mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C1=CC(=C(C=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3OC4=C(OC5=CC(=CC(=C5C4=O)[O-])O)C6=CC(=C(C=C6)[O-])O)CO)O)O)O)O)O)O)O</smiles> is a flavonoid oxoanion resulting from the deprotonation of the hydroxy groups at positions 5 and 7 of the flavonoid moiety of quercetin 3-O-[(6-O-caffeoyl-beta-D-glucosyl)-(1->2)-beta-D-glucoside]. Identified in Fig. S20, peak 1 It is a conjugate base of a quercetin 3-O-[(6-O-caffeoyl-beta-D-glucosyl)-(1->2)-beta-D-glucoside].
The molecule <smiles>[H][C@@]1(CC(CC)=C(C)C(=O)O1)[C@](C)(O)[C@@]1([H])CC[C@@]2(O)C3=CC(=O)[C@]4([H])C[C@@H](O)[C@@H](O)C[C@]4(C)[C@@]3([H])CC(=O)[C@]12C</smiles> is ajugalactone.   It is also related to or classified as 3beta-hydroxy steroid . It is also related to or classified as phytoecdysteroid, steroid lactone, 20-hydroxy steroid, 2beta-hydroxy steroid, 14alpha-hydroxy steroid, 6-oxo steroid, 12-oxo steroid.
The molecule <smiles>OCO</smiles> is the simplest member of the class of methanediols that is methane in which two of the hydrogens have been substituted by hydroxy groups.  It is also related to or classified as aldehyde hydrate . It is also related to or classified as methanediols, one-carbon compound.
The molecule <smiles>CN(CCCC(=O)c1cccnc1)N=O</smiles> is 4-(N-nitrosomethylamino)-1-(3-pyridyl)butan-1-one.  It is also related to or classified as nitrosamine . It is also related to or classified as pyridines.
The molecule <smiles>[H][C@]12SC(C)(C)[C@@]([H])(N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C(=O)OC(C)OC(=O)OCC</smiles> is A penicillanic acid ester that is the 1-ethoxycarbonyloxyethyl ester of ampicillin. It is a semi-synthetic, microbiologically inactive prodrug of ampicillin. It has the role of prodrug. Its functional parent is ampicillin. It is also related to or classified as penicillanic acid ester.
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)C(=O)C3=CC=CC=C3F</smiles> is N-[(5S,6S,9S)-8-[(2-fluorophenyl)-oxomethyl]-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>C1=CC=C2C(=C1)C(=CN2)C3=C(NC(=C3C4=CNC5=CC=CC=C54)C(=O)[O-])C(=O)[O-]</smiles> is a dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of chromopyrrolic acid; major microspecies at pH 7.3. It is a conjugate base of a chromopyrrolic acid.
The molecule <smiles>CCCCC1=NC(=C(N1CC2=CC3=C(C=C2)OC(=C3Br)C4=CC=CC=C4C5=NNN=N5)C(=O)O)Cl</smiles> is a member of the class of 1-benzofurans that is 3-bromo-1-benzofuran which is substituted by a 2-(1H-tetrazol-5-yl)phenyl group at position 2 and by a (2-butyl-5-carboxy-4-chloro-1H-imidazol-1-yl)methyl group at position 5. It is an angiotensin II receptor type 1 (AT1) antagonist and was in clinical trials for the treatment of hypertension (now discontinued). It has a role as an angiotensin receptor antagonist and an antihypertensive agent. It is a member of tetrazoles, an imidazolyl carboxylic acid, a member of 1-benzofurans, an organochlorine compound, an organobromine compound, a monocarboxylic acid and a biaryl. It is a conjugate acid of a zolasartan(2-).
The molecule <smiles>CC(C)CCCCCCCC=O</smiles> is a saturated fatty aldehyde resulting from the formal oxidation of the hydroxy group of 9-methyldecan-1-ol to the corresponding aldehyde.
The molecule <smiles>[Na+].[Na+].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[O-]S([O-])(=O)=O</smiles> is sodium sulfate decahydrate. It has the role of cathartic. It is also related to or classified as hydrate.
