The molecule <smiles>CCCCCCCCCO</smiles> <smiles>CCCCCCCCCO</smiles> is A nonanol that is nonane substituted by a hydroxy group at position 1. It has been isolated as a component of volatile oils from plants like Hordeum vulgare. It has the role of volatile oil component . It has the role of flavouring agent . It has the role of antifungal agent . It has the role of plant metabolite . It is also related to or classified as primary alcohol  . It is also related to or classified as nonanol .


The molecule <smiles>CCCCCCCC\C=C/C\C=C/CCCCCCC([O-])=O</smiles> <smiles>CCCCCCCC\C=C/C\C=C/CCCCCCC([O-])=O</smiles> is an icosadienoate obtained by deprotonation of the carboxy group of (8Z,11Z)-icosadienoic acid; major species at pH 7.3. It is also related to or classified as icosadienoate  .


The molecule <smiles>CC(=NNC(=O)C1=CC=NC=C1)CN2N=C(N=N2)[N+](=O)[O-]</smiles> <smiles>CC(=NNC(=O)C1=CC=NC=C1)CN2N=C(N=N2)[N+](=O)[O-]</smiles> is N-[1-(5-nitro-2-tetrazolyl)propan-2-ylideneamino]-4-pyridinecarboxamide. It is also related to or classified as pyridinemonocarboxylic acid , aromatic carboxylic acid .


The molecule <smiles>CC(C)=CCc1c(O)cc(O)c2C(=O)C[C@H](Oc12)c1ccccc1</smiles> <smiles>CC(C)=CCc1c(O)cc(O)c2C(=O)C[C@H](Oc12)c1ccccc1</smiles> is A dihydroxyflavanone that is pinocembrin substituted by a prenyl group at position 8. It has the role of plant metabolite . Its functional parent is pinocembrin . It is also related to or classified as (2S)-flavan-4-one  . It is also related to or classified as dihydroxyflavanone .


The molecule <smiles>O[C@@H]1[C@@H](COP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> <smiles>O[C@@H]1[C@@H](COP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> is UDP. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It is a conjugate acid of UDP(3-) . It is also related to or classified as uridine 5'-phosphate , pyrimidine ribonucleoside 5'-diphosphate .


The molecule <smiles>Oc1c(Cl)cc(cc1Cl)C([O-])=O</smiles> <smiles>Oc1c(Cl)cc(cc1Cl)C([O-])=O</smiles> is the conjugate base of 3,5-dichlorohydroxybenzoic acid. Comprising a 3,5-dihydroxybenzoic acid core with the carboxylic acid proton missing, giving a charge of -1. Its functional parent is benzoate . It is also related to or classified as monohydroxybenzoate .


The molecule <smiles>C1CSC2=NC(CN21)C3=CC=CC=C3</smiles> is an imidazothiazole that is imidazo[2,1-b][1,3]thiazole in which the double bonds at the 2-3 and 5-6 positions have been reduced to single bonds and in which one of the hydrogens at position 6 is replaced by a phenyl group. It has a role as a xenobiotic and an environmental contaminant.


The molecule <smiles>CCOP(=S)(OCC)OC(Cl)C(Cl)(Cl)Cl</smiles> <smiles>CCOP(=S)(OCC)OC(Cl)C(Cl)(Cl)Cl</smiles> is chlorethoxyfos. It has the role of agrochemical . It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . It is also related to or classified as organochlorine insecticide , organothiophosphate insecticide , organic thiophosphate .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(O)CC([O-])=O</smiles> <smiles>CCCCCCCCCCCCCCCCCC(O)CC([O-])=O</smiles> is A hydroxy fatty acid anion that is the conjugate base of 3-hydroxyicosanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is icosanoate .  It is also related to or classified as 3-hydroxy fatty acid anion  . It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as hydroxy fatty acid anion 20:0 .


The molecule <smiles>[H][C@@]12[C@H](CC[C@@]1(C)CC[C@]1(C)C[C@]3([H])C[C@@](C)(CC[C@@H]3C)C\C=C2/1)C(C)=C</smiles> <smiles>[H][C@@]12[C@H](CC[C@@]1(C)CC[C@]1(C)C[C@]3([H])C[C@@](C)(CC[C@@H]3C)C\C=C2/1)C(C)=C</smiles> is A sesterterpene with formula C25H40 that is produced by a terpene synthase gene from Emericella variecolor NBRC 32302 which is heterologously expressed in Aspergillus oryzae NSAR1. It has the role of Aspergillus metabolite . It is also related to or classified as sesterterpene  . It is also related to or classified as polycyclic olefin .


The molecule <smiles>CC1=CC(=C(C(=C1)C2(CCCCC2)C)O)CN(C)C</smiles> <smiles>CC1=CC(=C(C(=C1)C2(CCCCC2)C)O)CN(C)C</smiles> is 2-[(dimethylamino)methyl]-4-methyl-6-(1-methylcyclohexyl)phenol.  It is also related to or classified as alkylbenzene  . It is also related to or classified as ring assembly .


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)OC[C@@H]3[C@H]([C@@H]([C@@H](C(O3)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)CO)O)O)O)O)O</smiles> is a mannotetraose that that is alpha-D-mannopyranosyl-(1->3)-alpha-D-mannopyranosyl-(1->6)-D-mannopyranose joined in sequence by (1->3)-glycosidic bonds and in which the hydroxy group at position 3 of the D-mannopyranose group bat the reducing end has been glycosylated at position 3 by an alpha-D-mannopyranosyl group.


The molecule <smiles>C1=CC(=CC(=C1)C(F)(F)F)C2=CC=C(O2)C=C3C(=O)OC(=N3)C4=CC=CO4</smiles> <smiles>C1=CC(=CC(=C1)C(F)(F)F)C2=CC=C(O2)C=C3C(=O)OC(=N3)C4=CC=CO4</smiles> is 2-(2-furanyl)-4-[[5-[3-(trifluoromethyl)phenyl]-2-furanyl]methylidene]-5-oxazolone. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>ClC=1C(=C(N2CCSCC2)C=CC1)C#N</smiles> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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 .


The molecule <smiles>C[N+]1(C)CCC[C@H]1C([O-])=O</smiles> <smiles>C[N+]1(C)CCC[C@H]1C([O-])=O</smiles> is an amino acid betaine that is L-proline zwitterion in which both of the hydrogens attached to the nitrogen are replaced by methyl groups. It has the role of plant metabolite . It has the role of food component . It has the role of human blood serum metabolite . Its functional parent is L-prolinium .  It is also related to or classified as alkaloid  . It is also related to or classified as N-methyl-L-alpha-amino acid , amino-acid betaine .


The molecule <smiles>C1=CC=C(C(=C1)C(=O)O)N=NC2=CC=C(C=C2)O</smiles> is an azo compound that is azobenzene in which one phenyl group is substituted at position 4 by a hydroxy group, while the other phenyl group is substituted at position 2 by a carboxy group. It is used as a matrix in matrix-assisted laser desorption/ionization (MALDI) mass spectrometry. It has a role as a MALDI matrix material. It is an azo compound, a member of phenols and a monocarboxylic acid. It derives from an azobenzene.


The molecule <smiles>CCOP(=S)(OCC)SCCl</smiles> <smiles>CCOP(=S)(OCC)SCCl</smiles> is chlormephos. It has the role of agrochemical . It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . It is also related to or classified as organochlorine insecticide , organothiophosphate insecticide , organic thiophosphate .


The molecule <smiles>CC1=CC2=C(C=C1C)N(C=N2)C3=C4C(=CSC4=NC=N3)C5=CC=CC=C5</smiles> <smiles>CC1=CC2=C(C=C1C)N(C=N2)C3=C4C(=CSC4=NC=N3)C5=CC=CC=C5</smiles> is 4-(5,6-dimethyl-1-benzimidazolyl)-5-phenylthieno[2,3-d]pyrimidine. It is also related to or classified as thienopyrimidine  . It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>CCOC(=O)C1=NN(C=C1O)C2=CC=C(C=C2)F</smiles> <smiles>CCOC(=O)C1=NN(C=C1O)C2=CC=C(C=C2)F</smiles> is 1-(4-fluorophenyl)-4-hydroxy-3-pyrazolecarboxylic acid ethyl ester. It is also related to or classified as pyrazoles , ring assembly .


The molecule <smiles>N1(C2=C(C(=NC=N2)N)N=C1)[C@@H]3O[C@H](COP([O-])(OC(C4=CC=C(C(O)=C4)O)=O)=O)[C@H]([C@H]3O)O</smiles> <smiles>N1(C2=C(C(=NC=N2)N)N=C1)[C@@H]3O[C@H](COP([O-])(OC(C4=CC=C(C(O)=C4)O)=O)=O)[C@H]([C@H]3O)O</smiles> is 3,4-dihydroxybenzoyl-AMP(1-). Its functional parent is adenosine 5'-monophosphate . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C[C@@H]1CC(C)(C)C2=CC=CC(NC(=O)C3=CN(C)N=C3C(F)F)=C12</smiles> <smiles>C[C@@H]1CC(C)(C)C2=CC=CC(NC(=O)C3=CN(C)N=C3C(F)F)=C12</smiles> is A member of the class of indanes that is indane substituted by methyl groups at positions 1,1 and 3R and by a [3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carbonyl]amino group at position 4. It is a fungicide that is a Complex II succinate dehydrogenase inhibitor, which is a functional part of the tricarboxylic acid cycle and linked to the mitochondrial electron transport chain. It exhibits high efficacy against major plant diseases including Brown Rust on wheat, Net Blotch on barley, and Black Scurf on potato. It has the role of fungicide . It has the role of EC 1.3.5.1 [succinate dehydrogenase (quinone)] inhibitor . It is also related to or classified as secondary carboxamide  . It is also related to or classified as pyrazoles , organofluorine pesticide , indanes .


