mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>ClC=1C(=C(N2CCSCC2)C=CC1)C#N</smiles> is 2-chloro-6-(1,4-thiazinan-4-yl)benzonitrile. It is also related to or classified as organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>CCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is an (R)-3-hydroxyacyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (R)-3-hydroxyoctanoyl-CoA. It is also related to or classified as (R)-3-hydroxyacyl-CoA(4-) . It is also related to or classified as 3-hydroxyoctanoyl-CoA(4-) .
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)OC2=CC3=CC=CC=C3C=C2)O)O)O</smiles> is a beta-L-fucoside that is beta-L-fucopyranose in which the anomeric hydroxy hydrogen is replaced by a 2-naphthyl group. It has a role as a chromogenic compound. It is a beta-L-fucoside and a member of naphthalenes. It derives from a 2-naphthol.
The molecule <smiles>CNC(=O)Oc1cc(C)cc(C)c1C</smiles> is A carbamate ester that consists of 2,3,5-trimethylphenol carrying an O-(N-methylcarbamoyl) group. One of two constituents of trimethacarb. It has the role of insecticide. It has the role of agrochemical. Its functional parent is 2,3,5-trimethylphenol. It is also related to or classified as carbamate ester.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C)CCC(F)(F)F</smiles> is 1-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-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>OC[C@@H](O)[C@@H](\C=C\c1ccc(O)cc1)c1ccc(O)c(O)c1</smiles> is A norlignan that is a derivative of agatharesinol in which  the aromatic ring B has an additional hydroxy substituent ortho to the one present in the parent compound. It has the role of metabolite. Its functional parent is agatharesinol. It is also related to or classified as norlignan.
The molecule <smiles>O=C/1N[C@H](C(=O)N\C1=C/C=2C3=C(C(=CC=C3)C/C=C(\CO)/C)NC2C(C=C)(C)C)C</smiles> is Variecolorin M. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CC1=CC[C@]2(C)CCCC(C)(C)[C@@]22C[C@@H]12</smiles> is A thujopsene that has (S,S,S)-configuration. It has the role of plant metabolite. It is also related to or classified as thujopsene.
The molecule <smiles>OC1O[C@H](CS(O)(=O)=O)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A carbohydrate sulfonate that is D-quinovose (6-deoxy-D-glucose) in which one of the methyl hydrogens at position 6 is replaced by a sulfo group. It has the role of metabolite. Its functional parent is D-quinovose. It is a conjugate acid of 6-sulfo-D-quinovose(1-). It is also related to or classified as carbohydrate sulfonate.
The molecule <smiles>CN1CCC(=C2C3=CC=CC=C3C=CC4=CC=CC=C42)CC1.CN1CCC(=C2C3=CC=CC=C3C=CC4=CC=CC=C42)CC1.O.O.O.Cl.Cl</smiles> is the sesquihydrate of cyproheptadine hydrochloride. Note that the drug named cyproheptadine hydrochloride generally refers to cyproheptadine hydrochloride sesquihydrate. A sedating antihistamine with antimuscarinic and calcium-channel blocking actions, it is used for the relief of allergic conditions including rhinitis, conjunctivitis due to inhalant allergens and foods, urticaria and angioedema, and in pruritic skin disorders. Unlike other antihistamines, it is also a seratonin receptor antagonist, making it useful in conditions such as vascular headache and anorexia. It has a role as a serotonergic antagonist, an antipruritic drug, an anti-allergic agent, a gastrointestinal drug and a H1-receptor antagonist. It contains a cyproheptadine hydrochloride (anhydrous).
The molecule <smiles>OC(=O)c1cc(Cl)c(O)c(Cl)c1</smiles> is A derivative of p-salicylic acid with chloro- substituents at C-3 and C-5 of the benzene ring. Its functional parent is benzoic acid. Its functional parent is 4-hydroxybenzoic acid. It is a conjugate acid of 3,5-dichloro-4-hydroxybenzoate. It is also related to or classified as dichlorobenzene . It is also related to or classified as monohydroxybenzoic acid.
