mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@@H]3CCOC(=O)C3=CO2)C=C)OC(=O)C)OC(=O)C)OC(=O)C4=C(C(=CC=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O</smiles> is a secoiridoid glycoside that is (4aS,5R,6R)-6-hydroxy-5-vinyl-4,4a,5,6-tetrahydro-1H,3H-pyrano[3,4-c]pyran-1-one in which the hydroxy group has been converted to the corresponding 2,3,6-tri-O-acetyl-beta-D-glucoside, the 4-hydroxy group of which has been esterified by formal condensation with the carboxy group of 2,3-dihydroxybenzoic acid 3-beta-D-glucoside. It is a component of Gentiana scabra root extract, which is used as an internal remedy in traditional Korean medicine for the treatment of diabetes mellitus. It is a beta-D-glucoside, an acetate ester, a member of phenols, a delta-lactone, a pyranopyranone and a secoiridoid glycoside.
The molecule <smiles>O([C@@H](C[N+](C)(C)C)CC([O-])=O)C(CCCCCCCCC)=O</smiles> is an O-acyl-L-carnitine that is L-carnitine having decanoyl as the acyl substituent. It has the role of human metabolite. It is also related to or classified as saturated fatty acyl-L-carnitine . It is also related to or classified as medium-chain fatty acyl-L-carnitine . It is also related to or classified as O-decanoylcarnitine .
The molecule <smiles>CC/C=C\\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</smiles> is a medium-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of trans-3-cis-5-octadienoic acid. It is an unsaturated fatty acyl-CoA, a medium-chain fatty acyl-CoA and a (3E,5Z)-dienoyl-CoA. It is a conjugate acid of a trans-3-cis-5-octadienoyl-CoA(4-).
The molecule <smiles>C1=CC=C(C=C1)C[C@@H](C(=O)O)[NH3+]</smiles> is an optically active form of phenylalaninium having L-configuration. It has a role as an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite and a plant metabolite. It is a conjugate acid of a L-phenylalanine. It is an enantiomer of a D-phenylalaninium.
The molecule <smiles>NC(N)=N[N+]([O-])=O</smiles> is 2-nitroguanidine. It is also related to or classified as nitroguanidine . It is also related to or classified as one-carbon compound.
The molecule <smiles>C1=CC=C(C=C1)[C@H]2[C@@H](N[C@H]2CO)CNC(=O)C3=CC=CC=C3F</smiles> is 2-fluoro-N-[[(2R,3S,4R)-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]benzamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C(CCCCCCCC)/C=C/C=O</smiles> is A trans-2,3-unsaturated fatty aldehyde that is (E)-dodec-2-ene in which the allylic methyl group has been oxidised to the corresponding aldehyde. It has the role of antibacterial agent. It has the role of anthelminthic drug. It has the role of plant metabolite. It is also related to or classified as long-chain fatty aldehyde . It is also related to or classified as trans-2,3-unsaturated fatty aldehyde .
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4[C@@]3(CCC(=O)C4)C</smiles> is a 17beta-hydroxy steroid that is testosterone in which the 4-5 double bond has been reduced to a single bond with unspecified configuration at position 5. It is a 17beta-hydroxy steroid and a 3-oxo steroid. It derives from a hydride of an androstane.
The molecule <smiles>COC1=C(C=CC(=C1)[C@@H]2[C@H]([C@H](CO2)C(=O)C3=CC(=C(C=C3)O)OC)CO)O</smiles> is a lignan which consists of tetrahydrofuran skeleton substituted by a hydroxymethyl group at position 4, a 4-hydroxy-3-methoxyphenyl group at position 5 and a 4-hydroxy-3-methoxybenzoyl group at position 3. It has been isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite. It is a lignan, a polyphenol, a primary alcohol, an aromatic ketone, a member of oxolanes and a member of guaiacols.
