mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCCC(O)CCCCCCCC([O-])=O</smiles> is A hydroxy fatty acid anion that is the conjugate base of 9-hydroxylauric acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as medium-chain fatty acid anion . It is also related to or classified as hydroxy fatty acid anion.
The molecule <smiles>CN1CCC2=CC(=C(C=C2[C@@H]1CC3=CC=C(C=C3)O)O)OC</smiles> is the (S)-enantiomer of N-methylcoclaurine. It has a role as a mouse metabolite. It is a conjugate base of a (S)-N-methylcoclaurinium(1+). It is an enantiomer of a (R)-N-methylcoclaurine.
The molecule <smiles>CCCCCCCCCCCCCC/C=C/C(=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 an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of trans-2-heptadecenoyl-CoA; major species at pH 7.3. It is a monounsaturated fatty acyl-CoA(4-) and a 2,3-trans-enoyl CoA(4-). It is a conjugate base of a trans-2-heptadecenoyl-CoA.
The molecule <smiles>CN1C=C(C2=CC=CC=C21)C3=C(C(=O)NC3=O)C4=CN(C5=CC=CC=C54)CCCSC(=N)N</smiles> is an imidothiocarbamic ester, a member of indoles and a member of maleimides. It has a role as an EC 2.7.11.13 (protein kinase C) inhibitor. It derives from a maleimide.
The molecule <smiles>O=C(N(C(C1=CC=C(OC)C=C1)C(=O)NCC2OCCC2)C3=CC=C(NC(=O)C)C=C3)CN4N=NC=5C4=CC=CC5</smiles> is CID 3191469. It has the role of anticoronaviral agent. It is also related to or classified as anilide . It is also related to or classified as acetamides.
The molecule <smiles>O1[C@@H](OC2=C3[C@@H](O)C[C@@H](OC3=C(C(O[C@@H]4OC([C@@H](O)[C@H](O)C4O)CO)=C2CO)C)C5=CC=C(OC)C=C5)C(O)[C@@H](O)[C@H](O)C1CO</smiles> is Triphyllin A. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CCCCCC(O)CCCCCCCC([O-])=O</smiles> is A hydroxy fatty acid anion that is the conjugate base of 9-hydroxymyristic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hydroxy fatty acid anion 14:0.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> is N-[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(C)NCC(COC1=CC=C(C=C1)CC(=O)N)O</smiles> is an ethanolamine compound having a (4-carbamoylmethylphenoxy)methyl group at the 1-position and an N-isopropyl substituent. It has a role as a beta-adrenergic antagonist, an anti-arrhythmia drug, an antihypertensive agent, a sympatholytic agent, a xenobiotic and an environmental contaminant. It is a member of ethanolamines, a monocarboxylic acid amide and a propanolamine.
The molecule <smiles>COC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2)O</smiles> is a hydroxybenzophenone that is benzophenone which is substituted at the 2- and 4-positions of one of the benzene rings by hydroxy and methoxy groups respectively. It has a role as a dermatologic drug, a protective agent, an ultraviolet filter, a xenobiotic and an environmental contaminant. It is a hydroxybenzophenone and a monomethoxybenzene.
The molecule <smiles>O=C1C2(C(C3C(C4(C(CC3)=CC(=O)C=C4)C)CC2)CC1)C</smiles> is 10,13-Dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione. It has the role of androgen. It is also related to or classified as 3-hydroxy steroid.
The molecule <smiles>C1=CC(=CC=C1/C=C/C2=C3[C@@H]([C@@H](OC3=CC(=C2)O)C4=CC=C(C=C4)O)C5=CC(=CC(=C5)O)O)O</smiles> is a stilbenoid that is the (2R,3S)-trans-stereoisomer of epsilon-viniferin, obtained by cyclodimerisation of trans-resveratrol. It is a member of 1-benzofurans, a polyphenol and a stilbenoid. It derives from a trans-resveratrol. It is an enantiomer of a (2S,3R)-trans-epsilon-viniferin.
The molecule <smiles>CCCCC(O)CCCCCCC([O-])=O</smiles> is A hydroxy fatty acid anion that is the conjugate base of 8-hydroxylauric acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as medium-chain fatty acid anion . It is also related to or classified as hydroxy fatty acid anion.
The molecule <smiles>CN1CCN(CC1)CCCOC2=C(C=C3C(=C2)N=CC(=C3NC4=CC(=C(C=C4Cl)Cl)OC)C#N)OC</smiles> is an aminoquinoline that is 4-[(2,4-dichloro-5-methoxyphenyl)amino]-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline bearing additional cyano and methoxy substituents at positions 3 and 6 respectively. It has a role as an antineoplastic agent and a tyrosine kinase inhibitor. It is a nitrile, a N-methylpiperazine, an aromatic ether, a tertiary amino compound, an aminoquinoline and a dichlorobenzene.