The molecule <smiles>ClOCl(=O)(=O)=O</smiles> is A chlorine oxide that is the chloro derivative of perchloric acid. Its functional parent is perchloric acid. It is also related to or classified as chlorine oxide.
The molecule <smiles>C1=C2CC[N+]3(CC4=C(C[C@]3(C2=C(C=5OCOC15)O)[H])C=CC(=C4OC)OC)C</smiles> is A quaternary ammonium ion that is (S)-N-methylcanadine in which the hydrogen at position 14 is substituted by a hydroxy group. It has the role of plant metabolite. Its functional parent is (S)-N-methylcanadine. It is also related to or classified as alkaloid .  It is also related to or classified as quaternary ammonium ion . It is also related to or classified as organic hydroxy compound, organic heteropentacyclic compound, cyclic acetal.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CN(C=N3)C</smiles> is N-[[(3R,9S,10S)-16-(dimethylamino)-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-9-yl]methyl]-N,1-dimethyl-4-imidazolesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C(CCCCCCCCCCCCCCCCCCCCCCCC)O)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> is A hydroxy fatty-acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxyhexacosanoic acid. Its functional parent is 2-hydroxyhexacosanoic acid. It is a conjugate acid of 2-hydroxyhexacosanoyl-CoA(4-). It is also related to or classified as hydroxy fatty acyl-CoA, very long-chain fatty acyl-CoA.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O)O</smiles> is a linear amino trisaccharide consisting of two adjacent alpha-L-rhamnose residues (one at the reducing end) and a single N-acetyl beta-D-glucosaminyl residue joined to each other via (1->3)-linkages.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)[C@H](C)CO)C)CN(C)C</smiles> is 4-chloro-N-[(3R,9R,10S)-9-[(dimethylamino)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]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CNC(=O)Oc1cc(C)c(C)c(C)c1</smiles> is A carbamate ester that consists of 3,4,5-trimethylphenol carrying an O-(N-methylcarbamoyl) group. One of two constituents of trimethacarb. It has the role of insecticide. It has the role of agrochemical. Its functional parent is 3,4,5-trimethylphenol. It is also related to or classified as carbamate ester.
The molecule <smiles>O=C(N(C1=CC=C(F)C=C1)C2CCN(CCC=3C=CC=CC3)CC2)C(C)C</smiles> is A monocarboxylic acid amide resulting from the formal condensation of the aryl amino group of N-(4-fluorophenyl)-1-(2-phenylethyl)piperidin-4-amine with 2-methylpropanoic acid. It is a synthetic analogue of fentanyl. It has the role of opioid analgesic. It has the role of mu-opioid receptor agonist.  It is also related to or classified as monocarboxylic acid amide .  It is also related to or classified as monofluorobenzenes . It is also related to or classified as piperidines, tertiary amino compound.
The molecule <smiles>O=C1C2=C(O)C=3C(=CC(OC)=C(C3C)C(=O)O)C=C2C(=O)[C@@]4([C@@]1(OC)C(=O)C=C(OC)[C@H]4O)O</smiles> is 13-de-O-methyltetracenomycin X. It is also related to or classified as quinone . It is also related to or classified as tetracenes.
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/COP(=O)([O-])OP(=O)([O-])O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is dianion of alpha-D-galactosyl undecaprenyl diphosphate arising from deprotonation of both free diphosphate OH groups. It is an organophosphate oxoanion and a polyprenyl glycosyl phosphate. It is a conjugate base of an alpha-D-galactosyl undecaprenyl diphosphate.
The molecule <smiles>COC1=CC=C(C=C1)C2C3=C(C4=CC=CC=C4C=C3)OC5=C2C(=N)N(C=N5)CCCO</smiles> is LSM-22738. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>N[C@@H](Cc1ccc(O)c(Br)c1)C(O)=O</smiles> is A  bromoamino acid comprising an L-tyrosine core with a bromo- substituent ortho to the hydroxy group on the benzene ring. It is also related to or classified as bromoamino acid, L-tyrosine derivative, bromobenzenes, non-proteinogenic L-alpha-amino acid.