The molecule <smiles>O1C=2C(C(=O)C(OC)=C1C3=CC=C(OC)C=C3)=C(O)C(OC)=C(O)C2OC(=O)/C(/C)=C/C</smiles> is Pratensin A. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>O(C=1C=C(/C=C/C(O)=O)C=CC1O)S(O)(=O)=O</smiles> is an aryl sulfate that is trans-caffeic acid in which the phenolic hydrogen at position 3 is replaced by a sulfo group. A metabolite from coffee. It has the role of human xenobiotic metabolite. It has the role of human urinary metabolite. It has the role of human blood serum metabolite. Its functional parent is trans-caffeic acid. It is a conjugate acid of caffeic acid 3-sulfate(2-). It is also related to or classified as monohydroxycinnamic acid, aryl sulfate.
The molecule <smiles>CCCCC/C=C\\C=C\\C(=O)C/C=C\\C/C=C\\CCCC(=O)[O-]</smiles> is a polyunsaturated oxo fatty acid anion that is the conjugate base of 11-oxo-ETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion, an oxo fatty acid anion, a polyunsaturated fatty acid anion and an oxo-ETE anion. It is a conjugate base of an 11-oxo-ETE.
The molecule <smiles>O(C=1C=C(/C=C/C([O-])=O)C=CC1O)S([O-])(=O)=O</smiles> is A phenyl sulfate oxoanion obtained by deprotonation of the sulfo and carboxy groups of caffeic acid 3-sulfate; major species at pH 7.3. It has the role of human xenobiotic metabolite. It has the role of human urinary metabolite. It has the role of human blood serum metabolite. Its functional parent is trans-caffeic acid. It is also related to or classified as phenyl sulfate oxoanion . It is also related to or classified as unsaturated fatty acid anion.
The molecule <smiles>COC(=O)/C=C/C(=O)NCC(C(=O)O)NC(=O)[C@H](CC1=CC=C(C=C1)O)N</smiles> is a dipeptide composed of 3-{[(2E)-4-methoxy-4-oxobut-2-enoyl]amino}alanine and L-tyrosine joined by peptide linkages. It has a role as a metabolite. It is a dipeptide, a dicarboxylic acid monoester and a methyl ester. It derives from a 3-aminoalanine and a L-tyrosine.
The molecule <smiles>Nc1nc(cs1)C(=N\O)\C(=O)N[C@H]1[C@H]2SCC(C=C)=C(N2C1=O)C(O)=O</smiles> is A cephalosporin compound having 7beta-2-(2-amino-thiazol-4-yl)-2-[(Z)-hydroxyimino]-acetylamino- and 3-vinyl side groups. It has the role of antibacterial drug. It is also related to or classified as cephalosporin . It is also related to or classified as ketoxime .
The molecule <smiles>CC(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-])[C@H](C(=O)NCCC(=O)NCCSC(=O)C[C@@H](C(=O)[O-])O)O</smiles> is a acyl-CoA oxoanion that is the pentaanion of (3S)-3-carboxy-3-hydroxypropanoyl-CoA, arising from deprotonation of phosphate, diphosphate and carboxy functions. It is a conjugate base of a (3S)-3-carboxy-3-hydroxypropanoyl-CoA.
The molecule <smiles>Clc1cccc(COc2ccccc2C(=C)n2ccnc2)c1</smiles> is Croconazole. It is also related to or classified as aromatic ether, monochlorobenzenes, imidazole antifungal drug, conazole antifungal drug.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@@](C)(CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(/C)\\CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)CC(=O)O)O)O)O)C=C)CO)O)O)O</smiles> is an acyclic diterpene glycoside consisting of a 20-hydroxygeranyllinalool skeleton conjugated to a malonylglucosyl residue at C-20 and a rhamnosylglucosyl moiety at C-3. It has a role as a metabolite. It is a disaccharide derivative and a diterpene glycoside. It derives from a lyciumoside IV.
