mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>[Cl+]</smiles> is chlorine(1+). It is also related to or classified as monoatomic monocation . It is also related to or classified as monoatomic chlorine.
The molecule <smiles>C\C=C\C=C\C=C\C(=O)C(C)[C@@H](O)CCO</smiles> is an olefinic compound that is (6E,8E,10E)-dodeca-6,8,10-trien-5-one substituted by a hydroxy group at positions 1 and 3S, and by a methyl group at position 4. It is a polyketide synthesized by a silent biosynthetic gene cluster from Streptomyces lavendulae. It has the role of bacterial metabolite. It is also related to or classified as diol . It is also related to or classified as polyketide . It is also related to or classified as enone . It is also related to or classified as beta-hydroxy ketone, olefinic compound.
The molecule <smiles>OC1CN[C@@H](C1)C([O-])=O</smiles> is the L-alpha-amino acid anion that is the conjugate base of 4-hydroxy-L-proline, formed by proton loss from the carboxy group. It is the major microspecies present at pH > 10.6. It has the role of human metabolite. It is also related to or classified as L-alpha-amino acid anion . It is also related to or classified as 4-hydroxyprolinate .
The molecule <smiles>C1COCCC1CN2CC3(C2)[C@@H]([C@H](N3CC4=CN=CN=C4)CO)C5=CC=CC=C5</smiles> is [(2S,3R)-6-(4-oxanylmethyl)-3-phenyl-1-(5-pyrimidinylmethyl)-1,6-diazaspiro[3.3]heptan-2-yl]methanol. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=C(NC4=O)N)O)OP(=O)(OC[C@@H]5[C@H]([C@H]([C@@H](O5)N6C=NC7=C6N=C(NC7=O)N)O)OP(=O)(O1)O)O</smiles> is a cyclic purine dinucleotide that is the 3',5'-cyclic dimer of MP. It has a role as an immunomodulator and a signalling molecule. It is a guanyl ribonucleotide and a cyclic purine dinucleotide. It is a conjugate acid of a c-di-GMP(2-).
The molecule <smiles>C(CCCCCCCCCC)CCCCC(OP(O)(=O)O)=O</smiles> is an acyl monophosphate in which the acyl group is specified as hexadecanoyl (palmitoyl). Its functional parent is hexadecanoic acid. It is a conjugate acid of hexadecanoyl phosphate(2-). It is also related to or classified as acyl monophosphate .
The molecule <smiles>C(CCCCCSC)=NO</smiles> is an aliphatic aldoxime resulting from the formal condensation of 6-(methylsulfanyl)pentanal with hydroxylamine. It is also related to or classified as aliphatic aldoxime .
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC(=C3)OC)C(=O)N(C[C@H]1OC)C)C)CC4=CC=CC=C4F</smiles> is N-[(5S,6S,9S)-8-[(2-fluorophenyl)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]-3-methoxybenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COc1cc(C[C@@H]2c3c(CC[N@@+]2(C)CCCOC(=O)CCC(=O)OCCC[N@+]2(C)CCc4cc(OC)c(OC)c(OC)c4[C@H]2Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c(OC)c3OC)cc(OC)c1OC</smiles> is the (1R,2S,1'R,2'S)-diastereoisomer of doxacurium. It is also related to or classified as quaternary ammonium ion .  It is also related to or classified as diester . It is also related to or classified as succinate ester.
The molecule <smiles>COC1=CC=CC(=C1)CN2[C@@H]([C@@H](C23CN(C3)C(=O)C4CCCCC4)C5=CC=CC=C5)CO</smiles> is cyclohexyl-[(2S,3S)-2-(hydroxymethyl)-1-[(3-methoxyphenyl)methyl]-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]methanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=CC=CC=C3F</smiles> is N-[(5S,6R,9S)-8-[(2-fluorophenyl)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]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H]C(=O)C(O)=O</smiles> is A 2-oxo monocarboxylic acid that is acetic acid bearing an oxo group at the alpha carbon atom. It has the role of mouse metabolite. It has the role of Saccharomyces cerevisiae metabolite. It has the role of Escherichia coli metabolite. It has the role of human metabolite. It is a conjugate acid of glyoxylate.  It is also related to or classified as 2-oxo monocarboxylic acid . It is also related to or classified as aldehydic acid.