The molecule <smiles>O=C(N1CCN(CC1)CC2=CC=CC=C2)C3=C(NCCC(C)C)N=CC=C3</smiles> is NSI-189. It is also related to or classified as pyridinemonocarboxylic acid, aromatic carboxylic acid.
The molecule <smiles>[H][C@@]12C[C@]3([H])\C(C)=C\CC\C(C)=C\CCC(=C)[C@@]3([H])C[C@@]1(C)CC[C@@H]2C(C)C</smiles> is A sesterterpene with formula C25H40 that is produced by a sesterterpene synthase gene from the plant Arabidopsis thaliana. It has the role of plant metabolite. It is also related to or classified as sesterterpene . It is also related to or classified as polycyclic olefin, carbotricyclic compound.
The molecule <smiles>CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@H](OC1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O)C([O-])=O</smiles> is A nucleotide-sugar oxoanion obtained by deprotonation of the carboxy and diphosphate OH groups of UDP-N-acetyl-D-mannosaminouronic acid. It is also related to or classified as nucleotide-sugar oxoanion.
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)O[C@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](OC([C@@H]([C@H]4O)O)O)CO)CO)CO)O)O)O)O)O</smiles> is a linear tetrasaccharide comprising three successive D-galactosyl residues and a D-glucosyl residue at the reducing end joined by sequential alpha-(1->3)-, alpha-(1->4)- and beta-(1->4)-linkages.
The molecule <smiles>[Cl-].CN(C)c1ccc2c(-c3ccc(SC#N)cc3C(O)=O)c3ccc(cc3[o+]c2c1)N(C)C</smiles> is tetramethylrhodamine thiocyanate. It has the role of fluorochrome. Its functional parent is rhodamine 110. It is also related to or classified as organic chloride salt.
The molecule <smiles>C[c-]1c(=O)[nH]c(=O)[nH]c1=O</smiles> is conjugate base of 5-methylbarbituric acid. It is also related to or classified as organic anion.
The molecule <smiles>S1C(N2CCC(CC2)C(OCC)=O)=C([N+]([O-])=O)C=C1</smiles> is ethyl 1-(3-nitro-2-thienyl)piperidine-4-carboxylate.  It is also related to or classified as carboxylic acid . It is also related to or classified as piperidines.
The molecule <smiles>C1CCC2=C(C1)N=C(S2)NC(=O)C3=CC4=NC(CC(N4N3)C(F)(F)F)C5CC5</smiles> is 5-cyclopropyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-7-(trifluoromethyl)-1,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>N(CCCCCN)C(=O)C</smiles> is an N-substituted cadaverine that is cadaverine in which one of the amino groups has been converted to the corresponding acetamide. It has the role of human metabolite. Its functional parent is cadaverine. It is also related to or classified as secondary carboxamide . It is also related to or classified as acetamides, N-substituted cadaverine, primary amino compound.
The molecule <smiles>CC(C)C</smiles> is an alkane that is propane substituted by a methyl group at position 2. It has a role as a food propellant and a refrigerant. It is an alkane and a gas molecular entity.
The molecule <smiles>C[C@@H](O)[C@@H]([NH3+])C([O-])=O</smiles> is A D-alpha-amino acid zwitterion that is D-allothreonine in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3. It is also related to or classified as D-alpha-amino acid zwitterion .
The molecule <smiles>C=1C(=C(C=C2C1CCN3C[C@@H]([C@@](C[C@@]23[H])([H])C[C@@]4([H])NCCC=5C4=CC(=C(C5)OC)OC)CC)OC)OC.Cl.Cl</smiles> is the dihydrochloride salt of emetine. It has the role of emetic. It has the role of anticoronaviral agent. It has the role of antiviral agent. It has the role of antineoplastic agent. It has the role of antiprotozoal drug. It has the role of antimalarial. It has the role of protein synthesis inhibitor. It has the role of autophagy inhibitor. It is also related to or classified as hydrochloride.