The molecule <smiles>O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2c1nc[nH]c2=O</smiles> is the inosine phosphate that has a triphosphate group at the 5'-position. It is an intermediate in the metabolism of purine. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. It has the role of human metabolite. It is a conjugate acid of ITP(3-). It is a conjugate acid of ITP(4-). It is also related to or classified as inosine phosphate, purine ribonucleoside 5'-triphosphate.
The molecule <smiles>CCC(=O)NC[C@@H]1C[C@H]1C2=C3CCOC3=CC=C2</smiles> is a member of the class of 1-benzofurans that is propionamide in which one of the amide hydrogens is replaced by a [(1R,2R)-2-(2,3-dihydro-1-benzofuran-4-yl)cyclopropyl]methyl group. A melatonin receptor agonist used for the treatment of non-24-hour sleep-wake disorder. It has a role as a melatonin receptor agonist. It is a monocarboxylic acid amide, a member of 1-benzofurans and a member of cyclopropanes. It derives from a propionamide.
The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C(OC3=C(C2=O)C(O)=C(OC)C(O)=C3)C4=CC(O)=C(O)C=C4)COC(=O)/C=C/C5=CC(OC)=C(O)C=C5</smiles> is Patuletin 3-(6''-(E)-feruloylglucoside). It is also related to or classified as glycoside . It is also related to or classified as flavonoid .
The molecule <smiles>C([C@H]1NC(CC1)=O)(=O)N[C@H](C(O)=O)CCC(=O)N</smiles> is A dpeptide obtained by formal condensation of the carboxy group of L-pyroglutamine with the amino group of L-glutamine. It has the role of human metabolite. It is a conjugate acid of pyroglutamylglutaminate. It is also related to or classified as dipeptide .
The molecule <smiles>C[C@@]1([C@@H](N2[C@H](S1(=O)=O)CC2=O)C(=O)O)CN3C=CN=N3</smiles> is a member of the class of penicillanic acids that is sulbactam in which one of the exocyclic methyl hydrogens is replaced by a 1,2,3-triazol-1-yl group; used (in the form of its sodium salt) in combination with ceftolozane sulfate for treatment of complicated intra-abdominal infections and complicated urinary tract infections. It has a role as an antimicrobial agent, an antiinfective agent and an EC 3.5.2.6 (beta-lactamase) inhibitor. It is a member of penicillanic acids and a member of triazoles. It derives from a sulbactam. It is a conjugate acid of a tazobactam(1-).
The molecule <smiles>C([C@H]1NC(CC1)=O)(=O)N[C@H](C([O-])=O)CCC(=O)N</smiles> is A peptide anion that is the conjugate base of pyroglutamylglutamine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has the role of human metabolite. It is also related to or classified as peptide anion.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)([O-])[O-])O)O)O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#26-CoA; major species at pH 7.3. It is a conjugate base of an oscr#26-CoA.
The molecule <smiles>CC(O)CCC[C@@H]1[C@H](CCC1=O)CC(O)=O</smiles> is A  dihydrojasmonic acid that is 9,10-dihydrojasmonic acid substituted by a hydroxy group at position 11 (the 1R,2R-stereoisomer). It is also related to or classified as dihydrojasmonic acid.
The molecule <smiles>CCCCCCCCCCCN1CC(OC(C1)C)C</smiles> is a member of the class of morpholines that is 2,6-dimethylmorpholine in which the hydrogen attached to the nitrogen is replaced by an undecyl group. The configuration at positions 2 and 6 is unknown or unspecified. It has a role as an antifungal agrochemical. It is a member of morpholines and a tertiary amino compound.
The molecule <smiles>CCCCC(O)C(O)=O</smiles> is A hydroxy fatty acid that is caproic (hexanoic) acid substituted by a hydroxy group at position 2. It has the role of animal metabolite. Its functional parent is hexanoic acid. It is a conjugate acid of 2-hydroxyhexanoate. It is also related to or classified as hydroxy fatty acid.