The molecule <smiles>C[N+](C)(C)CC#CCN1CCCC1=O</smiles> is oxotremorine M. It has the role of muscarinic agonist. It is also related to or classified as quaternary ammonium ion .
The molecule <smiles>COC1=CC=CC=C1C2=CC=C3[C@H]4[C@@H](CN3C2=O)[C@@H]([C@H](N4CC5CCCC5)C(=O)OC)CO</smiles> is (2S,3S,3aR,9bR)-1-(cyclopentylmethyl)-3-(hydroxymethyl)-7-(2-methoxyphenyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylic acid methyl ester. It is also related to or classified as alpha-amino acid ester .
The molecule <smiles>C[C@H](N1N=NC2=NC=C(N=C12)C1=CN(C)N=C1)C1=CN2C=CN=C2C=C1</smiles> is A member of the class of triazolopyrazines that is 1H-[1,2,3]triazolo[4,5-b]pyrazine substituted by (1S)-1-(imidazo[1,2-a]pyridin-6-yl)ethyl and 1-methyl-1H-pyrazol-4-yl groups at positions 1 and 6, respectively. It is a highly selective MET tyrosine kinase inhibitor that is approved in China for advanced NSCLC with MET exon 14 skipping mutations. It has the role of antineoplastic agent. It has the role of c-Met tyrosine kinase inhibitor. It is also related to or classified as pyrazoles, imidazopyridine, triazolopyrazine.
The molecule <smiles>OC1C[NH2+][C@@H](C1)C([O-])=O</smiles> is the amino acid zwitterion formed from 4-hydroxy-L-proline. It is the major microspecies present at pH 7.3. It has the role of human metabolite. It is also related to or classified as 4-hydroxyproline zwitterion .
The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@H](COP(=O)(O)O)O)O)O)O)O</smiles> is a galactosylglycerol phosphate compond having an alpha-D-galactosyl residue attached to the 1-position of an sn-glycerol 3-phosphate It is a conjugate acid of a 1-alpha-D-galactosyl-sn-glycerol 3-phosphate(2-).
The molecule <smiles>C1=CC2=C(C(=C1)Cl)NC=C2C(C(C3=CNC4=C3C=CC=C4Cl)C(=N)C(=O)O)C(=N)C(=O)O</smiles> is a zwitterion that is derived from 3,4-bis(7-chloroindol-3-yl)-2,5-diiminohexanedioic acid by deprotonation of both carboxylic acid groups and protonation of both amino groups; major species at pH 7.3. It is a tautomer of a 3,4-bis(7-chloroindol-3-yl)-2,5-diiminohexanedioic acid.
The molecule <smiles>S(C(=O)CCCCC[C@@H]1[C@@H](C(C=C1)=O)C/C=C\CC)CCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O</smiles> is an oxo fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxylic acid group of (9S,13S)-1a,1b-dinor-12-oxo-10,15-phytodienoic acid. Its functional parent is 6-{(1S,5S)-4-oxo-5-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-yl}hexanoic acid. It is a conjugate acid of (9S,13S)-1a,1b-dinor-12-oxo-10,15-phytodienoyl-CoA(4-). It is also related to or classified as unsaturated fatty acyl-CoA, oxo-fatty acyl-CoA.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3=NC=CN=C3</smiles> is 2-methoxy-N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(2-pyrazinyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O1C(OC2=C(C(OC)=C(C(O)=C2)CC=C(C)C)CC(=O)C3=C(O)C=C(O)C=C3)C(O)C(O)C(O)C1C(O)=O</smiles> is 6-{2-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]-5-hydroxy-3-methoxy-4-(3-methylbut-2-en-1-yl)phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid. It is also related to or classified as glycoside . It is also related to or classified as stilbenoid.
The molecule <smiles>C(\CCCCCSC)=N/O</smiles> is A 6-methylthiohexanal oxime in which the oxime moiety has E configuration.  It is also related to or classified as 6-(methylsulfanyl)hexanal oxime . It is also related to or classified as omega-(methylsulfanyl)-(E)-alkanal oxime.