The molecule <smiles>O[C@H]1[C@H](O)[C@@H](COP([O-])([O-])=O)O[C@@H](Oc2ccc(O)cc2)[C@@H]1O</smiles> <smiles>O[C@H]1[C@H](O)[C@@H](COP([O-])([O-])=O)O[C@@H](Oc2ccc(O)cc2)[C@@H]1O</smiles> is an organophosphate oxoanion obtained by removing two protons from the phosphate group of arbutin 6-phosphate. It is also related to or classified as organophosphate oxoanion .


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)C(=O)C3CCCC3</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)C3CCCC3</smiles> is N-[(5S,6S,9S)-8-[cyclopentyl(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]-2-methoxyacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>OC(=O)[C@H]1CCC[NH2+]1</smiles> <smiles>OC(=O)[C@H]1CCC[NH2+]1</smiles> is an optically active form of prolinium having D-configuration. It has the role of human metabolite . It is a conjugate acid of D-proline . It is also related to or classified as prolinium  .


The molecule <smiles>O=S1(=O)O[Au-3]2(OS(=O)(=O)S2)S1</smiles> <smiles>O=S1(=O)O[Au-3]2(OS(=O)(=O)S2)S1</smiles> is an inorganic anion that is a linear coordination complex of gold(I) bound to two thiosulfate ligands. It is also related to or classified as gold coordination entity , trivalent inorganic anion , inorganic anion .


The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCCCOCC(=O)COP(=O)([O-])[O-]</smiles> is a 1-alkylglycerone 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-(9Z,12Z)-octadecadienylglycerone 3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-(9Z,12Z)-octadecadienylglycerone 3-phosphate.


The molecule <smiles>N1(C2=C(C(=NC=N2)N)N=C1)[C@@H]3O[C@H](COP([O-])(OC([C@H](CCC([O-])=O)[NH3+])=O)=O)[C@H]([C@H]3O)O</smiles> <smiles>N1(C2=C(C(=NC=N2)N)N=C1)[C@@H]3O[C@H](COP([O-])(OC([C@H](CCC([O-])=O)[NH3+])=O)=O)[C@H]([C@H]3O)O</smiles> is L-glutamyl-AMP(1-). Its functional parent is adenosine 5'-monophosphate . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCC(=O)NC1=CC(CCCCC)=CC=C1</smiles> <smiles>CCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCC(=O)NC1=CC(CCCCC)=CC=C1</smiles> is A synthetic alpha-galactosylsphingamide in which the galactose ring carries a (2S,3S,4R)-3,4-dihydroxy-2-(octanoylamino)-8-oxo-8-[(3-pentylphenyl)amino]octyl moiety at O-1. It has the role of epitope . It is also related to or classified as alpha-galactosylsphingamide .


The molecule <smiles>S(C=1N=CC=CC1C(=O)N)C</smiles> <smiles>S(C=1N=CC=CC1C(=O)N)C</smiles> is 2-(methylthio)nicotinamide. Its functional parent is nicotinamide . It is also related to or classified as pyridinecarboxamide .


The molecule <smiles>CCN1C(=CC=N1)C(=O)NC2=NC=C(C=C2)Cl</smiles> <smiles>CCN1C(=CC=N1)C(=O)NC2=NC=C(C=C2)Cl</smiles> is N-(5-chloro-2-pyridinyl)-2-ethyl-3-pyrazolecarboxamide. It is also related to or classified as heteroarene  . It is also related to or classified as aromatic amide .


The molecule <smiles>[H][C@@]12CC[C@@]3(C)[C@@H](O)[C@]1([H])C(C)(C)CCC[C@@]23C</smiles> <smiles>[H][C@@]12CC[C@@]3(C)[C@@H](O)[C@]1([H])C(C)(C)CCC[C@@]23C</smiles> is A sesquiterpenoid that is (1R,3aR,4S,8aS)-1,5,5,8a-tetramethyldecahydro-1,4-methanoazulene substituted by a hydroxy group at position 9S. It has the role of insect attractant . It has the role of plant metabolite .  It is also related to or classified as secondary alcohol  . It is also related to or classified as sesquiterpenoid , carbotricyclic compound .


The molecule <smiles>Oc1c(Cl)cc(Cl)c(Cl)c1O</smiles> <smiles>Oc1c(Cl)cc(Cl)c(Cl)c1O</smiles> is 3,4,6-trichlorocatechol. It is a conjugate acid of 3,4,6-trichlorocatechol(1-) . It is also related to or classified as trichlorocatechol .


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]([C@@H]([C@H](O[C@@H]3O[C@H]4[C@H]([C@@H]([C@H](O[C@@H]4OC[C@@H]5[C@H]([C@@H]([C@@H]([C@H](O5)OP(=O)(O)OC[C@@H]6[C@H]([C@@H]([C@@H]([C@H](O6)O)O)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)CO)O)O)CO)O)O)CO)O)O)O)O)O</smiles> is a polymannosidic phosphodiester in which one secondary phosphoryl is linked as mannose 6-phosphate and the other as alpha-hemiacetal phosphate. It is a mannan derivative and a polysaccharide phosphate.


The molecule <smiles>OC[C@H](O)[C@@H](O)C(=O)COP(O)(O)=O</smiles> <smiles>OC[C@H](O)[C@@H](O)C(=O)COP(O)(O)=O</smiles> is L-xylulose 1-phosphate. Its functional parent is L-xylulose . It is also related to or classified as xylulose phosphate .


The molecule <smiles>C[C@@H](O)CSCCS([O-])(=O)=O</smiles> <smiles>C[C@@H](O)CSCCS([O-])(=O)=O</smiles> is conjugate base of (R)-2-hydroxypropyl-CoM. It is also related to or classified as organosulfonate oxoanion  .


The molecule <smiles>N1(C2=C(C(=NC=N2)N)N=C1)[C@@H]3O[C@H](COP([O-])(OC([C@H](CC4=CNC5=C4C=CC=C5)N)=O)=O)[C@H]([C@H]3O)O</smiles> <smiles>N1(C2=C(C(=NC=N2)N)N=C1)[C@@H]3O[C@H](COP([O-])(OC([C@H](CC4=CNC5=C4C=CC=C5)N)=O)=O)[C@H]([C@H]3O)O</smiles> is L-tryptophyl-AMP(1-). Its functional parent is adenosine 5'-monophosphate . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>COC1=C(C=CC(=C1)C=C2CCC(=CC3=CC(=C(C=C3)O)OC)C2=O)O</smiles> <smiles>COC1=C(C=CC(=C1)C=C2CCC(=CC3=CC(=C(C=C3)O)OC)C2=O)O</smiles> is 2,5-bis[(4-hydroxy-3-methoxyphenyl)methylidene]-1-cyclopentanone. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>[C@@H]1([C@@H]([C@@H]([C@H]([C@@H](O1)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H](C=C(O3)C(=O)O)O)O)O)O)O)O)O[C@@H]4[C@H](C(O[C@@H]([C@H]4O)CO)O)O</smiles> <smiles>[C@@H]1([C@@H]([C@@H]([C@H]([C@@H](O1)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H](C=C(O3)C(=O)O)O)O)O)O)O)O)O[C@@H]4[C@H](C(O[C@@H]([C@H]4O)CO)O)O</smiles> is A tetrasaccharide consisting of beta-D-Delta(4)-glucopyranuronic acid, beta-D-glucopyranosyl, alpha-L-rhamnopyranosyl and D-glucopyranosyl residues, joined in sequence by (1->4), (1->4) and (1->3)-glycosidic bonds, respectively. It is a conjugate acid of beta-D-Delta(4)-GlcpA-(1->4)-beta-D-Glcp-(1->4)-alpha-L-Rhap-(1->3)-D-Glcp(1-) .   It is also related to or classified as tetrasaccharide  . It is also related to or classified as monocarboxylic acid , carbohydrate acid .


The molecule <smiles>CCOP(=O)(OCC)OC(=CCl)c1ccc(Cl)cc1Cl</smiles> <smiles>CCOP(=O)(OCC)OC(=CCl)c1ccc(Cl)cc1Cl</smiles> is chlorfenvinfos. It has the role of agrochemical . It has the role of EC 3.1.1.8 (cholinesterase) inhibitor . It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . It is also related to or classified as dichlorobenzene  . It is also related to or classified as organic phosphate , organochlorine insecticide , organophosphate insecticide , organochlorine acaricide .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC/C=C\\C/C=C\\C/C=C\\CC</smiles> is a 1,2-diacyl-sn-glycerol in which the acyl groups positions 1 and 2 are specified as alpha-linolenoyl and icosanoyl (arachidoyl) respectively. It has a role as a human blood serum metabolite. It is a 1,2-diacyl-sn-glycerol and a diacylglycerol 38:3. It derives from an alpha-linolenic acid and an icosanoic acid.


The molecule <smiles>CO[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O</smiles> <smiles>CO[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O</smiles> is A derivative of beta-D-glucuronic acid in which a methyl group is present at the anomeric position. Its functional parent is beta-D-glucuronic acid . It is also related to or classified as D-glucuronic acid .


The molecule <smiles>C=12C(=C3C(=C(C(=CC3=CC1C[C@H](OC2=O)C[C@@H](C[C@@H](CCCCCO)O)O)OC)C4=C(C5=C(C=6C(O[C@@H](CC6C=C5C=C4OC)C[C@@H](C[C@@H](CCCCCO)O)O)=O)O)O)O)O</smiles> <smiles>C=12C(=C3C(=C(C(=CC3=CC1C[C@H](OC2=O)C[C@@H](C[C@@H](CCCCCO)O)O)OC)C4=C(C5=C(C=6C(O[C@@H](CC6C=C5C=C4OC)C[C@@H](C[C@@H](CCCCCO)O)O)=O)O)O)O)O</smiles> is A binaphthopyran resulting from the oxidative coupling at position 8 of two molecules of monapinone E. Its functional parent is monapinone E . It is also related to or classified as binaphthopyran , naphtho-alpha-pyrone .