The molecule <smiles>C[Te](=O)(=O)[O-]</smiles> is a tellurium oxoanion that is the conjugate base of methanetelluronic acid. It is a conjugate base of a methyltelluronic acid.
The molecule <smiles>[H]C(CC)=CC(O)=O</smiles> is A pentenoic acid having the double bond at position 2. It is a conjugate acid of pent-2-enoate. It is also related to or classified as pentenoic acid, alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)OC3=CC=CC4=CC=CC=C43)N=N2)[C@@H](C)CO</smiles> is N-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylcarbamic acid 1-naphthalenyl ester. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)OCC(=O)O</smiles> is a carboxylic ester that is the carboxymethyl ester of indometacin. A non-steroidal anti-inflammatory drug, it is used in the treatment of rheumatoid arthritis, osteoarthritis, and low back pain, as well as for postoperative pain and inflammation. Its activity is due to both acemetacin and its major metabolite, indometacin. It has a role as a prodrug, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor, a non-steroidal anti-inflammatory drug and a non-narcotic analgesic. It is a N-acylindole, a monocarboxylic acid, a carboxylic ester, an indol-3-yl carboxylic acid and a member of monochlorobenzenes. It derives from an indometacin.
The molecule <smiles>CCCCC(O)CCCCCCCCC([O-])=O</smiles> is A hydroxy fatty acid anion that is the conjugate base of 10-hydroxymyristic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hydroxy fatty acid anion 14:0.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> is 4,4,4-trifluoro-N-[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide. 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)CC/C(=C/CC/C(=C/CC/C=C(/CC/C=C(/CCC(C(=C)C)C)\\C)\\C)/C)/C</smiles> is a triterpenoid obtained by methylation at positions 3 and 22 of squalene with concomitant double bond migration. It has a role as a metabolite. It derives from a squalene.
The molecule <smiles>C[Se]CCC(C(=O)O)N</smiles> is a selenoamino acid that is the selenium analogue of methionine. It has a role as a plant metabolite. It is a member of selenomethionines and a selenoamino acid.
The molecule <smiles>Clc1cc(Cl)c(Cl)c(c1)-c1cc(Cl)cc(Cl)c1Cl</smiles> is A hexachlorobiphenyl that is biphenyl in which the hydrogens at the 2, 3, and 5 positions of each of the benzene rings are replaced by chlorines. It is also related to or classified as trichlorobenzene . It is also related to or classified as hexachlorobiphenyl.
The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@@H]5[C@H](O4)OP(=O)(O5)O)O)O)O)N</smiles> is a ribose monophosphate. It derives from an ADP-D-ribose. It is a conjugate acid of an ADP-D-ribose 1'',2''-cyclic phosphate(3-).
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a phosphatidylethanolamine 36:3 zwitterion in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and (8Z,11Z,14Z)-icosatrienoyl respectively. It is a tautomer of a 1-hexadecanoyl-2-(8Z,11Z,14Z-icosatrienoyl)-sn-glycero-3-phosphoethanolamine.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)O</smiles> is a 1-acyl-sn-glycerol that has octadecanoyl (stearoyl) as the 1-acyl group. It has a role as a plant metabolite. It is a 1-acyl-sn-glycerol and a 1-monostearoylglycerol. It is an enantiomer of a 3-stearoyl-sn-glycerol.
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)NC3=C(C=C(C=C3)OC)OC)[C@@H](C)CO</smiles> is 3-(2,4-dimethoxyphenyl)-1-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C/C(=C\\[C@H]1[C@@H](CC2=CNC3=CC=CC1=C23)NC)/C=O</smiles> is an enal resulting from the oxidation of the primary alcohol group of chanoclavine-I to the corresponding aldehyde. It is an enal, an organic tricyclic compound, a secondary amino compound and an ergot alkaloid. It derives from a chanoclavine-I. It is a conjugate base of a chanoclavine-I aldehyde(1+).
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@@](COC(=O)CCCCCCC)(OC(=O)CCCCCCCCCCCCC)[H]</smiles> is A triacylglycerol 38:0 in which the acyl groups at positions 1, 2 and 3 are specified as octanoyl, tetradecanoyl and hexadecanoyl respectively. It has the role of Papio hamadryas metabolite. It is also related to or classified as triacylglycerol 38:0 . It is also related to or classified as triacyl-sn-glycerol .