The molecule <smiles>C[C@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)CC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C</smiles> is N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-phenylacetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H]B([H])[H]</smiles> is the simplest borane, consisting of a single boron atom carrying three hydrogens. It is also related to or classified as boranes, mononuclear parent hydride.
The molecule <smiles>CCC(=O)C(=O)O</smiles> is a 2-oxo monocarboxylic acid that is the 2-oxo derivative of butanoic acid. It is a 2-oxo monocarboxylic acid and a short-chain fatty acid. It derives from a butyric acid. It is a conjugate acid of a 2-oxobutanoate.
The molecule <smiles>CC[C@@H]1[C@H](/C=C/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H](/C=C/C(=O)O1)C)O[C@H]2[C@@H]([C@H](C[C@H](O2)C)[NH+](C)C)O)C)C)CO[C@H]3[C@@H]([C@@H]([C@@H]([C@H](O3)C)O)O)O</smiles> is a mycinamicin cation that is the conjugate acid of mycinamicin VI, obtained by protnation of the tertiary amino group.
The molecule <smiles>C\C(=C/C([O-])=O)C(=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 acyl-CoA oxoanion arising from deprotonation of the phosphate, diphosphate and carboxylic acid functions of mesaconyl-CoA. It is also related to or classified as omega-carboxy-(fatty acyl)-CoA(5-) . It is also related to or classified as omega-carboxyacyl-CoA(5-) .
The molecule <smiles>[C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC[C@@H]([C@@H]([C@@H](CCCC(NCCCCCCC=2C=CC=CC2)=O)O)O)NC(CCCCCCC)=O</smiles> is A synthetic alpha-galactosylsphingamide in which the galactose ring carries a (2S,3S,4R)-3,4-dihydroxy-2-(octanoylamino)-8-oxo-8-[(6-phenylhexyl)amino]octyl moiety at O-1. It is also related to or classified as alpha-galactosylsphingamide.
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COP(O)(=O)O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)OC1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> is A UDP-amino sugar that is UDP-N-acetyl-D-glucosamine having an beta-D-galactose-1-phospho moiety attached at position 6. Its functional parent is UDP-D-glucosamine. It is a conjugate acid of UDP-N-acetyl-6-(D-galactose-1-phosphonato)-D-glucosamine(3-). It is also related to or classified as UDP-amino sugar.
The molecule <smiles>CC1=C(C(C(=C(O1)N)C#N)C2=CC3=C(C=C2)OCO3)C(=O)OCCOC</smiles> is 6-amino-4-(1,3-benzodioxol-5-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylic acid 2-methoxyethyl ester. It is also related to or classified as 2-methoxyethyl ester . It is also related to or classified as benzodioxoles.
The molecule <smiles>OC[C@@H](O)[C@H](O)[C@@H](O)C(=O)COP(O)(O)=O</smiles> is D-sorbose 1-phosphate. Its functional parent is D-sorbose. It is also related to or classified as sorbose 1-phosphate.
The molecule <smiles>CC(C)(C)NC1=NC(=NC(=N1)SC)NC(C)(C)C</smiles> is a diamine. It has a role as an antifouling biocide and a metabolite. It derives from a hydride of a 1,3,5-triazine.
The molecule <smiles>C1=CC(=C(C=C1Cl)Cl)C(CN2C=NC=N2)COC(C(F)F)(F)F</smiles> is a member of the class of triazoles that is 1,2,4-triazole substituted at position 1 by a 2-(2,4-dichlorophenyl)-3-(1,1,2,2-tetrafluoroethoxy)propyl group. It is a member of triazoles, a dichlorobenzene, an ether and an organofluorine compound.
The molecule <smiles>S(C(=O)CCCCC[C@@H]1[C@@H](C(CC1)=O)C/C=C\CC)CCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O</smiles> is an oxo fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxylic acid group of (9S,13S)-1a,1b-dinor-10,11-dihydro-12-oxo-15-phytoenoic acid. It is a conjugate acid of (9S,13S)-1a,1b-dinor-10,11-dihydro-12-oxo-15-phytoenoyl-CoA(4-). It is also related to or classified as unsaturated fatty acyl-CoA, oxo-fatty acyl-CoA.