The molecule <smiles>[SiH3]C1=CC=CC=C1</smiles> <smiles>[SiH3]C1=CC=CC=C1</smiles> is an organosilicon compound that is benzene in which a hydrogen is replaced by a silyl group. It has the role of reducing agent . It is also related to or classified as benzenes , organosilicon compound .


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])C=CC4=CC(=O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC(O)=O</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])C=CC4=CC(=O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC(O)=O</smiles> is A 3-oxo Delta(4)-steroid that is 3-oxochola-4,6-dien-24-oic acid carrying an additional hydroxy group at the 12alpha-position. Its functional parent is chola-4,6-dien-24-oic acid . It is a conjugate acid of 12alpha-hydroxy-3-oxochola-4,6-dien-24-oate .  It is also related to or classified as 3-oxo-Delta(4) steroid  . It is also related to or classified as 12alpha-hydroxy steroid .


The molecule <smiles>CC(F)c1ncnc(NCCc2ccc(OC(F)(F)F)cc2)c1Cl</smiles> <smiles>CC(F)c1ncnc(NCCc2ccc(OC(F)(F)F)cc2)c1Cl</smiles> is flufenerim. It is also related to or classified as organochlorine insecticide , pyrimidinamine insecticide , organofluorine insecticide , aminopyrimidine .


The molecule <smiles>C1[C@H]([C@@H]1N)C2=CC=CC=C2.Cl</smiles> is a hydrochloride obtained by combining (1R,2S)-tranylcypromine with one equivalent of hydrochloric acid. It contains a (1R,2S)-tranylcypromine(1+). It is an enantiomer of a (1S,2R)-tranylcypromine hydrochloride.


The molecule <smiles>C12=CC=CC3=C1C([C@@]4([C@](C2(C)C)([H])C[C@H]([C@]([C@@H]4[N+]#[C-])(C)C=C)Cl)[H])=CN3</smiles> <smiles>C12=CC=CC3=C1C([C@@]4([C@](C2(C)C)([H])C[C@H]([C@]([C@@H]4[N+]#[C-])(C)C=C)Cl)[H])=CN3</smiles> is A hapalindole that is hapalindole U in which the pro-R hydrogen at position 8 has been replaced by a chlorine. It is produced by the cyanobacterium Fischerella ambigua. It is also related to or classified as hapalindole  . It is also related to or classified as isocyanide  . It is also related to or classified as organochlorine compound  . It is also related to or classified as organic heterotetracyclic compound .


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)CCC(F)(F)F</smiles> <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)CCC(F)(F)F</smiles> is 4,4,4-trifluoro-N-[[(3S,9R,10S)-12-[(2R)-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-methylbutanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(C)(C)c1ccc(CCOc2ncnc3ccccc23)cc1</smiles> <smiles>CC(C)(C)c1ccc(CCOc2ncnc3ccccc23)cc1</smiles> is fenazaquin. It has the role of acaricide . It has the role of mitochondrial NADH:ubiquinone reductase inhibitor . It is also related to or classified as quinazolines .


The molecule <smiles>C=1(C(=CC=CC1Cl)Cl)C=2C(=C(C=CC2)O)O</smiles> <smiles>C=1(C(=CC=CC1Cl)Cl)C=2C(=C(C=CC2)O)O</smiles> is A hydroxybiphenyl that is catechol in which the hydrogen at position 3 has been replaced by a 2,6-dichlorophenyl group. Its functional parent is biphenyl-2,3-diol . It is also related to or classified as dichlorobenzene  . It is also related to or classified as hydroxybiphenyls  . It is also related to or classified as catechols  .


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC(O)=O</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC(O)=O</smiles> is 7alpha,12alpha-dihydroxy-3-oxochol-4-en-24-oic acid. Its functional parent is chol-4-en-24-oic acid . It is a conjugate acid of 7alpha,12alpha-dihydroxy-3-oxochol-4-en-24-oate . It is also related to or classified as 7alpha-hydroxy steroid  .  It is also related to or classified as 3-oxo-Delta(4) steroid  . It is also related to or classified as 12alpha-hydroxy steroid .


The molecule <smiles>COC1=CC2=C(C=C1)C(=C3C4=C2C5=C(C=C4CCN3)OCO5)C6=C7C8=C(C9=C6C=CC(=C9)OC)C1=C(C=C8CCN7)OCO1</smiles> is an isoquinoline alkaloid that is a dimer of 10-methoxydehydroanonaine. Isolated from the roots of Polyalthia debilis, it exhibits moderate antimalarial activity by inhibiting the growth of the malarial parasite Plasmodium falciparum. It has a role as a metabolite and an antimalarial. It is an aromatic ether, a biaryl, an isoquinoline alkaloid, a member of isoquinolines and an oxacycle. It derives from a (-)-annonaine.


The molecule <smiles>C12=C(C=3C(=CC(=CC3C=C1C[C@H](OC2=O)C[C@@H](C[C@@H](CCCCCO)O)O)OC)O)O</smiles> <smiles>C12=C(C=3C(=CC(=CC3C=C1C[C@H](OC2=O)C[C@@H](C[C@@H](CCCCCO)O)O)OC)O)O</smiles> is A naphthopyran that is 3,4-dihydronaphtho[2,3-c]pyran-1-one which is substituted by a (2R,4R)-2,4,9-trihydroxynonyl group at position 3 and a methoxy group at position 7. Published in Acta Pharm. Sin. B, 2013, 3, 163-166. See also J. Antibiot., 2011, 64, 503-508.  It is also related to or classified as primary alcohol  . It is also related to or classified as delta-lactone  . It is also related to or classified as phenols  .  It is also related to or classified as secondary alcohol  . It is also related to or classified as naphtho-alpha-pyrone , aromatic ether .


The molecule <smiles>C12=CC=CC3=C1C([C@@]4([C@](C2(C)C)([H])CC[C@]([C@@H]4[N+]#[C-])(C)C=C)[H])=CN3</smiles> <smiles>C12=CC=CC3=C1C([C@@]4([C@](C2(C)C)([H])CC[C@]([C@@H]4[N+]#[C-])(C)C=C)[H])=CN3</smiles> is A hapalindole that is hapalindole H in which the octahydronaphthalene ring junction carbons both have S configuration instead of R. It is also related to or classified as hapalindole  . It is also related to or classified as isocyanide  . It is also related to or classified as organic heterotetracyclic compound .


The molecule <smiles>CCCCCCCCCNC(=O)CCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCC</smiles> <smiles>CCCCCCCCCNC(=O)CCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCC</smiles> is A synthetic alpha-galactosylsphingamide in which the galactose ring carries a (2S,3S,4R)-3,4-dihydroxy-2-(hexanoylamino)-8-(hexylamino)-8-oxo-octyl moiety at O-1. It has the role of epitope . It is also related to or classified as alpha-galactosylsphingamide .


The molecule <smiles>[C@H]1([C@H]([C@@H]([C@@H]([NH3+])[C@@H](O[C@@H]2[C@@H](CO)O[C@H]([C@@H]2O)O[C@H]3[C@@H]([C@H](C[C@H]([C@@H]3O)[NH3+])[NH3+])O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C[NH3+])O)O)[NH3+])O1)O)O)C[NH3+]</smiles> <smiles>[C@H]1([C@H]([C@@H]([C@@H]([NH3+])[C@@H](O[C@@H]2[C@@H](CO)O[C@H]([C@@H]2O)O[C@H]3[C@@H]([C@H](C[C@H]([C@@H]3O)[NH3+])[NH3+])O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C[NH3+])O)O)[NH3+])O1)O)O)C[NH3+]</smiles> is an organic cation obtained by protonation of the six free amino groups of neomycin C; major species at pH 7.3. It is a conjugate acid of neomycin C . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@](CC3)(C[C@H](O)CC4)[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](CCC(=O)NCC(O)=O)C)[H])[H])C.O</smiles> <smiles>O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@](CC3)(C[C@H](O)CC4)[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](CCC(=O)NCC(O)=O)C)[H])[H])C.O</smiles> is Glycodeoxycholic Acid (hydrate). It is also related to or classified as bile acid glycine conjugate .


The molecule <smiles>CSCC[C@@H](C(=O)N[C@@H](CCSC)C(=O)O)N</smiles> is a dipeptide formed from two L-methionine residues. It has a role as a Mycoplasma genitalium metabolite. It derives from a L-methionine.


The molecule <smiles>CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(O)=O)c1I</smiles> <smiles>CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(O)=O)c1I</smiles> is A member of the class of benzoic acids that is benzoic acid having iodo substituents at the 2-, 4- and 6-positions and acetamido substituents at the 3- and 5-positions. It is used, mainly as its N-methylglucamine and sodium salts, as an X-ray contrast medium in gastrointestinal studies, angiography, and urography. It has the role of xenobiotic . It has the role of radioopaque medium . It has the role of environmental contaminant . It is a conjugate acid of amidotrizoic acid anion .   It is also related to or classified as organoiodine compound  . It is also related to or classified as acetamides , benzoic acids .


The molecule <smiles>[H]C(C=C)=CC(O)=O</smiles> <smiles>[H]C(C=C)=CC(O)=O</smiles> is A pentadienoic acid with the double bonds at positions 2 and 4. It is a conjugate acid of penta-2,4-dienoate . It is also related to or classified as pentadienoic acid , alpha,beta-unsaturated monocarboxylic acid .


The molecule <smiles>C1=CC(=CC2=C1C(=C3C=CC(=[N+](CC)CC)C=C3O2)C4=CC=CC=C4C(=O)O)N(CC)CC</smiles> <smiles>C1=CC(=CC2=C1C(=C3C=CC(=[N+](CC)CC)C=C3O2)C4=CC=CC=C4C(=O)O)N(CC)CC</smiles> is A cationic fluorescent dye derived from 9-phenylxanthene. It has the role of fluorochrome . It is also related to or classified as organic cation , xanthene dye .