The molecule <smiles>CC(CCCN(CC)CC)NC1=NC(=CC(NC2=CC=3C(=NC(=CC3N)C)C=C2)=N1)C.Cl.Cl.Cl</smiles> is A hydrochloride resulting from the formal reaction of NSC 23766 with 3 mol eq. of hydrogen chloride. An inhibitor of the signalling G-protein known as RAC1 (Ras-related C3 botulinum toxin substrate 1). It has the role of EC 3.6.5.2 (small monomeric GTPase) inhibitor. It has the role of antiviral agent. It has the role of muscarinic antagonist. It has the role of apoptosis inducer. It is also related to or classified as hydrochloride.
The molecule <smiles>[H][C@@]12CC[C@]34CC(CC[C@]3([H])[C@@]1(C)CCCC2(C)C)[C@](C)(O)C4</smiles> is A kaurane diterpenoid compound having a 16alpha-hydroxy substituent. It is also related to or classified as pimaradiene, kaurane diterpenoid.
The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)[C@H](O)[C@H]3O[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]2NC(C)=O)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A branched amino heptasaccharide consisting of three sialyl residues, two galactose residues, one N-acetylglucosamine and a glucose residue at the reducing end. It is also related to or classified as glucosamine oligosaccharide, amino heptasaccharide.
The molecule <smiles>C(CC[NH3+])CC[NH3+]</smiles> is an alkane-alpha,omega-diammonium(2+) ion that is the doubly-charged ammonium ion, arising from protonation of both nitrogens of cadaverine. The major species at pH 7.3. It has the role of plant metabolite. It is a conjugate acid of cadaverine. It is also related to or classified as alkane-alpha,omega-diammonium(2+).
The molecule <smiles>O=C(O)C[C@H]1O[C@@H](/C=C/[C@@H]2[C@@H](/C=C/[C@H](/C=C(/[C@@H]3O[C@@H](C(C)=CC3)CC)\C)C)[C@H]2C)[C@H](O)[C@H](C1)NC</smiles> is Ambruticin VS-4. Its functional parent is delta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CCOC1=C(C=CC(=C1)N2CCC(CC2)O)NC3=NC=C4C(=N3)N(C5=CC=CC=C5C(=O)N4C)C</smiles> is a dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one carrying at C-2 on the pyrimidine ring a [2-ethoxy-4-(4-hydroxypiperidin-1-yl)phenyl]amino substituent. It is an inhibitor of the BMK1 kinase pathway. It has a role as a protein kinase inhibitor.
The molecule <smiles>OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]3CO)[C@@H](O)[C@H]2O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A branched tetrasaccharide consisting of beta-D-glucosyl, beta-D-mannosyl and beta-D-glucosyl residues linked sequentially (1->4), to the mannosyl residue of which has also linked (1->3) to it an alpha-D-glucuronosyl residue. It has the role of antigen. It is also related to or classified as tetrasaccharide .
The molecule <smiles>Oc1c(Cl)cc(cc1Cl)-c1cc(Cl)c(O)c(Cl)c1</smiles> is A member of the class of  hydroxybiphenyls formed formally by chlorination of biphenyl-4,4'-diol at C-3, -3', -5 and -5'. Its functional parent is biphenyl-4,4'-diol. Its functional parent is 3,3',5,5'-tetrachlorobiphenyl. It is also related to or classified as dichlorobenzene . It is also related to or classified as hydroxybiphenyls .