The molecule <smiles>CCN(C[C@@H]1[C@H]([C@H](N1C(=O)COC)CO)C2=CC=CC=C2)S(=O)(=O)C</smiles> is N-ethyl-N-[[(2S,3R,4S)-4-(hydroxymethyl)-1-(2-methoxy-1-oxoethyl)-3-phenyl-2-azetidinyl]methyl]methanesulfonamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>[H]C(=O)CCl</smiles> is acetaldehyde substituted at C-2 by chlorine. Its functional parent is acetaldehyde. It is also related to or classified as organochlorine compound .
The molecule <smiles>C=12[C@@]34[C@@]5([C@H](N(C)CC3)CC1C=CC(=C2O[C@H]4C(=O)CC5)OC)O.Cl</smiles> is A hydrochloride obtained by reaction of oxycodone with one molar equivalent of hydrochloric acid.  It is a moderately potent opioid analgesic, generally used for relief of moderate to severe pain. It has the role of opioid analgesic. It has the role of antitussive. It has the role of mu-opioid receptor agonist. It is also related to or classified as hydrochloride.
The molecule <smiles>OB(O)c1ccccc1</smiles> is phenylboronic acid. Its functional parent is boronic acid. It is also related to or classified as boronic acids .
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)COC(=O)/C=C/C5=CC=C(O)C=C5</smiles> is 6''-O-p-Coumaroyltrifolin. It is also related to or classified as glycoside . It is also related to or classified as flavonoid .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a sphingomyelin d18:1 obtained by formal condensation of the carboxy group of pentacosanoic acid with the amino group of sphingosine. It is a sphingomyelin d18:1 and a sphingomyelin 43:1. It derives from a pentacosanoic acid.
The molecule <smiles>C1CSS[C@@H]1CCCCC(=O)OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O</smiles> is a lipoyl-AMP(1-) obtained by deprotonation of the phosphate OH group of (R)-lipoyl-AMP; major species at pH 7.3. It is a conjugate base of a (R)-lipoyl-AMP.
The molecule <smiles>S(CCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)C(CCCCCCCCCCCCCCCCCO[C@H]4[C@@H](C[C@H]([C@@H](O4)C)O)O)=O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#32-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-) .
The molecule <smiles>O[C@H](CCCCCCC)CC(O[C@H](CCCCCCC)CC([O-])=O)=O</smiles> is A 3-hydroxydecanoyl-3-hydroxydecanoate resulting from the deprotonation of the carboxy group of (R,R)-3-(3-hydroxydecanoyloxy)decanoic acid. The major species at pH 7.3. It is also related to or classified as 3-hydroxydecanoyl-3-hydroxydecanoate .
The molecule <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CCCCN3[C@H]2CO)C(=O)NC4=CC=C(C=C4)F</smiles> is LSM-40356. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CCCN1C[C@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=NC=CN=C3)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]-2-pyrazinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CN1C(=O)C(F)=C(NC2=C(F)C=C(I)C=C2)C2=C1N=CN(C[C@@H](O)CO)C2=O</smiles> is A member of the class of pyridopyrimidines that is pyrido[2,3-d]pyrimidine-4,7(3H,8H)-dione substituted by (2R)-2,3-dihydroxypropyl, (2-fluoro-4-iodophenyl)amino, fluoro, and methyl groups at positions 3, 5, 6, and 8, respectively. It is a non-ATP competitive allosteric inhibitor of MEK1/2. It has the role of antineoplastic agent. It has the role of anti-inflammatory agent. It has the role of apoptosis inducer. It has the role of EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is also related to or classified as primary alcohol . It is also related to or classified as diol . It is also related to or classified as secondary alcohol . It is also related to or classified as organoiodine compound . It is also related to or classified as pyridopyrimidine .   It is also related to or classified as monofluorobenzenes . It is also related to or classified as substituted aniline, secondary amino compound.