The molecule <smiles>[C@@H](O)(P(O)(=O)[O-])C[NH3+]</smiles> <smiles>[C@@H](O)(P(O)(=O)[O-])C[NH3+]</smiles> is A (2-amino-1-hydroxyethyl)phosphonate zwitterion that has (R)-configuration; major microspecies at pH 7.3. It is also related to or classified as (2-amino-1-hydroxyethyl)phosphonate zwitterion  .


The molecule <smiles>CS(=O)(=O)c1cc(Cl)c(cc1Cl)-c1cc(Cl)c(cc1Cl)S(C)(=O)=O</smiles> <smiles>CS(=O)(=O)c1cc(Cl)c(cc1Cl)-c1cc(Cl)c(cc1Cl)S(C)(=O)=O</smiles> is an member of the class of biphenyls that is 2,2',5,5'-tetrachlorobiphenyl in which the 4 and 4' positions are substituted by methylsulfonyl groups. Its functional parent is 2,2',5,5'-tetrachlorobiphenyl .  It is also related to or classified as dichlorobenzene  . It is also related to or classified as sulfone  . It is also related to or classified as biphenyls .


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4CC4</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4CC4</smiles> is 1-[(4S,7S,8R)-5-[cyclopropyl(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]-3-(3-fluorophenyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>Oc1cc2ccc(=O)oc2cc1O</smiles> <smiles>Oc1cc2ccc(=O)oc2cc1O</smiles> is A  hydroxycoumarin that is umbelliferone in which the hydrogen at position 6 is substituted by a hydroxy group. It is used in filters for absorption of ultraviolet light. It has the role of antioxidant . It has the role of ultraviolet filter . It has the role of plant metabolite . It is also related to or classified as hydroxycoumarin .


The molecule <smiles>N(C1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OP(=O)(OP(=O)([O-])[O-])[O-])[O-])[C@@H](O)[C@H]3O)C</smiles> <smiles>N(C1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OP(=O)(OP(=O)([O-])[O-])[O-])[O-])[C@@H](O)[C@H]3O)C</smiles> is major microspecies at pH 7.3. It is also related to or classified as purine ribonucleoside triphosphate .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol) in which the 1- and 2-acyl groups are specified as octadecanoyl (stearoyl) and 9Z-octadecenoyl (oleoyl) respectively. It is a conjugate acid of a 1-octadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)(1-).


The molecule <smiles>C=1(C(C(C(C(C(C)C)=O)=C(C1CC=C(C)C)O)=O)(CC=C(C)C)CC=C(C)C)O</smiles> <smiles>C=1(C(C(C(C(C(C)C)=O)=C(C1CC=C(C)C)O)=O)(CC=C(C)C)CC=C(C)C)O</smiles> is A beta-bitter acid in which the acyl group is specified as isobutanoyl. It is a conjugate acid of colupulone(1-) . It is also related to or classified as beta-bitter acid  .


The molecule <smiles>C1(C(C[C@H](C(=O)[O-])[NH3+])=O)=CC=C(C(=C1N)O)C</smiles> <smiles>C1(C(C[C@H](C(=O)[O-])[NH3+])=O)=CC=C(C(=C1N)O)C</smiles> is zwitterionic form of 3-hydroxy-4-methyl-D-kynurenine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. Its functional parent is 3-hydroxy-D-kynurenine zwitterion . It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>[H][C@@]12CC[C@@]3(CC)CCCN4CC[C@]1(c1cccc(OC)c1N2C(C)=O)[C@@]34[H]</smiles> <smiles>[H][C@@]12CC[C@@]3(CC)CCCN4CC[C@]1(c1cccc(OC)c1N2C(C)=O)[C@@]34[H]</smiles> is an indole alkaloid having the structure of aspirospermidine methoxylated at C-17 and acetylated at N-1. It is also related to or classified as indole alkaloid .


The molecule <smiles>CCOC(=O)C=C1N(C(=O)CS1)CC(=O)NC2=CC=CC=C2OC(F)F</smiles> <smiles>CCOC(=O)C=C1N(C(=O)CS1)CC(=O)NC2=CC=CC=C2OC(F)F</smiles> is 2-[3-[2-[2-(difluoromethoxy)anilino]-2-oxoethyl]-4-oxo-2-thiazolidinylidene]acetic acid ethyl ester. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>O([C@@H]1[C@@H](O)[C@H](O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2N)C(=O)C)[C@@H](N)C[C@H]1N)[C@H]3OC[C@](O)([C@H](NC)[C@H]3O)C</smiles> <smiles>O([C@@H]1[C@@H](O)[C@H](O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2N)C(=O)C)[C@@H](N)C[C@H]1N)[C@H]3OC[C@](O)([C@H](NC)[C@H]3O)C</smiles> is 6'-Oxo-G418. It is also related to or classified as glycoside  . It is also related to or classified as amino cyclitol .


The molecule <smiles>CCOC1=CC(CCC(C)=O)=CC=C1O</smiles> <smiles>CCOC1=CC(CCC(C)=O)=CC=C1O</smiles> is A methyl ketone that is 4-phenylbutan-2-one in which the phenyl ring is substituted at positions 3 and 4 by ethoxy and hydroxy groups, respectively. It is a preservative with antimicrobial activity and a good safety profile that has been approved for use in cosmetics. It is structurally similar to zingerone, a phytochemical found in the root of the ginger plant Zingiber officinale. It has the role of antimicrobial cosmetic preservative . It has the role of antibacterial agent . It has the role of antifungal agent . It is also related to or classified as phenols  . It is also related to or classified as aromatic ether , methyl ketone .


The molecule <smiles>N[C@@H](Cc1nc(I)[nH]c1I)C(O)=O</smiles> <smiles>N[C@@H](Cc1nc(I)[nH]c1I)C(O)=O</smiles> is an iodoamino acid that is L-histidine in which the imidazole ring is substituted by iodine at positions  2- and 5(4). It is also related to or classified as iodoamino acid , non-proteinogenic L-alpha-amino acid , L-histidine derivative .


The molecule <smiles>C1=CC(=CC=C1CC2(C(=NC[C@@H]([C@@H]([C@@H](CO)O)O)O)NC(=O)NC2=O)N)O</smiles> is a member of the class of pyrimidones that is 5,6-diamino-5-[(4-hydroxyphenyl)methyl]pyrimidine-2,4-dione in which the imino hydrogen at position 6 is replaced by a D-ribityl group. It is a pyrimidone, a member of phenols and a primary amino compound. It derives from a ribitol. It is a conjugate base of a 5-amino-5-(4-hydroxybenzyl)-6-(D-ribitylimino)-5,6-dihydrouracil(1+).


The molecule <smiles>C1(C(C[C@H](C(=O)[O-])[NH3+])=O)=CC=CC(=C1N)O</smiles> <smiles>C1(C(C[C@H](C(=O)[O-])[NH3+])=O)=CC=CC(=C1N)O</smiles> is zwitterionic form of 3-hydroxy-D-kynurenine arising from transfer of a proton from the carboxy to the amino group; major microspecies at pH 7.3. It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>[C@H](NC([C@H](CC([O-])=O)[NH3+])=O)(CCCNC(N)=[NH2+])C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N1[C@@H](CCC1)C(N[C@@H](CC2=CC=CC=C2)C(N[C@@H](CC3=CNC=N3)C([O-])=O)=O)=O)=O)CC4=CN=CN4)=O)[C@H](CC)C)=O)CC=5C=CC(=CC5)O)=O)C(C)C)=O</smiles> <smiles>[C@H](NC([C@H](CC([O-])=O)[NH3+])=O)(CCCNC(N)=[NH2+])C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N1[C@@H](CCC1)C(N[C@@H](CC2=CC=CC=C2)C(N[C@@H](CC3=CNC=N3)C([O-])=O)=O)=O)=O)CC4=CN=CN4)=O)[C@H](CC)C)=O)CC=5C=CC(=CC5)O)=O)C(C)C)=O</smiles> is A peptide zwitterion that is the dizwitterionic form of angiotensin (1-9) having both carboxy groups deprotonated and the aspartyl amino group and arginine side-chain protonated. It is the major species at pH 7.3. It has the role of antihypertensive agent . It has the role of cardioprotective agent . It has the role of human metabolite . It has the role of rat metabolite . It is also related to or classified as peptide zwitterion .


The molecule <smiles>Oc1c(O)c2nc(cc(C([O-])=O)c2c2[nH]c(cc12)C([O-])=O)C([O-])=O</smiles> <smiles>Oc1c(O)c2nc(cc(C([O-])=O)c2c2[nH]c(cc12)C([O-])=O)C([O-])=O</smiles> is trianionic form of pyrroloquinoline quinol arising from deprotonation of the three carboxy groups. It is a conjugate acid of pyrroloquinoline quinol(4-) .  It is also related to or classified as pyrroloquinoline  . It is also related to or classified as tricarboxylic acid trianion .


The molecule <smiles>CCCCCCCCCCCCCCCCS(F)(=O)=O</smiles> <smiles>CCCCCCCCCCCCCCCCS(F)(=O)=O</smiles> is hexadecane-1-sulfonyl fluoride. Its functional parent is hexadecane-1-sulfonic acid . It is also related to or classified as acyl fluoride .


The molecule <smiles>C[C@@H]1CCC2=C([C@H]1C)C3=CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)C</smiles> is a pentacyclic triterpenoid based on a ursane-type nortriterpene skeleton isolated from the leaves of found in Rosa laevigata. It has a role as a plant metabolite. It is a pentacyclic triterpenoid and a triol.