The molecule <smiles>N=C1SC=2C=CC=3C=CC=CC3C2N1</smiles> is SKA-31. It has the role of antihypertensive agent. It has the role of potassium channel modulator. It is also related to or classified as naphthothiazole.
The molecule <smiles>[Na+].O=S(=O)(C([C@H](C[C@H]1C(NCC1)=O)NC([C@H](CC(C)C)NC(=O)OC2(CCN(CC2)C(=O)OC(C)(C)C)CC=3C=CC=CC3)=O)O)[O-]</smiles> is Sodium;(2S)-2-[[(2S)-2-[[4-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate. It has the role of anticoronaviral agent. It is also related to or classified as leucine derivative.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)C4=CC=NC=C4</smiles> is N-[[(3S,9S,10S)-16-benzamido-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-4-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(O)=O</smiles> is A straight-chain, C22, long-chain saturated fatty acid. It has the role of plant metabolite. It is a conjugate acid of behenate. It is also related to or classified as long-chain fatty acid . It is also related to or classified as straight-chain saturated fatty acid.
The molecule <smiles>C[C@@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@]1(O)CO</smiles> is A dTDP-sugar having dihydrostreptose as the sugar component. It is a conjugate acid of dTDP-L-dihydrostreptose(2-). It is also related to or classified as dTDP-sugar .
The molecule <smiles>[H][C@@]12C[C@@]3(C)CCCC(=C)[C@]3([H])C[C@]1([H])C(=C)C(=O)O2</smiles> is A sesquiterpene lactone of the eudesmanolide group. It has been isolated from Inula helenium. It has the role of antifungal agent. It has the role of apoptosis inducer. It has the role of plant metabolite. It is also related to or classified as sesquiterpene lactone, eudesmane sesquiterpenoid.
The molecule <smiles>C=1(CCNC(CC[NH3+])=O)C=CC(=C(C1)O)O</smiles> is conjugate acid of beta-alanyl-dopamine; major microspecies at pH 7.3. It is also related to or classified as beta-alanine derivative.
The molecule <smiles>CC1=CC(=NO1)C(=O)NC2=NOC(=C2)C</smiles> is 5-methyl-N-(5-methyl-3-isoxazolyl)-3-isoxazolecarboxamide. It is also related to or classified as heteroarene . It is also related to or classified as aromatic amide.
The molecule <smiles>NC[C@H]1CC[C@@H](CC1)C(=O)Oc1ccc(CCC(=O)OCc2ccccc2)cc1</smiles> is the benzyl ester of cetraxate. It is also related to or classified as cetraxates, benzyl ester.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a beta-D-glucosylceramide where the ceramide N-acyl group is specified as hexacosanoyl. It has a role as a mouse metabolite. It derives from a hexacosanoic acid.
The molecule <smiles>CN(C)C/C=C/C(=O)NC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=C(C=C3)F)Cl)O[C@H]4CCOC4</smiles> is a quinazoline compound having a 3-chloro-4-fluoroanilino group at the 4-position, a 4-dimethylamino-trans-but-2-enamido group at the 6-position, and an (S)-tetrahydrofuran-3-yloxy group at the 7-position. Used (as its dimaleate salt) for the first-line treatment of patients with metastatic non-small cell lung cancer. It has a role as a tyrosine kinase inhibitor and an antineoplastic agent. It is a member of quinazolines, a member of furans, an organofluorine compound, an enamide, an aromatic ether, a tertiary amino compound, a member of monochlorobenzenes and a secondary carboxamide.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)N)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](O2)C(=O)O)O)O)OS(=O)(=O)O)OS(=O)(=O)O</smiles> is a heparin disaccharide that is 6-O-sulfo-alpha-D-glucosamine in which the hydroxy group at position 4 has been glycosylated by 2-O-sulfo-alpha-L-idopyranuronic acid. Sequence: IdoA(2-OSO3)-GlcN(6-OSO3). It is a heparin disaccharide, an oligosaccharide sulfate and an amino disaccharide.
The molecule <smiles>O=C(C=1C=NN(C1C)C(C)C(C)C)N(C=2C=NN=CC2)CC</smiles> is dimpropyridaz. It has the role of insecticide. It is also related to or classified as organic molecular entity.