The molecule <smiles>C1=2C[C@@H]3[C@@]4(CCC([C@H]5[C@@]4(C1=C(C(=CC2)O)O5)CCN3CC6CC6)=O)O.Cl</smiles> is A hydrochloride obtained by reaction of oxycodone with one molar equivalent of hydrochloric acid. it is a mu-opioid receptor antagonist that is used to treat alcohol dependence. It has the role of central nervous system depressant. It has the role of mu-opioid receptor antagonist. It has the role of antidote to opioid poisoning. It is also related to or classified as hydrochloride.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)C(=O)NC4=CC5=C(C=C4)OCO5</smiles> is N-[(3S,9S,10S)-9-[[[(1,3-benzodioxol-5-ylamino)-oxomethyl]-methylamino]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]cyclohexanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(C)C[C@@H](C(=O)OC(C)(C)C)NC(=O)C1=C(NC=N1)C(=O)NCC2=CC=CC=C2</smiles> is (2S)-4-methyl-2-[[oxo-[5-[oxo-[(phenylmethyl)amino]methyl]-1H-imidazol-4-yl]methyl]amino]pentanoic acid tert-butyl ester. It is also related to or classified as tert-butyl ester . It is also related to or classified as leucine derivative.
The molecule <smiles>CC(C)C1=CC=C([C@@H](O)[C@H]1O)C([O-])=O</smiles> is conjugate base of cis-5,6-dihydroxy-4-isopropylcyclohexa-1,3-dienecarboxylic acid. It is also related to or classified as hydroxy monocarboxylic acid anion.
The molecule <smiles>CC(C1=CC=CC=C1)NC(=O)C2=CC=CC=C2N=CC3=C(C=CC4=CC=CC=C43)O</smiles> is a benzamide obtained by formal condensation of the carboxy group of 2-{[(2-hydroxy-1-naphthyl)methylene]amino}benzoic acid with the amino group of 1-phenylethylamine. It has a role as an anti-inflammatory agent, an EC 3.5.1.98 (histone deacetylase) inhibitor and a Sir2 inhibitor. It is a member of benzamides, an aldimine and a member of naphthols. It derives from an anthranilic acid.
The molecule <smiles>COC1=C(C=CC(=C1)/C=C/CO)OC(CO)C(C2=CC(=C(C=C2)O)OC)O</smiles> is a guaiacyl lignin that is guaiacylglycerol in which the hydrogen on the 2-hydroxy function has been replaced by a beta-coniferyl group. It has a role as a plant metabolite and a bacterial metabolite. It is a guaiacyl lignin, a monomethoxybenzene, a member of phenols, a primary alcohol and a secondary alcohol. It derives from a guaiacylglycerol and a coniferol.
The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O</smiles> is A branched trisaccharide comprising beta-D-galactose (at the reducing end), to which are linked (1->2) and (1->6) alpha-D-galactosyl residues. It is also related to or classified as galactotriose.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(O)CCC</smiles> is A secondary fatty alcohol that is hexacosane substituted by a hydroxy group at position 4. It is also related to or classified as secondary fatty alcohol . It is also related to or classified as hexacosanol.
The molecule <smiles>O[C@@H]1[C@H]([C@H](O[C@@H]([C@@H]1O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)N)C(O)=O)O[C@@H]4[C@H](O)[C@H](O[C@@]([C@H]4O)([C@@H](OP(=O)(OCCN)O)CO[C@H]5O[C@@]([C@H]([C@@H]([C@@H]5O)O)O)([C@@H](O)CO)[H])[H])O[C@@H]6[C@H](O)[C@H](O[C@@]([C@H]6O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)([C@@H](O)CO)[H])O[C@@H]8[C@@H](C[C@@](O[C@@]8([C@H](O)CO[C@@H]9[C@@H]([C@H]([C@H](CO9)N)O)O)[H])(C(O)=O)O)O[C@@]%10(C[C@H]([C@H]([C@](O%10)([C@H](O)CO)[H])O)O)C(O)=O)O[C@H]%11O[C@@]([C@H]([C@@H]([C@@H]%11O[C@H]%12O[C@@]([C@H]([C@@H]([C@@H]%12O)O)O)([C@@H](O)CO)[H])O)O)([C@H](O)CO)[H]</smiles> is an oligosaccharide derivative that is a dodecasaccharide derivative, the oligosaccharide portion of the Proteus penneri strain 26 lipopolysaccharide (LPS) core region. It is also related to or classified as oligosaccharide derivative.