The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H](C(O1)O)[NH3+])O)O)OP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion that is the conjugate base of D-galactosamine 6-phosphate, obtained by deprotonation of the phosphate OH groups and protonation of the 2-amino group. Major structure at pH 7.3. It has a role as an Escherichia coli metabolite. It is a conjugate base of a D-galactosamine 6-phosphate.
The molecule <smiles>C[C@@](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)(C(=O)[O-])O</smiles> is an acyl-CoA oxoanion arising from deprotonation of the phosphate, diphosphate and carboxylic acid functions of (3R)-citramalyl-CoA. It is a conjugate base of a (3R)-citramalyl-CoA.
The molecule <smiles>C(/C=C/C(O)=O)(O)=O.N1=CN=C2C(=C1N)N=CN2C[C@H](OC[P@](N[C@H](C(OC(C)C)=O)C)(=O)OC3=CC=CC=C3)C.N1=CN=C2C(=C1N)N=CN2C[C@H](OC[P@](N[C@H](C(OC(C)C)=O)C)(=O)OC3=CC=CC=C3)C</smiles> is A fumarate salt prepared from tenofovir alafenamide by reaction of one molecule of fumaric acid for every two molecules of tenofovir alafenamide. A prodrug for tenofovir, it is used in combination therapy for the treatment of HIV-1 infection. It has the role of antiviral drug. It has the role of prodrug. It has the role of HIV-1 reverse transcriptase inhibitor. It is also related to or classified as fumarate salt.
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=CC4=C(C=C3)N(CCO4)C)[C@@H](C)CO</smiles> is (8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methyl]amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC2[C@@H](CC(C[C@H]2O)(C(=O)O)O)O</smiles> is a cinnamate ester obtained by formal condensation of the carboxy group of sinapic acid with the 4-hydroxy group of (-)-quinic acid. It is a cinnamate ester and a quinic acid. It derives from a (-)-quinic acid and a trans-sinapic acid.
The molecule <smiles>CC(=O)O[C@@H]1C[C@@H]2[C@](C=CC(=O)C2(C)C)([C@@H]3[C@@]1([C@]45[C@H](O4)C(=O)[C@H]([C@@]5(CC3)C)C6=COC=C6)C)C</smiles> is a limonoid that is azadiradione with an epoxy group across positions 14 and 15. Isolated from Azadirachta indica it exhibits insecticidal activitry against mosquitoes. It has a role as an anti-inflammatory agent, an insecticide and a plant metabolite. It is an acetate ester, a cyclic terpene ketone, a member of furans, a limonoid, an epoxide and a pentacyclic triterpenoid. It derives from an azadiradione.
The molecule <smiles>CC1=CC(=O)CC([C@]1(/C=C/C(=C\\C(=O)O)/C)O)(C)C</smiles> is the naturally occurring (1'S)-(+) enantiomer of abscisic acid. It is an important sesquiterpenoid plant hormone which acts as a regulator of plant responses to environmental stresses such as drought and cold. It has a role as a plant hormone and a plant metabolite. It is a conjugate acid of a (+)-abscisate. It is an enantiomer of a (-)-abscisic acid.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 1-acyl-2-oleoyl-sn-glycerol-3-phosphate(2-) in which the 1-acyl group is also oleoyl. It is a 1-acyl-2-oleoyl-sn-glycero-3-phosphate and a dioleoyl phosphatidic acid. It is a conjugate acid of a 1,2-dioleoyl-sn-glycero-3-phosphate(2-).
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)NC3=CC4=C(C=C3)OCO4)N=N2)[C@@H](C)CO</smiles> is 3-(1,3-benzodioxol-5-yl)-1-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@]1(CC[C@H]2[C@@]3([C@@]1([C@@H]4[C@@H](O4)C(C5=C3C6=C(C2(C)C)C=CC=C6N5)(C)C)[N+]#[C-])O)C=C</smiles> is an ambiguine that consists of a 5,5,7,10,10-pentamethyl-4,5,5a,6a,6b,7,8,9,9a,10-decahydro-10dH-6-oxa-4-azacyclopropa[6,7]cyclohepta[1,2,3,4-mno]aceanthrylen-10d-ol skeleton with an ethenyl substituent at position 7 and an isocyano group at position 6b (the 5aS,6aR,6bR,7R,9aR,10dR stereoisomer). An antimicrobial agent isolated from the cyanobacterium strain Fischerella. It has a role as an antibacterial agent, an antifungal agent and a bacterial metabolite. It is an isocyanide, an epoxide, an organic heterohexacyclic compound, a tertiary alcohol and an ambiguine.