The molecule <smiles>NC(=[NH2+])NCCC[C@@H]([NH3+])C(O)=O</smiles> is D-argininium(2+). It is a conjugate acid of D-argininium(1+). It is also related to or classified as argininium(2+) .
The molecule <smiles>OC[C@@H](O)CS([O-])(=O)=O</smiles> is an organosulfonate oxoanion resulting from the removal of a proton from the sulfonic acid group of (2R)-3-sulfopropanediol. It is also related to or classified as 3-sulfopropanediol(1-) .
The molecule <smiles>CC1=C(SC2=C1C(=NC(=N2)C)SC3CCOC3=O)C</smiles> is 3-[(2,5,6-trimethyl-4-thieno[2,3-d]pyrimidinyl)thio]-2-oxolanone. 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>C(=C1C(N=C(S1)NC=2C=C(C(=CC2)Cl)C(=O)O)=O)(C=3OC(=CC3)C4=CC(=C(C=C4[N+]([O-])=O)C)C)[H]</smiles> is A member of the class of furans that in which the furan ring is substituted by a (2-amino-4-oxo-1,3-thiazol-5(4H)-ylidene)methyl group at position 2 and a 4,5-dimethyl-2-nitrophenyl group at position 5, and i which the amino substituent of the thiazolone has been substituted by a 3-carboxy-4-chlorophenyl group. It is a direct activator of the alpha-subunit of AMP-activated protein kinase (5' adenosine monophosphate-activated protein kinase, AMPK). It has the role of protein kinase agonist. It is also related to or classified as aminobenzoic acid, furans, C-nitro compound, 1,3-thiazoles, biaryl, monochlorobenzenes.
The molecule <smiles>C1=CC=C(C=C1)C2=C3C=CC4=C(C=CN=C4C3=NC=C2)C5=CC=CC=C5.C1=CC=C(C=C1)C2=C3C=CC4=C(C=CN=C4C3=NC=C2)C5=CC=CC=C5.C1=CC=C(C=C1)C2=C3C=CC4=C(C=CN=C4C3=NC=C2)C5=CC=CC=C5.[Ru+2]</smiles> is a ruthenium coordination entity consisting of ruthenium(II) bound to three 4,7-diphenyl-1,10-phenanthroline units. It has a role as a fluorochrome.
The molecule <smiles>CCCCOC1=CC=C(C=C1)C(=O)CCN2CCCCC2</smiles> is n-Ethylpiperidine in which one of the hydrogens attached to the methyl group is substituted by a 4-butoxybenzoyl group. It has a role as a topical anaesthetic. It is a member of piperidines and an aromatic ketone.
The molecule <smiles>C1=CC(=C(C=C1C2=C(C=C3C(=CC(=O)C=C3O2)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O</smiles> is an oxonium betaine that is the conjugate base of cyanidin 3-O-beta-D-galactoside, arising from regioselective deprotonation of the 5-hydroxy group. Major structure at pH 7.3 It derives from a cyanidin cation. It is a conjugate base of a cyanidin 3-O-beta-D-galactoside. It is a conjugate acid of a cyanidin 3-O-beta-D-galactoside(1-).
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)CC4=CC=CC=C4</smiles> is N-[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
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)C(=O)CN3CCOCC3</smiles> is N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-8-[2-(4-morpholinyl)-1-oxoethyl]-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)CCS(O)(=O)=O</smiles> is an organosulfonic acid that is propanal substituted by a sulfo group at position 3. It has the role of bacterial metabolite. It is a conjugate acid of 3-oxopropane-1-sulfonate. It is also related to or classified as organosulfonic acid . It is also related to or classified as alpha-CH2-containing aldehyde .
The molecule <smiles>C1=CC=C(C=C1)COCC2=CC=CC=C2</smiles> is a benzyl ether in which the oxygen atom is connected to two benzyl groups. It has a role as a metabolite.