The molecule <smiles>P(O)(OC[C@H](C(=O)NC=1C=C(CCCCCCCC)C=CC1)N)(=O)O</smiles> is A secondary carboxamide resulting from the formal condensation of the carboxy group of O-phospho-D-serine with the amino group of m-octylaniline. An analogue of sphingosine-1-phosphate (S1P), it is a potent antagonist for both S1P1 and S1P3 receptors. It can inhibit S1P-induced migration of thyroid cancer cells, ovarian cancer cells, and neural stem cells. It has the role of sphingosine-1-phosphate receptor 3 antagonist. It has the role of sphingosine-1-phosphate receptor 1 antagonist. Its functional parent is O-phospho-D-serine. It is also related to or classified as secondary carboxamide . It is also related to or classified as organic phosphate, phosphoric ester, aromatic amide, D-serine derivative.
The molecule <smiles>OC(=O)C(\O)=C/C=C</smiles> is the cis-isomer of 2-hydroxypenta-2,4-dienoic acid. It is a conjugate acid of (2E)-2-hydroxypenta-2,4-dienoate. It is also related to or classified as 2-hydroxypenta-2,4-dienoic acid .
The molecule <smiles>C1(C2C(C(CCC12)(C=C)C)C(=C)C)(C)C</smiles> is a bicycloelemene. It is also related to or classified as sesquiterpene . It is also related to or classified as carbobicyclic compound.
The molecule <smiles>C[C@H]1[C@H]([C@@H](O[C@H]1C2=CC=C(C=C2)O)C3=CC(=C(C=C3)O)O)C</smiles> is an antiviral lignan isolated from Larrea tridentata, which consists of a 3,4-dimethyltetrahydrofuran skeleton substituted by a dihydroxybenzyl and hydroxyphenyl groups at position 2 and 5 respectively (the 2R,3S,4R,5R stereoisomer). It has a role as a plant metabolite. It is a lignan and a member of oxolanes.
The molecule <smiles>CCOC(=O)C1C(=NC(=CC2=CC=C(O2)CNC(=O)C(=O)OCC)C1=O)C</smiles> is LSM-22729. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>ClC1=CC=C(N=C(C(=O)C(C)(C)C)NNC2=CC=C(Cl)C=C2)C=C1</smiles> is an imidohydrazide resulting from the formal condensation of the hydrazide carbonyl group of N'-(p-chlorophenyl)-3,3-dimethyl-2-oxobutanehydrazide with the amino group of p-chloroaniline. A potent and selective antagonist of sphingosine-1-phosphate receptor 3 (S1PR3). It has the role of sphingosine-1-phosphate receptor 3 antagonist. It is also related to or classified as imidohydrazide . It is also related to or classified as monochlorobenzenes.
The molecule <smiles>OC[C@H]1O[C@@H](O[C@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](CO)O[C@@H](O[C@H]4[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A galactotetraose composed of four beta-D-galactose units joined by (1->4)-linkages. It is also related to or classified as galacotetraose.
The molecule <smiles>CC(C)=CCC[C@@]1(C)Oc2ccc3C(=O)C(=C(O)C(=O)c3c2C=C1)C1=C(C(=O)c2c(ccc3O[C@](C)(CCC=C(C)C)C=Cc23)C1=O)C1=C(O)C(=O)c2c(ccc3O[C@](C)(CCC=C(C)C)C=Cc23)C1=O</smiles> is Conocurvone. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CC1=CC2=CC3=CC(=CC(=C3C(=C2C(=O)O1)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)O)O)O)O)OC</smiles> is an organic heterotricyclic compound that is 9,10-dihydroxy-7-methoxy-3-methyl-1H-benzo[g]isochromen-1-one attached to a tetrasaccharide residue at position 9 via a glycosidic linkage. Isolated from Cassia obtusifolia, it exhibits anti-allergic activity. It has a role as a metabolite and a histamine antagonist. It is a member of isochromenes, a member of phenols, an aromatic ether, an organic heterotricyclic compound, a delta-lactone and a tetrasaccharide derivative.
The molecule <smiles>NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=CN=C2N</smiles> is an organic cation resulting from the deprotonation of the phosphate group and protonation of the alpha-amino and imine nitrogens of the L-arginine moiety of L-arginyl-AMP; Major species at pH 7.3. It is a conjugate acid of L-arginyl-AMP. It is also related to or classified as organic cation.