The molecule <smiles>O=C1C2=C(O)C=C(OC)C(=C2[C@@H](O)[C@@H]3[C@@H]1CO[C@](C3)(OC)C)O</smiles> <smiles>O=C1C2=C(O)C=C(OC)C(=C2[C@@H](O)[C@@H]3[C@@H]1CO[C@](C3)(OC)C)O</smiles> is 5-hydroxy-3-methoxydihydrofusarubin D. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C1(C(C[C@@H](C(=O)[O-])[NH3+])=O)=CC=C(C(=C1N)O)C</smiles> <smiles>C1(C(C[C@@H](C(=O)[O-])[NH3+])=O)=CC=C(C(=C1N)O)C</smiles> is zwitterionic form of 3-hydroxy-4-methyl-L-kynurenine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. Its functional parent is L-kynurenine zwitterion . Its functional parent is 3-hydroxy-L-kynurenine zwitterion . It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>CCOC(=O)C1=C(N=C2N(C1C=CC3=CC=CC=C3)C(=O)C(=CC4=CC=C(C=C4)OC(=O)C)S2)C</smiles> <smiles>CCOC(=O)C1=C(N=C2N(C1C=CC3=CC=CC=C3)C(=O)C(=CC4=CC=C(C=C4)OC(=O)C)S2)C</smiles> is 2-[(4-acetyloxyphenyl)methylidene]-7-methyl-3-oxo-5-(2-phenylethenyl)-5H-thiazolo[3,2-a]pyrimidine-6-carboxylic acid ethyl ester. It is also related to or classified as phenols  . It is also related to or classified as benzoate ester .


The molecule <smiles>O=C1N2C(CCC2)C(=O)NC1CC(C)C</smiles> <smiles>O=C1N2C(CCC2)C(=O)NC1CC(C)C</smiles> is 3-(2-methylpropyl)-octahydropyrrolo[1,2-a]pyrazine-1,4-dione. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C([C@H]([NH3+])C(=O)[O-])CCN(C(=[NH2+])NO)C</smiles> <smiles>C([C@H]([NH3+])C(=O)[O-])CCN(C(=[NH2+])NO)C</smiles> is an L-arginine derivative in which the omega-nitrogen atom carries a hydroxy group and the delta-nitrogen atom carries a methyl group; major species at pH 7.3. Its functional parent is L-argininium(1+) . It is also related to or classified as L-arginine derivative .


The molecule <smiles>CC(C)n1c(\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O)c(-c2ccc(F)cc2)c2ccccc12</smiles> <smiles>CC(C)n1c(\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O)c(-c2ccc(F)cc2)c2ccccc12</smiles> is A monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of (3R,5S)-fluvastatin. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>C1=CC=C(C(=C1)C2=C3C=C(C(=O)C(=C3OC4C2C=C(C(=C4I)[O-])I)I)I)C(=O)[O-]</smiles> is a benzoate obtained by deprotonation of the carboxy and phenol groups of erythrosin. It is a member of benzoates and a phenolate anion. It is a conjugate base of an erythrosin.


The molecule <smiles>C[N+](C)(C)[C@@H](Cc1c[nH]c(S)n1)C([O-])=O</smiles> <smiles>C[N+](C)(C)[C@@H](Cc1c[nH]c(S)n1)C([O-])=O</smiles> is A L-histidine derivative that is N(alpha),N(alpha),N(alpha)-trimethyl-L-histidine in which the hydrogen at position 2 on the imdazole ring is replaced by a mercapto group. A naturally occurring metabolite of histidine synthesized by bacteria and fungi with antioxidant properties. It is found ubiquitously in plants and animals and is present in many human foodstuffs. It has the role of antioxidant . It has the role of chelator . It has the role of xenobiotic metabolite . It has the role of plant metabolite . It has the role of fungal metabolite . It is also related to or classified as amino-acid betaine , sulfur-containing amino acid , L-histidine derivative .


The molecule <smiles>CN(C)c1ccc2c(-c3ccc(SC#N)cc3C(O)=O)c3ccc(cc3[o+]c2c1)N(C)C</smiles> <smiles>CN(C)c1ccc2c(-c3ccc(SC#N)cc3C(O)=O)c3ccc(cc3[o+]c2c1)N(C)C</smiles> is A cationic fluorescent dye derived from 9-phenylxanthene. It has the role of fluorochrome . It is also related to or classified as organic cation , xanthene dye .


The molecule <smiles>CC(C)=CCC\C(C)=C/CCC1(C)C2CC3C(C2)C13C</smiles> <smiles>CC(C)=CCC\C(C)=C/CCC1(C)C2CC3C(C2)C13C</smiles> is A carbotricyclic compound that is tricyclo[2.2.1.0(2,6)]heptane carrying methyl groups at position 1 and 7 and a (6Z)-2,6-dimethylnona-2,6-dien-9-yl group at position 7. It is a diterpene produced by a terpenoid biosynthetic gene cluster in tomatoes. It has the role of plant metabolite . It is also related to or classified as diterpene  . It is also related to or classified as carbotricyclic compound , olefinic compound .


The molecule <smiles>C([C@H]([NH3+])C(=O)[O-])CCN(C(=[NH2+])N)C</smiles> <smiles>C([C@H]([NH3+])C(=O)[O-])CCN(C(=[NH2+])N)C</smiles> is an L-arginine derivative in which the delta-nitrogen atom carries a methyl group; major species at pH 7.3. Its functional parent is L-argininium(1+) . It is also related to or classified as L-arginine derivative , organic molecular entity .


The molecule <smiles>C=12C(=C3C(=CC(=C(C3=CC1C[C@H](OC2=O)CC(OC)=O)C=4C5=CC6=C(C(=C5C(=CC4OC)O)O)C(O[C@@H](C6)CC(OC)=O)=O)OC)O)O</smiles> <smiles>C=12C(=C3C(=CC(=C(C3=CC1C[C@H](OC2=O)CC(OC)=O)C=4C5=CC6=C(C(=C5C(=CC4OC)O)O)C(O[C@@H](C6)CC(OC)=O)=O)OC)O)O</smiles> is A dimethyl 2,2'-(9,9',10,10'-tetrahydroxy-7,7'-dimethoxy-1,1'-dioxo-3,3',4,4'-tetrahydro-[6,6'-binaphtho[2,3-c]pyran]-3,3'-diyl)diacetate  in which the the 3 and 3' positions (bearing the 2-methoxy-2-oxoethyl (CH2CO2Me) groups) both have S configuration, while the 6 and 6' positions (where the binaphthopyran units are linked) have Ra configuration (the M atropisomer). It has been isolated from the fungi Aspergillus viridinutans and the fungus Paecilomyces variotii derived from the inner tissues of the giant jellyfish Nemopilema nomurai. It has the role of mycotoxin . It has the role of antibacterial agent . It has the role of Aspergillus metabolite . Its functional parent is semiviriditoxin . It is also related to or classified as dimethyl 2,2'-(9,9',10,10'-tetrahydroxy-7,7'-dimethoxy-1,1'-dioxo-3,3',4,4'-tetrahydro-[6,6'-binaphtho[2,3-c]pyran]-3,3'-diyl)diacetate  .


The molecule <smiles>C(C[C@@H](C(=O)O)N)C[C@H](C(=O)O)NC(=O)CC[C@H](C(=O)O)N</smiles> is the gamma-D-glutamyl derivative of meso-diaminopimelic acid. Minimal ligand of NOD1. It is a tricarboxylic acid, a D-glutamic acid derivative and a D-alpha-amino acid.


The molecule <smiles>C=1(C(C(C(C(CC(C)C)=O)=C(C1CC=C(C)C)O)=O)(CC=C(C)C)CC=C(C)C)O</smiles> <smiles>C=1(C(C(C(C(CC(C)C)=O)=C(C1CC=C(C)C)O)=O)(CC=C(C)C)CC=C(C)C)O</smiles> is A beta-bitter acid in which the acyl group is specified as 3-methylbutanoyl. It has the role of antimicrobial agent . It has the role of antineoplastic agent . It has the role of angiogenesis inhibitor . It has the role of apoptosis inducer . It is a conjugate acid of lupulone(1-) . It is also related to or classified as beta-bitter acid  .


The molecule <smiles>CCC1(CC2=C(CO1)C3=C(S2)C(=O)NC(=S)N3)C</smiles> <smiles>CCC1(CC2=C(CO1)C3=C(S2)C(=O)NC(=S)N3)C</smiles> is 7-ethyl-7-methyl-2-sulfanylidene-6,9-dihydro-1H-pyrano[2,3]thieno[2,4-b]pyrimidin-4-one. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>CC(C)n1c(\C=C\C(O)CC(O)CC(O)=O)c(-c2ccc(F)cc2)c2ccccc12</smiles> <smiles>CC(C)n1c(\C=C\C(O)CC(O)CC(O)=O)c(-c2ccc(F)cc2)c2ccccc12</smiles> is A dihydroxy monocarboxylic acid that is N-isopropylindole which is substituted at position 3 by a p-fluorophenyl group and at position 2 by a 6-carboxy-3,5-dihydroxyhex-1-en-1-yl group. It has four possible diastereoisomers.   It is also related to or classified as organofluorine compound  . It is also related to or classified as indoles , dihydroxy monocarboxylic acid .


The molecule <smiles>CC(C)n1c(\C=C\[C@H](O)C[C@@H](O)CC(O)=O)c(-c2ccc(F)cc2)c2ccccc12</smiles> <smiles>CC(C)n1c(\C=C\[C@H](O)C[C@@H](O)CC(O)=O)c(-c2ccc(F)cc2)c2ccccc12</smiles> is A (6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid diastereoisomer in which both chiral centres have R configuration. It is also related to or classified as (6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid  .


The molecule <smiles>Oc1c([O-])c2nc(cc(C([O-])=O)c2c2[nH]c(cc12)C([O-])=O)C([O-])=O</smiles> <smiles>Oc1c([O-])c2nc(cc(C([O-])=O)c2c2[nH]c(cc12)C([O-])=O)C([O-])=O</smiles> is A tricarboxylic acid anion obtained by deprotonation of the three carboxy groups as well as the 5-hydroxy group of pyrroloquinoline quinol; major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as tricarboxylic acid anion .