The molecule <smiles>CCN1C=C(C(=O)C2=CN=C(N=C21)N3CCCC3)C(=O)O</smiles> is a pyridopyrimidine that is 5-oxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylic acid, substituted at position 2 by a pyrrolidin-1-yl group and at position 8 by an ethyl group. A synthetic antibacterial which is used for the treatment of urinary tract and intestinal infections. It has a role as an antibacterial drug and a DNA synthesis inhibitor. It is a quinolone antibiotic, a member of pyrrolidines, a tertiary amino compound, a monocarboxylic acid and a pyridopyrimidine.
The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@H]5[C@H]([C@H](O[C@H]([C@@H]5O)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)O)O)CO)CO)O)CO)O)CO)O)O)O)O</smiles> is a polysaccharide derivative with a repeating unit consisting of beta-D-galactosyl, beta-D-galactosyl and beta-D-glucosyl residues linked sequentially (1->3) and (1->4), to the galactosyl residue at the non-reducing end of which is attached an N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl trisaccharide unit via a (1->3) linkage, with all repeating units being linked (1->6). Capsular polysaccharide of Streptococcus suis serotype 14.
The molecule <smiles>OC(NCCCCCCCC)CCC1=CC(OC)=C(O)C=C1</smiles> is Dihydoroferuloyl Octylamine. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>C=1OC(=CC1)C2OC(N(C2)C(C(Cl)Cl)=O)(C)C</smiles> is A member of the class of oxazolidines that is 2,2-dimethyl-1,3-oxazolidine which is substituted by a dichloroacetyl group at position 3 and by a furan-2-yl group at position 5. It is also related to or classified as tertiary carboxamide .  It is also related to or classified as organochlorine compound . It is also related to or classified as furans, oxazolidines.
The molecule <smiles>Oc1c(Cl)cc(c(Cl)c1Cl)-c1cc(Cl)c(Cl)cc1Cl</smiles> is 2,2',3,4',5,5'-Hexachloro-4-biphenylol.  It is also related to or classified as trichlorobenzene . It is also related to or classified as biphenyls.
The molecule <smiles>COC(=O)CC1=CC=C(C=C1)O</smiles> is a methyl ester resulting from the formal condensation of the carboxy group of 4-hydroxyphenylacetic acid with methanol. It has been isolated from Penicillium chrysogenum. It has a role as a Penicillium metabolite. It is a member of phenols and a methyl ester. It derives from a 4-hydroxyphenylacetic acid.
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)CCC(F)(F)F</smiles> is 4,4,4-trifluoro-N-[[(3S,9S,10R)-12-[(2S)-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-methylbutanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=CCNC1=C2C(=NC(=N1)SC)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)C</smiles> is a nucleoside analogue in which adenosine has been modified by substitution at C-2 by a methylthio (methylsulfanyl) group and at the 6-amino nitrogen by a Delta(2)-isopentenyl group. It derives from an adenosine.
The molecule <smiles>CC1=CC(=O)OC2=C1C=CC(=C2)OC(=O)C</smiles> is an acetate ester consiting of umbelliferone carrying a 7-O-acetyl group. It has a role as a plant metabolite. It is an acetate ester and a member of coumarins. It derives from an umbelliferone.
The molecule <smiles>O(C(C(CC)C)C(OC(C(CC)C)C(OCC(O)C(O)C(O)CO)=O)=O)C(=O)C(OC(=O)C(OC(=O)C(OC(=O)C)C(CC)C)C(CC)C)C(CC)C</smiles> is [3-Methyl-1-[3-methyl-1-[3-methyl-1-[3-methyl-1-oxo-1-(2,3,4,5-tetrahydroxypentoxy)pentan-2-yl]oxy-1-oxopentan-2-yl]oxy-1-oxopentan-2-yl]oxy-1-oxopentan-2-yl] 2-acetyloxy-3-methylpentanoate. Its functional parent is pentacarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>CC(=O)C(C)(O)C([O-])=O</smiles> is the conjugate base of 2-acetyllactic acid; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite. It is also related to or classified as 2-oxo monocarboxylic acid anion . It is also related to or classified as hydroxy monocarboxylic acid anion.
The molecule <smiles>O([C@H]1[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]1CO)O[C@H]2[C@@H](O)[C@H](O[C@@H](O)[C@@H]2O)CO)[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3NC(=O)C)CO</smiles> is an amino trisaccharide consisting of 2-acetamido-2-deoxy-beta-D-galactopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose and beta-D-galactopyranose residues joined in sequence by (1->4) and (1->3) glycosidic bonds. Its functional parent is beta-D-GalpNAc-(1->4)-beta-D-GlcpNAc. Its functional parent is beta-D-GlcpNAc-(1->3)-beta-D-Galp. It is also related to or classified as acetamides, amino trisaccharide.