The molecule <smiles>NCCCCCO[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@@H]2O)[C@H](O)[C@H]1O</smiles> is an alpha-D-glucoside that is the 5-aminopentyl glycoside of a branched tetrasaccharide consisting of beta-D-glucosyl, beta-D-mannosyl and beta-D-glucosyl residues linked sequentially (1->4), to the mannosyl residue of which has also linked (1->3) to it an alpha-D-glucuronosyl residue. The 5-aminopentyl group at the reducing end is a spacer to enable further conjugation to a carrier protein for immunological studies. Its functional parent is beta-D-Glcp-(1->4)-[alpha-D-GlcpA-(1->3)]-beta-D-Manp-(1->4)-alpha-D-Glcp. It is also related to or classified as alpha-D-glucoside . It is also related to or classified as tetrasaccharide derivative.
The molecule <smiles>[C@H]1(C2=C(C[C@@]3([C@@]1(C(OC3)=O)[H])[H])C=C4OCOC4=C2)C5=CC(=C(C(=C5)OC)O)OC</smiles> is A member of the class of furonaphthodioxoles that is (5R,5aR,8aR)-5,8,8a,9-tetrahydro-2H-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(5aH)-one substituted at position 5 by a 4-hydroxy-3,5-dimethoxyphenyl group. It has the role of antioxidant. It has the role of antineoplastic agent. It has the role of immunosuppressive agent. It has the role of plant metabolite. It is also related to or classified as lignan . It is also related to or classified as phenols . It is also related to or classified as gamma-lactone . It is also related to or classified as furonaphthodioxole . It is also related to or classified as methoxybenzenes.
The molecule <smiles>C1(=NC(=C(S1)CCOP(OP(OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC=4C3=NC=NC4N)O)O)(=O)[O-])(=O)[O-])C)C([O-])=O</smiles> is A organophosphate oxoanion obtained by deprotonation of the carboxy and phosphate groups of ADP-5-ethyl-4-methylthiazole-2-carboxylic acid; major species at pH 7.3. Its functional parent is ADP(3-). It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C1=CC(=CC=C1C(=O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O)O</smiles> is an acyclic mixed acid anhydride that results from the formal condensation of the phosphoryl group of AMP with the carboxyl group of 4-hydroxybenzoic acid. It is a purine ribonucleoside 5'-monophosphate and an acyclic mixed acid anhydride. It derives from a 4-hydroxybenzoic acid and an adenosine 5'-monophosphate. It is a conjugate acid of a 4-hydroxybenzoyl-AMP(1-).
The molecule <smiles>Nc1c([nH+]cn1[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O)C([O-])=O</smiles> is an organophosphate oxoanion that is the major structure at pH 7.3 of 5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxylic acid. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C(CCCCCCCC)CCCOCC(O)CO</smiles> is an alkylglycerol that is glycerol in which the hydrogen of one of the primary hydroxy groups has been replaced by a dodecyl group. Its functional parent is dodecan-1-ol. It is also related to or classified as glycol . It is also related to or classified as alkylglycerol.
The molecule <smiles>CCOCCc1ccc(OCCNc2ncnc(CC)c2Cl)c(C)c1C</smiles> is pyrimidifen. It has the role of mitochondrial NADH:ubiquinone reductase inhibitor. It is also related to or classified as pyrimidinamine insecticide, pyrimidinamine acaricide, aminopyrimidine.
The molecule <smiles>COc1ccc(C(O)=O)c(NC(=O)c2ccccc2)c1</smiles> is A member of the class of benzamides that results from the formal condensation of  benzoic acid with the amino group of 4-methoxyanthranilic acid. Its functional parent is anthranilic acid. It is a conjugate acid of N-benzoyl-4-methoxyanthranilate. It is also related to or classified as benzamides, benzoic acids, monocarboxylic acid.