The molecule <smiles>CCCN1C[C@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CCC3)OC[C@@H]1C)C)OC)C</smiles> <smiles>CCCN1C[C@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CCC3)OC[C@@H]1C)C)OC)C</smiles> is N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide. 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@H](O2)OC[C@@H]3[C@@H]([C@@H]([C@H]([C@H](O3)OC[C@@H]4[C@@H]([C@@H]([C@H]([C@H](O4)OC[C@@H]5[C@H]([C@@H]([C@H]([C@H](O5)O[C@]6([C@H]([C@@H]([C@H](O6)CO)O)O)CO)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O</smiles> is a hexasaccharide that is verbascose which has an additional unit of alpha-D-galactopyranose attached by a 1->6 glycosidic linkage to the terminal galactosyl residue. It is a hexasaccharide and a raffinose family oligosaccharide. It derives from a verbascose.


The molecule <smiles>CC1CCC(CC1)C(C)C</smiles> <smiles>CC1CCC(CC1)C(C)C</smiles> is p-menthane. It is also related to or classified as monoterpene  . It is also related to or classified as terpenoid fundamental parent .


The molecule <smiles>CC(C)n1c(\C=C\[C@H](O)C[C@H](O)CC(O)=O)c(-c2ccc(F)cc2)c2ccccc12</smiles> <smiles>CC(C)n1c(\C=C\[C@H](O)C[C@H](O)CC(O)=O)c(-c2ccc(F)cc2)c2ccccc12</smiles> is A (6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid diastereoisomer in which the stereocentres beta- and delta- to the carboxy group have S and R configuration, respectively. The drug fluvastatin is an equimolar mixture of this compound and its enantiomer. It is a conjugate acid of (3S,5R)-fluvastatin(1-) . It is also related to or classified as (6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid  . It is also related to or classified as statin (synthetic) .


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)C(=O)C3CCCCC3</smiles> <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)C(=O)C3CCCCC3</smiles> is N-[[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylcyclohexanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(C)n1c(\C=C\[C@@H](O)C[C@H](O)CC(O)=O)c(-c2ccc(F)cc2)c2ccccc12</smiles> <smiles>CC(C)n1c(\C=C\[C@@H](O)C[C@H](O)CC(O)=O)c(-c2ccc(F)cc2)c2ccccc12</smiles> is A (6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid diastereoisomer in which both chiral centres have S configuration. It is also related to or classified as (6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid  .


The molecule <smiles>OC[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO</smiles> <smiles>OC[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO</smiles> is A hexitol that is hexane-1,2,3,4,5,6-hexol having (2S,3S,4R,5S) configuration; the L-enantiomer of altritol. It is also related to or classified as hexitol  .


The molecule <smiles>CC1=CCC[C@H]2[C@]1([C@H]([C@@H]([C@]3([C@@]2([C@H](C[C@]4(O3)CC(=O)OC4)OC(=O)C)C)C)OC(=O)C)OC(=O)C5=CN=CC=C5)C</smiles> is a diterpene alkaloid of group of neo-clerodanes isolated from the whole plants of Scutellaria barbata and has been shown to exhibit neoplastic activity. It has a role as an antineoplastic agent and a plant metabolite. It is a diterpene alkaloid, a pyridine alkaloid, an acetate ester, an organic heterotetracyclic compound and an oxaspiro compound.


The molecule <smiles>C=1(C=CC(=CC1O)[C@H](C[NH3+])O)O</smiles> <smiles>C=1(C=CC(=CC1O)[C@H](C[NH3+])O)O</smiles> is an organic cation that is the conjugate acid of (R)-noradrenaline, obtained by protonation of the priamry amino group; major species at pH 7.3. It has the role of human metabolite . It is a conjugate acid of (R)-noradrenaline . It is also related to or classified as noradrenaline(1+)  . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>COc1ccccc1[C@@H]1CC(=O)c2c(O1)cc1OCOc1c2OC</smiles> <smiles>COc1ccccc1[C@@H]1CC(=O)c2c(O1)cc1OCOc1c2OC</smiles> is an extended flavonoid that is 6,7-methylenedioxyflavanone substituted by methoxy groups at positions 5 and 2' respectively. It is also related to or classified as organic heterotricyclic compound , dimethoxyflavanone , extended flavonoid .


The molecule <smiles>C1(=CC=C(C=C1)OC)C(CNC(C)CCC=2C=CC(=CC2)[N+]([O-])=O)O</smiles> <smiles>C1(=CC=C(C=C1)OC)C(CNC(C)CCC=2C=CC(=CC2)[N+]([O-])=O)O</smiles> is A member of the class of phenylethanolamines that is phenylethanolamine in which the the phenyl group is substituted at the para- position by a methoxy group, while the am no group is substituted by a 4-(p-nitrophenyl)butan-2-yl group. A beta-adrenergic agonist that has been used illegally in China as an animal feed additive to as a growth promotion to enhance the the lean meat-to-fat ratio for livestock. It has the role of beta-adrenergic agonist . It has the role of animal growth promotant .   It is also related to or classified as secondary alcohol  . It is also related to or classified as phenylethanolamines , aromatic ether , C-nitro compound , secondary amino compound .


The molecule <smiles>NC(=[NH2+])NCCCC(=O)C([O-])=O</smiles> <smiles>NC(=[NH2+])NCCCC(=O)C([O-])=O</smiles> is zwitterionic form of 5-guanidino-2-oxopentanoic acid. It is also related to or classified as zwitterion  .


The molecule <smiles>[H][C@@]1(CC[NH+]2C[C@H]3C[C@H](CN4C(=O)CCC[C@]34[H])[C@@]2([H])C1)OC(=O)C(\C)=C\C</smiles> <smiles>[H][C@@]1(CC[NH+]2C[C@H]3C[C@H](CN4C(=O)CCC[C@]34[H])[C@@]2([H])C1)OC(=O)C(\C)=C\C</smiles> is conjugate acid of 13-(2-methylcrotonoyloxy)lupanine. It is a conjugate acid of 13-(2-methylcrotonoyloxy)lupanine . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>C1(=C(CC=C(C)C)C(=C(C(=O)/C=C/C2=CC=C(C=C2)O)C(=C1)OC)O)OC</smiles> <smiles>C1(=C(CC=C(C)C)C(=C(C(=O)/C=C/C2=CC=C(C=C2)O)C(=C1)OC)O)OC</smiles> is A member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 2' and 4, methoxy group at positions 4' and 6' and a prenyl group at position 3'. It has the role of EC 1.14.18.1 (tyrosinase) inhibitor . Its functional parent is trans-chalcone . It is a conjugate acid of 4'-O-methylxanthohumol(1-) . It is also related to or classified as chalcones  . It is also related to or classified as polyphenol , aromatic ether .


The molecule <smiles>C(F)(F)(F)S(=O)(=O)[O-]</smiles> is an organosulfonate oxoanion resulting from the removal of a proton from the sulfonic acid group of triflic acid. It is a conjugate base of a triflic acid.


The molecule <smiles>O=C/1C2=C(O[C@@H]3O[C@@H]([C@@H](O)[C@@H]([C@H]3O)O)CO)C=C(O)C(=C2O\C1=C/C4=CC=C(OC)C=C4)OC</smiles> <smiles>O=C/1C2=C(O[C@@H]3O[C@@H]([C@@H](O)[C@@H]([C@H]3O)O)CO)C=C(O)C(=C2O\C1=C/C4=CC=C(OC)C=C4)OC</smiles> is (Z)-7,4'-dimethoxy-6-hydroxyl-auraone-4-O-beta-glucopyranoside. It is also related to or classified as glycoside  . It is also related to or classified as aurones  .


The molecule <smiles>S1C(=CC=2C1=NC=NC2NC3=CC=CC=C3)C4=CC=CC=C4</smiles> <smiles>S1C(=CC=2C1=NC=NC2NC3=CC=CC=C3)C4=CC=CC=C4</smiles> is N,6-diphenylthieno[2,3-d]pyrimidin-4-amine. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>CC1=CC=C(C=C1)C=C2C(=O)N(C(=S)S2)CCC(=O)N3CCN(CC3)C</smiles> <smiles>CC1=CC=C(C=C1)C=C2C(=O)N(C(=S)S2)CCC(=O)N3CCN(CC3)C</smiles> is 5-[(4-methylphenyl)methylidene]-3-[3-(4-methyl-1-piperazinyl)-3-oxopropyl]-2-sulfanylidene-4-thiazolidinone. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C=12C(=C3C(=CC(=CC3=CC1C[C@H](OC2=O)CC(OC)=O)OC)O)O</smiles> <smiles>C=12C(=C3C(=CC(=CC3=CC1C[C@H](OC2=O)CC(OC)=O)OC)O)O</smiles> is A naphthopyran that is 3,4-dihydro-naphtho[2,3-c]pyran-1-one which is substituted by a 2-methoxy-2-oxoethyl group at position 3, a methoxy group at position 7, and hydroxy groups at positions 9 and 10 (the 3S enantiomer). It is produced by the fungus Paecilomyces variotii, isolated from the larvae of the mountain pine beetle Dendroctonus ponderosae. The biological precursor of viriditoxin. It has the role of fungal metabolite .  It is also related to or classified as delta-lactone  . It is also related to or classified as methyl ester  . It is also related to or classified as phenols  . It is also related to or classified as naphtho-alpha-pyrone , heptaketide .


The molecule <smiles>C1(=CC=C(C=C1)C=2C=3C(N(C2/C=C/[C@@H](C[C@@H](CC(O)=O)O)O)C(C)C)=CC=CC3)F</smiles> <smiles>C1(=CC=C(C=C1)C=2C=3C(N(C2/C=C/[C@@H](C[C@@H](CC(O)=O)O)O)C(C)C)=CC=CC3)F</smiles> is A racemate comprising equimolar amounts of (3R,5S)- and (3S,5R)-fluvastatin. An HMG-CoA reductase inhibitor, it is used (often as the corresponding sodium salt) to reduce triglycerides and LDL-cholesterol, and increase HDL-chloesterol, in the treatment of hyperlipidaemia. It has the role of anticholesteremic drug . It has the role of EC 3.4.24.83 (anthrax lethal factor endopeptidase) inhibitor . It is also related to or classified as racemate , statin (synthetic) .