The molecule <smiles>CC(CCCC(=O)O)O</smiles> is a medium-chain fatty acid that is hexanoic acid substituted at position 5 by a hydroxy group. It has a role as a human urinary metabolite. It is an (omega-1)-hydroxy fatty acid and a medium-chain fatty acid. It derives from a hexanoic acid. It is a conjugate acid of a 5-hydroxyhexanoate.
The molecule <smiles>CCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCC(C)C)O</smiles> is a N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 15 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine.
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]4C(=C([C@H]5[C@@H](O4)NC6=C(N5)C(=O)NC(=N6)N)S)[S-])O)O)N</smiles> is an organophosphate oxoanion that is molybdopterin adenine dinucleotide protonated to pH 7.3. It is a conjugate base of a molybdopterin adenine dinucleotide.
The molecule <smiles>CCC(=O)N1C[C@@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3)OC[C@H]1C)C)OC)C</smiles> is 1-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(C)C#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)C(=O)C4=CC5=C(C=C4)OCO5</smiles> is (6R,7S,8R)-4-[1,3-benzodioxol-5-yl(oxo)methyl]-8-(hydroxymethyl)-7-[4-(3-methylbut-1-ynyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C(N1C=2C(=NC3=C1C=C(C(=C3)C)C(=O)O)C(NC(N2)=O)=O)[C@H](O)[C@H](O)[C@H](O)COP(O)(=O)O</smiles> is A flavin mononucleotide that is FMN in which the 8-methyl group has been oxidised to the corresponding carboxylic acid. Its functional parent is FMN. It is a conjugate acid of 8-carboxy-8-demethylriboflavin 5'-phosphate(4-). It is also related to or classified as flavin mononucleotide, ribitol phosphate, aromatic carboxylic acid.
The molecule <smiles>C(/C(=C/C(=O)C(=O)[O-])/C(=O)[O-])C(=O)[O-]</smiles> is a tricarboxylic acid trianion resulting from the deprotonation of all three carboxy groups of(2Z)-4-oxobut-2-ene-1,2,4-tricarboxylate, The major species at pH 7.3. It is a conjugate base of a (2Z)-4-oxobut-2-ene-1,2,4-tricarboxylic acid.
The molecule <smiles>CC[C@@H]1[C@@H]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)[NH+](C)C)O)(C)O)C)C)O)C</smiles> is an erythromycin cation that is the conjugate acid of erythromycin B, arising from protonation of the tertiary amino group on the 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl residue; major species at pH 7.3.
The molecule <smiles>COC1=C(C(=C(C2=C1C(=O)CC(O2)C3=CC=C(C=C3)O)OC)OC)OC</smiles> is a methoxyflavanone that is flavanone substituted by methoxy groups at positions 5, 6, 7 and 8 and a hydroxy group at position 4'. It is a methoxyflavanone, a monohydroxyflavanone and a member of 4'-hydroxyflavanones. It derives from a flavanone.
The molecule <smiles>CCCCCCCCCCCC(O)CC(=O)O[C@@H]1[C@@H](N)C(O[C@H](CO)[C@H]1O)OP(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 having 3-O-(3-hydroxytetradecanoyl)-D-glucosamine as the amino sugar component. Its functional parent is UDP-D-glucosamine. It is a conjugate acid of UDP-3-O-(3-hydroxytetradecanoyl)-D-glucosamine(1-). It is also related to or classified as UDP-amino sugar.
The molecule <smiles>N[C@@H](Cc1ccc(Oc2ccc(O)c(I)c2)c(I)c1)C(O)=O</smiles> is 3,3'-diiodo-L-thyronine. It has the role of human metabolite. It is also related to or classified as 3,3'-diiodothyronine .
The molecule <smiles>[Na+].O=S(=O)(C([C@H](C[C@H]1C(NCC1)=O)NC([C@H](CC(C)C)NC(=O)OC2CCN(CC2)C(=O)OC(C)(C)C)=O)O)[O-]</smiles> is Sodium;(2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate. It has the role of anticoronaviral agent. It is also related to or classified as leucine derivative.
The molecule <smiles>C1=CC=C(C=C1)CNC2=NC(=NC3=CC=CC=C32)NCC4=CC=CC=C4</smiles> is dBeQ is a selective, potent, reversible, and ATP-competitive p97 inhibitor (Selleckchem). It is also related to or classified as organic molecular entity.