The molecule <smiles>CN(C)CCP(O)(O)=O</smiles> is A phosphonic acid having a 2-dimethylaminoethyl group attached to the phosphorus. Its functional parent is phosphonic acid. It is also related to or classified as phosphonic acids.
The molecule <smiles>O([C@H]1[C@@H](O[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C)[C@H](OC(O)[C@@H]1O)CO)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> is A trisaccharide consisting of alpha-L-fucopyranose and beta-D-galactose residues joined by a (1->4) glycosidic bond in which the hydroxy group at position 3 of the galactopyranose ring has been converted into the corresponding beta-D-glucopyranosyl derivative. It is also related to or classified as trisaccharide.
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)C3=CC=C(C=C3)N4CCN(CC4)C)[C@H](C)CO</smiles> is N-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methyl-4-(4-methyl-1-piperazinyl)benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCC/C=C/C(=O)[O-]</smiles> is a monounsaturated fatty acid anion resulting from the deprotonation of the carboxy group of (E)-hept-2-enoic acid. The major species at pH 7.3. It is a conjugate base of an (E)-hept-2-enoic acid.
The molecule <smiles>C(CS(=O)(=O)O)NC(CO)(CO)CO</smiles> is a Good's buffer substance, pKa = 7.5 at 20 ℃. It is a member of ethanolamines, an amino sulfonic acid and a TES. It derives from a taurine. It is a tautomer of a N-tris(hydroxymethyl)methyl-2-ammonioethanesulfonate.
The molecule <smiles>C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2COC(=O)[C@@H]4[C@@]3(C[C@H]([C@H](C4)O)O)C)C)[C@H]([C@@H]([C@@H](C)C(C)C)O)O</smiles> is a 2alpha-hydroxy steroid, a 3alpha-hydroxy steroid, a 22-hydroxy steroid, a 23-hydroxy steroid and a brassinosteroid. It has a role as a plant growth stimulator and a plant hormone.
The molecule <smiles>O([C@@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O)[C@H]2[C@H](OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4</smiles> is taxifolin arabinoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>O1[C@@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]2CO)O)[C@H](NC(=O)C)[C@@H](O)[C@H](O[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO)[C@H]1CO</smiles> is an amino disaccharide consisting of a beta-D-galactopyranose residue and two 2-acetamido-2-deoxy-beta-D-glucopyranose residues joined in sequence by (1->4) glycosidic bonds. Its functional parent is N-acetyllactosamine. Its functional parent is N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine. It is also related to or classified as beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc . It is also related to or classified as acetamides, glucosamine oligosaccharide, amino trisaccharide.
The molecule <smiles>Nc1nc(=O)n(cc1F)[C@@H]1CS[C@H](CO)O1</smiles> is an organofluorine compound  that is 5-fluorocytosine substituted at the 1 position by a 2-(hydroxymethyl)-1,3-oxathiolan-5-yl group (2R,5S configuration). It is used in combination therapy for the treatment of HIV-1 infection. It has the role of antiviral drug. It has the role of HIV-1 reverse transcriptase inhibitor. It is also related to or classified as organofluorine compound .  It is also related to or classified as monothioacetal . It is also related to or classified as pyrimidone, nucleoside analogue.
The molecule <smiles>COC1=CC=CC(=C1)N=NC2=C(C=C3C=C(C=CC3=C2O)NC(=O)NC4=CC5=CC(=C(C(=C5C=C4)O)N=NC6=CC7=C(C=C6)C=C(C=C7)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]</smiles> is an organic sodium salt that is the trisodium salt of 4-hydroxy-7-[({5-hydroxy-6-[(3-methoxyphenyl)diazenyl]-7-sulfonaphthalen-2-yl}carbamoyl)amino]-3-[(6-sulfonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonic acid. A direct cotton dye that is also capable of hydrogen bonding to amyloid and giving a dark enough red colour to be useful in diagnostic histology. It has a role as a histological dye. It contains a benzo scarlet 4BNS(3-).
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)[O-])O)O)O)CCC5=C3C=CC(=C5)O</smiles> is a steroid glucuronide anion that is the conjugate base of estriol 16-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a steroid glucosiduronic acid anion and a beta-D-glucosiduronate. It is a conjugate base of an estriol 16-O-(beta-D-glucuronide).