The molecule <smiles>N(C1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OP(=O)(OP(=O)([O-])[O-])[O-])[O-])[C@@H](O)C3)C</smiles> <smiles>N(C1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OP(=O)(OP(=O)([O-])[O-])[O-])[O-])[C@@H](O)C3)C</smiles> is major microspecies at pH 7.3. It is also related to or classified as purine deoxyribonucleoside triphosphate .


The molecule <smiles>CCCCN1CCCC[C@@H]1C(=O)NC2=C(C=CC=C2C)C</smiles> is the (R)-(+)-enantiomer of bupivacaine. It is a conjugate base of a dextrobupivacaine(1+). It is an enantiomer of a levobupivacaine.


The molecule <smiles>C[C@@H]1OC(O)[C@H](O[C@H]2O[C@@H]([C@H](O)[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@H]2O)C(O)=O)[C@H](O)[C@H]1O</smiles> <smiles>C[C@@H]1OC(O)[C@H](O[C@H]2O[C@@H]([C@H](O)[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@H]2O)C(O)=O)[C@H](O)[C@H]1O</smiles> is A linear trisaccharide comprising D-glucuronic acid, D-galacturonic acid and L-rhamnose residues, linked sequentially (1->3) and (1->2). It is also related to or classified as trisaccharide .


The molecule <smiles>C1(=C(CC=C(C)C)C(=C(C(=O)/C=C/C2=CC=C(C=C2)O)C(=C1)O)O)OC</smiles> <smiles>C1(=C(CC=C(C)C)C(=C(C(=O)/C=C/C2=CC=C(C=C2)O)C(=C1)O)O)OC</smiles> is A member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 4, 2' and 6', a methoxy group at position 4' and a prenyl group at position 3'. It has the role of bone density conservation agent . It has the role of plant metabolite . Its functional parent is trans-chalcone . It is a conjugate acid of xanthogalenol(1-) . It is also related to or classified as chalcones  . It is also related to or classified as polyphenol , aromatic ether .


The molecule <smiles>C[C@@H]1CC[C@@H](C(C)=C)[C@@]11CCC(C)=CC1</smiles> <smiles>C[C@@H]1CC[C@@H](C(C)=C)[C@@]11CCC(C)=CC1</smiles> is A spiro compound that is 1,8-dimethyl-4-(prop-1-en-2-yl)spiro[4.5]decane that has been dehydrogenated to introduce a double bond at position 8-9 (the 1R,4S,5R isomer). It has the role of volatile oil component .  It is also related to or classified as sesquiterpene  . It is also related to or classified as spiro compound .


The molecule <smiles>NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O</smiles> <smiles>NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O</smiles> is A tetracyclic antibacterial agent derived from neomycin, being a glycoside ester of neamine and neobiosamine C. It is also related to or classified as aminoglycoside .


The molecule <smiles>NCC(O)c1ccc(O)c(O)c1</smiles> <smiles>NCC(O)c1ccc(O)c(O)c1</smiles> is A catecholamine in which C-1 of the aminoethyl side-chain is hydroxy-substituted. It has the role of human xenobiotic metabolite . It is also related to or classified as catecholamine  .


The molecule <smiles>NC1=NC=NC2=C1NC(N2[C@@H]3O[C@H](COP(=O)(OP(=O)(OP(=O)([O-])[O-])[O-])[O-])[C@@H](O)C3)=O</smiles> <smiles>NC1=NC=NC2=C1NC(N2[C@@H]3O[C@H](COP(=O)(OP(=O)(OP(=O)([O-])[O-])[O-])[O-])[C@@H](O)C3)=O</smiles> is major microspecies at pH 7.3. It is also related to or classified as purine deoxyribonucleoside triphosphate .


The molecule <smiles>CC12CC3CC(C1)(CC(C3)(C2)[NH3+])C</smiles> is an organic cation that is the conjugate acid of memantine obtained by protonation of the primary amino function. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a memantine.


The molecule <smiles>CC1(C)Oc2ccc3C[C@@H](COc3c2C=C1)c1ccc(O)cc1O</smiles> <smiles>CC1(C)Oc2ccc3C[C@@H](COc3c2C=C1)c1ccc(O)cc1O</smiles> is A member of the class of  hydroxyisoflavans that is (R)-isoflavan substituted by hydroxy groups at positions 2' and 4' and a 2,2-dimethyl-2H-pyran group across positions 7 and 8 respectively. It has the role of antiplasmodial drug . It is also related to or classified as hydroxyisoflavans .


The molecule <smiles>CC(C)=CCc1c(O)cc(O)c(C(=O)\C=C\c2ccc(O)cc2)c1O</smiles> <smiles>CC(C)=CCc1c(O)cc(O)c(C(=O)\C=C\c2ccc(O)cc2)c1O</smiles> is A member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 4, 2', 4', and 6'  and a 3-methylbut-2-en-1-yl group at position 3'. It has the role of plant metabolite . Its functional parent is trans-chalcone . It is a conjugate acid of desmethylxanthohumol(1-) . It is also related to or classified as 2-acyl-4-prenylphloroglucinol  . It is also related to or classified as chalcones  .


The molecule <smiles>C12C(C3=C(C=C(N3[B-]([N+]1=C(C=C2C)C)(F)F)C)C)C</smiles> <smiles>C12C(C3=C(C=C(N3[B-]([N+]1=C(C=C2C)C)(F)F)C)C)C</smiles> is A BODIPY dye in which the 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene  skeleton is substituted at positions 1, 3, 5, 7, and 8 by methyl groups. It is used as a stain for neutral lipds and as a tracer for oil and other nonpolar lipids. It is also related to or classified as BODIPY dye .


The molecule <smiles>CC1CC(CN(C1)CCCNC(=O)C2CCN(CC2)C3=NC=NC4=C3SC5=CC=CC(=C54)F)C</smiles> <smiles>CC1CC(CN(C1)CCCNC(=O)C2CCN(CC2)C3=NC=NC4=C3SC5=CC=CC(=C54)F)C</smiles> is N-[3-(3,5-dimethyl-1-piperidinyl)propyl]-1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-4-piperidinecarboxamide. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>[NH3+]C1CCOC1=O</smiles> <smiles>[NH3+]C1CCOC1=O</smiles> is the conjugate acid of homoserine lactone; major species at pH 7.3. It is a conjugate acid of homoserine lactone . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>C=12C(=C3C(=CC(=C(C3=CC1CC(OC2=O)CC(OC)=O)C=4C5=CC6=C(C(=C5C(=CC4OC)O)O)C(OC(C6)CC(OC)=O)=O)OC)O)O</smiles> <smiles>C=12C(=C3C(=CC(=C(C3=CC1CC(OC2=O)CC(OC)=O)C=4C5=CC6=C(C(=C5C(=CC4OC)O)O)C(OC(C6)CC(OC)=O)=O)OC)O)O</smiles> is A binaphthopyran resulting from the formal oxidative dimerisation at position 6 of two molecules of methyl (9,10-dihydroxy-7-methoxy-1-oxo-3,4-dihydro-1H-naphtho[2,3-c]pyran-3-yl)acetate.  It is also related to or classified as methyl ester  . It is also related to or classified as polyketide  . It is also related to or classified as phenols  . It is also related to or classified as binaphthopyran , aromatic ether , ring assembly .


The molecule <smiles>OC[C@@H](O)[C@@H](\C=C\c1ccc(O)cc1)c1ccc(O)cc1</smiles> <smiles>OC[C@@H](O)[C@@H](\C=C\c1ccc(O)cc1)c1ccc(O)cc1</smiles> is A major heartwood norlignan characterised by a core trans-3-p-hydroxyphenyl-1-phenylpropene structural unit. It is also related to or classified as norlignan .


The molecule <smiles>O(C(C(OC(=O)C)C(OC(=O)C)C#N)C(OC(=O)C)COC(=O)C)C(=O)C</smiles> <smiles>O(C(C(OC(=O)C)C(OC(=O)C)C#N)C(OC(=O)C)COC(=O)C)C(=O)C</smiles> is 2,3-di(acetyloxy)-3-cyano-1-[1,2-di(acetyloxy)ethyl]propyl acetate. Its functional parent is hexacarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>COc1cc(O)c(CC=C(C)C)c(O)c1C(=O)\C=C\c1ccc(O)cc1</smiles> <smiles>COc1cc(O)c(CC=C(C)C)c(O)c1C(=O)\C=C\c1ccc(O)cc1</smiles> is A member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 4, 2' and 4', a methoxy group at position 6' and a prenyl group at position 3'. Isolated from Humulus lupulus, it induces apoptosis in human malignant glioblastoma cells. It has the role of antiviral agent . It has the role of metabolite . It has the role of antineoplastic agent . It has the role of EC 2.3.1.20 (diacylglycerol O-acyltransferase) inhibitor . It has the role of anti-HIV-1 agent . It has the role of apoptosis inducer . It is a conjugate acid of xanthohumol(1-) . It is also related to or classified as chalcones  . It is also related to or classified as polyphenol , aromatic ether .


The molecule <smiles>CCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C</smiles> is a cholesterol ester obtained by the formal condensation of the hydroxy group of cholesterol with the carboxy group of myristic acid. It has a role as a mouse metabolite.


The molecule <smiles>[C@@H]1(CCC(C[C@@H](C(O[C@H]([C@@H](C=CC(O1)=O)O)C)=O)C2([C@H]3CC(CC[C@@H](OC(C=C[C@H]([C@@H](OC3=O)C)O)=O)C)=O)C(O[C@H](CC2=O)C)=O)=O)C</smiles> <smiles>[C@@H]1(CCC(C[C@@H](C(O[C@H]([C@@H](C=CC(O1)=O)O)C)=O)C2([C@H]3CC(CC[C@@H](OC(C=C[C@H]([C@@H](OC3=O)C)O)=O)C)=O)C(O[C@H](CC2=O)C)=O)=O)C</smiles> is A macrodiolide consisting of two (3E,5R,6S,9R,14S)-5-hydroxy-6,14-dimethyl-2,8,11-trioxo-1,7-dioxacyclotetradec-3-en-9-yl attached to position 1 of (6S)-6-methyldihydro-2H-pyran-2,4(3H)-dione. Isolated from a culture of Acaulium sp. H-JQSF associated with the isopod Armadillidium vulgare. It has the role of bone density conservation agent . It has the role of osteogenesis regulator .   It is also related to or classified as secondary alcohol  . It is also related to or classified as triketone , macrodiolide , cyclic ketone .