The molecule <smiles>OC[C@]1(O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O)OP(O)(O)=O</smiles> is A D-fructofuranose 2,6-bisphosphate with a beta-configuration at the anomeric centre. It has the role of mouse metabolite. It has the role of human metabolite. Its functional parent is beta-D-fructofuranose. It is a conjugate acid of beta-D-fructofuranose 2,6-bisphosphate(4-). It is also related to or classified as D-fructofuranose 2,6-bisphosphate .
The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)C(=O)C3=NC=CN=C3)C</smiles> is N-[(4S,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]butanamide. 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=C\\C=C(\\C=C\\C=C(\\C=C\\C=C(\\C(=O)[O-])/C)/C)/C)/C=C/C=C(/C=C/C=C(/C(=O)[O-])\\C)\\C</smiles> is a dicarboxylic acid dianion derived from 4,4'-diapolycopen-4,4'-dioic acid. Major structure at pH 7.3, It is a conjugate base of a 4,4'-diapolycopenedioic acid.
The molecule <smiles>CCCCC[C@@H](/C=C/[C@@H]1[C@H](C=CC1=O)C/C=C\\CCCC(=O)[O-])O</smiles> is a prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin J2, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a prostaglandin J2.
The molecule <smiles>C[C@H]1C[C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H](OC([C@@H]([C@H]3O)NC(=O)C)O)CO)CO)O)O)O)O</smiles> is an amino trisaccharide consisting of 4,6-dideoxy-alpha-L-xylo-hexopyranose, beta-D-galactopyranose and 2-acetamido-2-deoxy-D-glucopyranose residues joined in sequence by (1->2) and (1->4) glycosidic bonds. It is an amino trisaccharide and a member of acetamides. It derives from a beta-D-Galp-(1->4)-D-GlcpNAc.
The molecule <smiles>S([C@]1(NC(=O)[C@](O)(C(C)C)NC1=O)CC=2C3=C(C=CC=C3)NC2)C</smiles> is Polanrazine D. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>OCC(O)CS([O-])(=O)=O</smiles> is an organosulfonate oxoanion that is the conjugate base of 3-sulfolactaldehyde, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is also related to or classified as alkanesulfonate oxoanion .
The molecule <smiles>[H][C@]12CC[C@@H](C)[C@@]1([H])[C@H](O)OC=C2C</smiles> is A lactol that is (+)-iridodial lactol in which the configuration of the carbon at position 7 is inverted from S to R.  It is also related to or classified as lactol . It is also related to or classified as monoterpenoid.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3CCCCC3</smiles> is N-[(4S,7R,8S)-5-(cyclohexylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-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>C1=CC=C2C(=C1)C(=C(C(=O)C2=O)CCO)[O-]</smiles> is an organic anion that is the monoanion obtained by the deprotonation of the 2-hydroxy group of 2-hydroxy-3-(2-hydroxyethyl)naphthalene-1,4-dione. It is a conjugate base of a 2-hydroxy-3-(2-hydroxyethyl)naphthalene-1,4-dione.
The molecule <smiles>C(N1C=2C(=NC3=C1C=C(C(=C3)C)C(=O)[O-])C([N-]C(N2)=O)=O)[C@H](O)[C@H](O)[C@H](O)COP([O-])(=O)[O-]</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate, carboxy and 3-imido groups of 8-formyl-8-demethylriboflavin 5'-phosphate. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.).  It is also related to or classified as aromatic carboxylate . It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>COC1=CC(=CC(=C1OC(=O)[C@H](CC(=O)O)O)OC)/C=C/C(=O)O</smiles> is the 4-O-(S)-malate derivative of sinapic acid. It derives from a (S)-malate(2-). It is a conjugate acid of a sinapoyl (S)-malate(2-).
The molecule <smiles>CC1=CC[C@@H]2[C@@]([C@H]1CC/C(=C/COP(=O)([O-])OP(=O)([O-])[O-])/C)(CCCC2(C)C)C</smiles> is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of (5S,9S,10S,13E)-labda-7,13-dien-15-yl diphosphate. It is a conjugate base of a (5S,9S,10S,13E)-labda-7,13-dien-15-yl diphosphate.
