of a keto-neuraminic acid.
The molecule <smiles>C[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2[C@H](O[C@H](C(O)=O)[C@@](C)(O)[C@@H]2OC(N)=O)OP(O)(=O)OC[C@@H](OC\C=C(/C)CC\C=C\C(C)(C)CCC(=C)C\C=C(/C)CCC=C(C)C)C(O)=O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C(=O)NC1=C(O)CCC1=O</smiles> is A glycophospholipid antibiotic compound with the lipid portion conjugated to a pentasaccharide fraction via a phosphate linkage. It has the role of antimicrobial agent. It is also related to or classified as glycophospholipid .
The molecule <smiles>C1CCCCC1</smiles> is an alicyclic hydrocarbon comprising a ring of six carbon atoms; the cyclic form of hexane, used as a raw material in the manufacture of nylon. It has the role of non-polar solvent.  It is also related to or classified as cycloalkane . It is also related to or classified as volatile organic compound.
The molecule <smiles>C/C=C(/CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H]([C@H]4C=O)O)C)C)\\C(C)C</smiles> is a 3beta-sterol that is (24Z)-stigmasta-7,24(28)-diene which is substituted at the 3beta and 4alpha positions by hydroxy and formyl groups, respectively. It is a member of phytosterols, a 3beta-sterol, a Delta(7)-sterol and a 4alpha-formyl steroid. It derives from a 4alpha-formyl-ergosta-7,24(28)-dien-3beta-ol and a 4alpha-hydroxymethyl-stigmasta-7,24(24(1))-dien-3beta-ol.
The molecule <smiles>CC(C)CCCCCCCCC\C=C\[C@@H](O)[C@@H](N)CO</smiles> is A sphingoid that is hexadecasphing-4-enine substituted at position 15 by a methyl group.  It is also related to or classified as sphingoid . It is also related to or classified as aminodiol.
The molecule <smiles>C1=CC=C(C(=C1)C2=CC=CC=C2C(=O)[O-])C(=O)[O-]</smiles> is a dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of diphenic acid. It is a conjugate base of a diphenate(1-).
The molecule <smiles>O[C@@H]1C[C@H]2[C@]([C@@H]3C([C@H]4[C@](/C(=C/CCC(=C)C(C)C)/CC4)(C)CC3)=CC2)(CO)CC1</smiles> is Abscisterol B. It has the role of androgen. It is also related to or classified as 3-hydroxy steroid.
The molecule <smiles>C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC(=NN3C)C)O[C@H]1CN(C)C(=O)NC4CCCCC4)[C@H](C)CO</smiles> is N-[(2R,3R)-2-[[[(cyclohexylamino)-oxomethyl]-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2,5-dimethyl-3-pyrazolecarboxamide. It is also related to or classified as heteroarene . It is also related to or classified as aromatic amide.
The molecule <smiles>C[NH+](C)CCOP([O-])([O-])=O</smiles> is conjugate base of N,N-dimethylethanolamine phosphate. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>O=C(O)C1=C(O)C=CC=C1/C=C/C=C/[C@H](C(=O)/C(=C/C2OC2C)/C)[C@@H](OC)C</smiles> is Gibbestatin B. Its functional parent is salicylic acid. It is also related to or classified as hydroxybenzoic acid.
The molecule <smiles>C#[C-].[Na+]</smiles> is the salt formed from the acetylide monoanion and a single sodium cation. It is an acetylide and an organic sodium salt. It contains a dicarbide(1-).
The molecule <smiles>O[As](O)O</smiles> is an arsenic oxoacid consisting of three hydroxy groups attached to a central arsenic atom. It is a conjugate acid of arsenite(1-). It is also related to or classified as arsenic oxoacid.
The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])O[C@@H]4[C@H](O[C@H]([C@@H]4O)N5C=NC6=C(N=CN=C65)N)COP(=O)([O-])[O-])O)O)N</smiles> is an organophosphate oxoanion obtained by deprotonation of the phospohate OH groups of pApA. Major microspecies at pH 7.3. It is a conjugate base of a pApA.
The molecule <smiles>O=C1C(OC)=CC(=O)C(=C1C)CC2=C(O)C(OC)=C(O)C(=C2)OC</smiles> is Salmoquinone. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>N1C(N2[C@@]3([C@]([C@@H]1CO)(NC(N3)=N)[H])C(CC2)(O)O)=N</smiles> is A pyrrolopurine that is 2,6-diiminodecahydropyrrolo[1,2-c]purine carrying an additional hydroxymethyl substituent at position 4 as well as two hydroxy substituents at position 10. A toxin that is isolated from marine dinoflagellates and cyanobacteria and is known to cause paralytic shellfish poisoning. It has the role of toxin. It has the role of xenobiotic. It has the role of neurotoxin. It has the role of marine metabolite. It has the role of bacterial metabolite. It is also related to or classified as primary alcohol . It is also related to or classified as paralytic shellfish toxin .  It is also related to or classified as alkaloid .  It is also related to or classified as ketone hydrate . It is also related to or classified as pyrrolopurine, guanidines.
The molecule <smiles>OP(O)(O)=O.C[C@@H](COc1ccccc1Cc1ccccc1)N1CCCCC1</smiles> is an organoammonium phosphate resulting from the formal reaction of equimolar amounts of (S)-benproperine and phosphoric acid. It is also related to or classified as organoammonium phosphate.
The molecule <smiles>C[C@@H]([NH3+])C(=O)N[C@H](C)C([O-])=O</smiles> is A dipeptide zwitterion that is the zwitterionic form of D-alanyl-D-alanine arising from migration of a proton from the OH of the carboxy terminus to the amino terminus. It has the role of Escherichia coli metabolite. It is also related to or classified as dipeptide zwitterion .