The molecule <smiles>CCCN1C[C@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C)OC[C@@H]1C)C)OC)C</smiles> <smiles>CCCN1C[C@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C)OC[C@@H]1C)C)OC)C</smiles> is N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-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>CC(C)CCCC(C)CCCC(C)CCCC(C)CC(=O)O</smiles> is a branched-chain saturated fatty acid consisting of hexadecanoic acid carrying methyl substituents at positions 3, 7, 11 and 15. It is a branched-chain saturated fatty acid, a long-chain fatty acid and a methyl-branched fatty acid. It derives from a hexadecanoic acid. It is a conjugate acid of a phytanate. It derives from a hydride of a phytane.


The molecule <smiles>Cl[H].Cl[H].NCCN</smiles> <smiles>Cl[H].Cl[H].NCCN</smiles> is A hydrochloride that is the dihydrochloride of ethylenediamine. It has the role of allergen . Its functional parent is ethylenediamine . It is also related to or classified as hydrochloride .


The molecule <smiles>C(OC[C@@H](C([O-])=O)[NH3+])(CCC([O-])=O)=O</smiles> <smiles>C(OC[C@@H](C([O-])=O)[NH3+])(CCC([O-])=O)=O</smiles> is an alpha-amino-acid anion that is the conjugate base of O-succinyl-L-serine having anionic carboxy groups and a protonated amino group; major species at pH 7.3. It is also related to or classified as alpha-amino-acid anion , dicarboxylic acid anion .


The molecule <smiles>C1=CC=C(C=C1)C=CC(=O)NC(=S)NNC(=O)CC2=CC=CS2</smiles> <smiles>C1=CC=C(C=C1)C=CC(=O)NC(=S)NNC(=O)CC2=CC=CS2</smiles> is N-[[(1-oxo-2-thiophen-2-ylethyl)hydrazo]-sulfanylidenemethyl]-3-phenyl-2-propenamide. Its functional parent is cinnamic acid . It is also related to or classified as olefinic compound .


The molecule <smiles>OP([O-])(=O)OP([O-])([O-])=O</smiles> <smiles>OP([O-])(=O)OP([O-])([O-])=O</smiles> is A trivalent inorganic anion obtained by removal of all three protons from diphosphoric acid. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is a conjugate acid of diphosphate(4-) . It is also related to or classified as diphosphate ion , trivalent inorganic anion .


The molecule <smiles>C=12C(=C3C(=CC(=CC3=CC1C=C(OC2=O)CC(C)=O)O)O)O</smiles> <smiles>C=12C(=C3C(=CC(=CC3=CC1C=C(OC2=O)CC(C)=O)O)O)O</smiles> is this is compound 4 in pmid:31045362.  It is also related to or classified as phenols  . It is also related to or classified as naphtho-alpha-pyrone , heptaketide .


The molecule <smiles>C(CCCCCCC(CC(=O)O)O)CCCCCCO</smiles> is a dihydroxy monocarboxylic acid that consists of palmitic acid bearing two hydroxy substituents at positions 3 and 16. It is a dihydroxy monocarboxylic acid, a 3-hydroxy fatty acid and an omega-hydroxy-long-chain fatty acid. It derives from a 16-hydroxyhexadecanoic acid. It is a conjugate acid of a 3,16-dihydroxyhexadecanoate.


The molecule <smiles>O=C1N[C@H](C(=O)N[C@H]1C(C)C)CC(C)C</smiles> <smiles>O=C1N[C@H](C(=O)N[C@H]1C(C)C)CC(C)C</smiles> is Cyclo(L-Val-L-Leu). Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>OCC(=O)[C@H](O)[C@H](O)[C@@H](O)COP(O)(O)=O</smiles> <smiles>OCC(=O)[C@H](O)[C@H](O)[C@@H](O)COP(O)(O)=O</smiles> is the open chain form of L-tagatose 6-phosphate. It is a conjugate acid of keto-L-tagatose 6-phosphate(2-) . It is also related to or classified as L-tagatose 6-phosphate  .


The molecule <smiles>O1[C@@H]([C@@H](O)C(O)C(O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)CO</smiles> <smiles>O1[C@@H]([C@@H](O)C(O)C(O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)CO</smiles> is Quercetin-3-beta-D-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C1COC(=CO1)C2=NN=C(O2)NC(=O)C3=CC=C(C=C3)Cl</smiles> <smiles>C1COC(=CO1)C2=NN=C(O2)NC(=O)C3=CC=C(C=C3)Cl</smiles> is 4-chloro-N-[5-(2,3-dihydro-1,4-dioxin-5-yl)-1,3,4-oxadiazol-2-yl]benzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>CCOC(=O)C1=CC(=C(NC1=O)N2CCN(CC2)C3=CC=C(C=C3)OC)C#N</smiles> <smiles>CCOC(=O)C1=CC(=C(NC1=O)N2CCN(CC2)C3=CC=C(C=C3)OC)C#N</smiles> is 5-cyano-6-[4-(4-methoxyphenyl)-1-piperazinyl]-2-oxo-1H-pyridine-3-carboxylic acid ethyl ester. It is also related to or classified as piperazines , pyridines .


The molecule <smiles>CC(C)n1c(\C=C\[C@@H](O)C[C@@H](O)CC(O)=O)c(-c2ccc(F)cc2)c2ccccc12</smiles> <smiles>CC(C)n1c(\C=C\[C@@H](O)C[C@@H](O)CC(O)=O)c(-c2ccc(F)cc2)c2ccccc12</smiles> is A (6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid diastereoisomer in which the stereocentres beta- and delta- to the carboxy group have R and S configuration, respectively. The drug fluvastatin is an equimolar mixture of this compound and its enantiomer. It is a conjugate acid of (3R,5S)-fluvastatin(1-) . It is also related to or classified as (6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid  . It is also related to or classified as statin (synthetic) .


The molecule <smiles>CN(CC([O-])=O)C(=[NH2+])NP([O-])([O-])=O</smiles> <smiles>CN(CC([O-])=O)C(=[NH2+])NP([O-])([O-])=O</smiles> is dianion of N-phosphocreatine arising from deprotonation of the phospho and carboxy groups and protonation of the guanidino group; major species at pH 7.3. It has the role of human metabolite . It is also related to or classified as organic phosphoramidate anion .


The molecule <smiles>CC(C)(C(=O)O)O/N=C(/C1=NSC(=N1)N)\\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)C[N+]4=CC(=C(N4C)N)NC(=O)NCCN)C(=O)[O-]</smiles> is a fifth-generation cephalosporin antibiotic having (5-amino-4-{[(2-aminoethyl)carbamoyl]amino}-1-methyl-1H-pyrazol-2-ium-2-yl)methyl and [(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino side groups located at positions 3 and 7 respectively; developed for the treatment of infections with gram-negative bacteria that have become resistant to conventional antibiotics. It is a cephalosporin and a member of thiadiazoles.


The molecule <smiles>OCC(=O)[C@@H](O)[C@@H](O)[C@H](O)COP(O)(O)=O</smiles> <smiles>OCC(=O)[C@@H](O)[C@@H](O)[C@H](O)COP(O)(O)=O</smiles> is A D-tagatose 6-phosphate that is in the open-chain keto-form. Its functional parent is keto-D-tagatose . It is a conjugate acid of keto-D-tagatose 6-phosphate(2-) . It is also related to or classified as D-tagatose 6-phosphate .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCCC(C(=O)O)O</smiles> is a 2-hydroxy fatty acid that is (11Z)-icos-11-enoic acid which carries a hydroxy group at position 2. It is a 2-hydroxy fatty acid, a hydroxy monounsaturated fatty acid and a long-chain fatty acid. It derives from an (11Z)-icos-11-enoic acid. It is a conjugate acid of a 2-hydroxygondoate.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)N)O</smiles> is a member of the class of chitobioses consisting of N-acetyl-D-glucosamine having a beta-D-glucosaminyl residue attached at the 4-position. It is a conjugate base of a beta-D-glucosaminyl-(1->4)-N-acetyl-D-glucosamine(1+).


The molecule <smiles>C(/C=C/C(=O)C(=O)[O-])C(=O)[O-]</smiles> is the oxo dicarboxylate dianion that is hex-3-enedioate oxo-substituted at C-2; the stereochemistry of the C=C double bond is unspecified. It is a conjugate base of a 2-oxohex-3-enedioic acid.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](OC1O)CO)O)O</smiles> is the D-enantiomer of N-acetylgalactosamine. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a N-acetyl-D-hexosamine and a N-acetylgalactosamine.


The molecule <smiles>O1[C@H]([C@H](NC(=O)C)[C@@H](O)C[C@]1(OC[C@H]2OC(O)[C@H](NC(=O)C)[C@@H](O)[C@@H]2O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> <smiles>O1[C@H]([C@H](NC(=O)C)[C@@H](O)C[C@]1(OC[C@H]2OC(O)[C@H](NC(=O)C)[C@@H](O)[C@@H]2O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is an amino disaccharide consisting of N-acetylneuraminic acid and D-glucopyranose residues joined in sequence by a (1->6) glycosidic bond. It is also related to or classified as acetamides , amino disaccharide , neuraminic acids .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)NC(=O)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)NC(=O)C)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)NC(=O)C)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a sialohexaosylceramide consisting of a branched heptasaccharide made up from one sialyl residue, two galactose residues, two N-acetylgalactosamine residues, one N-acetylglucosamine residue and a glucose residue at the reducing end attached to N-stearoylsphingosine via a beta-linkage.