The molecule <smiles>C[N+](C)(C)[C@@H](CC1=CN=C(N1)[Se]C[C@@H](C(=O)O)N)C(=O)[O-]</smiles> is a L-histidine derivative which is an intermediate in the synthesis of selenoneine, a compound found in certain fungi and mycobacteria. It has a role as a fungal metabolite. It is an ammonium betaine, a selenoamino acid and a L-histidine derivative. It is a tautomer of a hercynylselenocysteine zwitterion.
The molecule <smiles>CCCCCC\C=C\C=C/CCCCCCCC([O-])=O</smiles> is an octadeca-9,11-dienoate that is the conjugate base of 9-cis,11-trans-octadecadienoic acid, formed by deprotonation of the carboxylic acid functional group. It is also related to or classified as octadeca-9,11-dienoate .
The molecule <smiles>Oc1ccc2C(=O)C[C@H](Oc2c1)c1ccc(O)c(O)c1</smiles> is A trihydroxyflavanone in which the three hydroxy substituents are located at positions 3', 4' and 7. It is found in Acacia mearnsii, Vernonia anthelmintica and Dalbergia odorifera and has a protective affect against oxidative stress-induced mitochondrial dysfunction. It has the role of antioxidant. It has the role of metabolite. It has the role of protective agent. It is also related to or classified as 4'-hydroxyflavanones . It is also related to or classified as trihydroxyflavanone.
The molecule <smiles>[Na+].O=S(=O)(C([C@H](C[C@H]1C(NCC1)=O)NC([C@H](CC(C)C)NC(=O)OC2(CCN(CC2)S(C)(=O)=O)CC=3C=CC=CC3)=O)O)[O-]</smiles> is Sodium;(2S)-2-[[(2S)-2-[(4-benzyl-1-methylsulfonylpiperidin-4-yl)oxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate. It has the role of anticoronaviral agent. It is also related to or classified as leucine derivative.
The molecule <smiles>COCC(=O)NC[C@@H]1[C@@H]([C@H](N1C(=O)C2CC2)CO)C3=CC=C(C=C3)C4=CCCC4</smiles> is N-[[(2S,3S,4S)-3-[4-(1-cyclopentenyl)phenyl]-1-[cyclopropyl(oxo)methyl]-4-(hydroxymethyl)-2-azetidinyl]methyl]-2-methoxyacetamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C(N1C=2C(=NC3=C1C=C(C(=C3)C)C(=O)[H])C(NC(N2)=O)=O)[C@H](O)[C@H](O)[C@H](O)COP(O)(=O)O</smiles> is A flavin mononucleotide that is FMN in which the 8-methyl group has been oxidised to the corresponding aldehyde. Its functional parent is FMN. It is a conjugate acid of 8-formyl-8-demethylriboflavin 5'-phosphate(3-).   It is also related to or classified as arenecarbaldehyde . It is also related to or classified as flavin mononucleotide, ribitol phosphate.
The molecule <smiles>C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O[C@@H]3[C@H](O[C@H]([C@@H]3O)N4C=NC5=C(N=CN=C54)N)CO)OP(=O)(O)OC[C@@H]6[C@H]([C@H]([C@@H](O6)N7C=NC8=C7N=C(NC8=O)N)O)OP(=O)(O)OC[C@@H]9[C@H]([C@H]([C@@H](O9)N1C=CC(=O)NC1=O)O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=NC2=C(N=CN=C21)N)O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=NC2=C(N=CN=C21)N)O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=CC(=O)NC1=O)O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=CC(=O)NC1=O)O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=NC2=C(N=CN=C21)N)O)O)O</smiles> is a synthetic RNA fragment comprised of four uridine, four adenosine and two guanosine residues connected by 3'->5' phosphodiester linkages in the sequence A-U-G-U-A-G-A-U-U-A.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCC/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 a 2,3-trans-enoyl(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,11Z,14Z,17Z,20Z)-hexacosapentaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,11Z,14Z,17Z,20Z)-hexacosapentaenoyl-CoA.