The molecule <smiles>C[C@H]1CN[C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)CC(F)(F)F)C(=O)N(C[C@@H]1OC)C)C</smiles> is 2,2,2-trifluoro-N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(C)C(CCC(C)CC(=O)[O-])O</smiles> is a hydroxy fatty acid anion that is the conjugate base of 6-hydroxy-3,7-dimethyloctanoic acid, arising from deprotonation of the carboxy group; major species at pH 7.3. It derives from an octanoate. It is a conjugate base of a 6-hydroxy-3,7-dimethyloctanoic acid.
The molecule <smiles>[H][Al]([H])[H]</smiles> is alumane. It is also related to or classified as aluminium hydride, mononuclear parent hydride.
The molecule <smiles>[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2[NH3+])C([O-])=O</smiles> is zwitterionic form of 6-aminopenicillanic acid arising from migration of a proton from the carboxy group to the 6-amino group; major species at pH 7.3. It is a conjugate acid of 6-aminopenicillanate. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>CC(C)CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is a methyl-branched fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 4-methylpentanoic acid. It is a methyl-branched fatty acyl-CoA and a short-chain fatty acyl-CoA. It derives from an isocaproic acid. It is a conjugate acid of a 4-methylpentanoyl-CoA(4-).
The molecule <smiles>C1CN(CCN1CC(C(C2=CC=CC=C2)C3=CC=CC=C3)O)C4=CC(=CC=C4)Cl</smiles> is an N-alkylpiperazine that is 1-(3-chlorophenyl)piperazine carrying a 3,3-diphenyl-2-hydroxyprop-1-yl group at position 4. A selective h5-HT1D antagonist, displaying 60-fold selectivity over h5-HT1B, and exhibiting little or no affinity for a range of other receptor types. It has a role as a serotonergic antagonist. It is a N-alkylpiperazine, a N-arylpiperazine, a secondary alcohol and a member of monochlorobenzenes. It is a conjugate base of a 4-(3-chlorophenyl)-1-(2-hydroxy-3,3-diphenylpropyl)piperazin-1-ium(1+).
The molecule <smiles>C[C@@H]1CN(C(=O)C2=CC=CC(=C2OCC[C@@H]3CC[C@@H]([C@H](O3)CN(C1=O)C)OC)C#N)C</smiles> is LSM-13827. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[Li][H]</smiles> is an alkali metal hydride where the metal is specified as lithium. It is also related to or classified as lithium hydrides.
The molecule <smiles>CCN1OCC(NC(=O)C2=C(C)C=C(C=C2)C2=NOC(C2)(C2=CC(Cl)=C(F)C(Cl)=C2)C(F)(F)F)C1=O</smiles> is A member of the class of isoxazoles that is 4,5-dihydro-1,2-oxazole substituted by 4-[(2-ethyl-3-oxo-1,2-oxazolidin-4-yl)carbamoyl]-3-methylphenyl, trifluoromethyl, and 3,5-dichloro-4-fluorophenyl groups at positions 3, 5, and 5, respectively. It is also related to or classified as secondary carboxamide . It is also related to or classified as dichlorobenzene .  It is also related to or classified as isoxazoles .  It is also related to or classified as monofluorobenzenes . It is also related to or classified as toluenes, oxazolidinone.
The molecule <smiles>C1=C(C=C2C(=C1)B(OC2)O)OC3=CC=C(C=C3)C#N</smiles> is A member of the class of benzoxaboroles that is 5-hydroxy-1,3-dihydro-2,1-benzoxaborole in which the phenolic hydrogen has been replaced by a 4-cyanophenyl group. A phosphodiesterase 4 inhibitor that is used for treatment of mild to moderate atopic dermatitis in children and adults. It has the role of non-steroidal anti-inflammatory drug. It has the role of antipsoriatic. It has the role of phosphodiesterase IV inhibitor. It is also related to or classified as nitrile . It is also related to or classified as aromatic ether, benzoxaborole.
The molecule <smiles>O=C(C1=C(O)C(=C(O)C=C1OC)CC)/C=C/C</smiles> is Phomalichenone A. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.