The molecule <smiles>COC1=CC(=CC2=C1OC(C2CO)C3=CC(=C(C(=C3)OC)O)OC)/C=C/CO</smiles> is a guaiacyl lignin that is found in Arabidopsis thaliana. It has a role as a plant metabolite. It is a member of 1-benzofurans, a guaiacyl lignin, a member of phenols, a primary alcohol and a dimethoxybenzene. It derives from a coniferol and a sinapyl alcohol.
The molecule <smiles>C1[C@H]2[C@H]([C@@H](N2C(=O)CN1C(=O)C3=CC=CC=C3F)CO)C4=CC=C(C=C4)C#CC5=CC=CC=C5</smiles> is (6R,7R,8R)-4-[(2-fluorophenyl)-oxomethyl]-8-(hydroxymethyl)-7-[4-(2-phenylethynyl)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>CN1CC(=O)N2[C@@H](C1=O)CC3=C([C@H]2C4=CC5=C(C=C4)OCO5)NC6=CC=CC=C36</smiles> is a pyrazinopyridoindole that is 2,3,6,7,12,12a-hexahydropyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4-dione substituted at position 2 by a methyl group and at position 6 by a 1,3-benzodioxol-5-yl group (the 6R,12aR-diastereomer). A phosphodiesterase V inhibitor inhibitor, currently marketed in pill form for treating erectile dysfunction under the name Cialis; and under the name Adcirca for the treatment of pulmonary arterial hypertension. It has a role as an EC 3.1.4.35 (3',5'-cyclic-GMP phosphodiesterase) inhibitor and a vasodilator agent. It is a pyrazinopyridoindole and a member of benzodioxoles.
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+])OP(OC[C@H]5O[C@@H](N6C=7N=CN=C(N)C7N=C6)[C@@H]([C@@H]5O)O)(=O)[O-])O)[NH3+])O1)O)O)C[NH3+]</smiles> is 4'-adenylylframycetin B(5+). Its functional parent is framycetin(6+). It is also related to or classified as ammonium ion derivative.
The molecule <smiles>OC(CCCC)C([O-])=O</smiles> is A hydroxy fatty acid anion which is obtained by deprotonation of the carboxy group of 2-hydroxyhexanoic acid. It has the role of animal metabolite. It is also related to or classified as medium-chain fatty acid anion . It is also related to or classified as 2-hydroxy fatty acid anion .
The molecule <smiles>C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)C)C(=O)O</smiles> is a steroid acid that is 23,24-bisnor-chol-1,4-dien-22-oic acid bearing an additional oxo substituent at position 3. It is a steroid acid and a 3-oxo-Delta(1),Delta(4)-steroid. It is a conjugate acid of a 3-oxo-23,24-bisnorchola-1,4-dien-22-oate(1-). It derives from a hydride of a pregnane.
The molecule <smiles>N[C@@H](Cc1ccc(O)c(c1)[N+]([O-])=O)C(O)=O</smiles> is A  3-nitrotyrosine comprising L-tyrosine having a nitro group at the 3-position on the phenyl ring.   It is also related to or classified as 3-nitrotyrosine . It is also related to or classified as L-tyrosine derivative, non-proteinogenic L-alpha-amino acid.
The molecule <smiles>[H][C@]12CO[C@H](c3cc(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c3)[C@@]1([H])CO[C@@H]2c1cc(OC)c(O)c(OC)c1</smiles> is (+)-syringaresinol beta-D-glucoside. It has the role of metabolite. Its functional parent is (+)-syringaresinol. It is also related to or classified as beta-D-glucoside .
The molecule <smiles>C(CS(O)(=O)=O)NC(C)=O</smiles> is an amino sulfonic acid that is taurine substituted by an acetyl group at the N atom. It has the role of human urinary metabolite. It has the role of human blood serum metabolite. Its functional parent is taurine. It is a conjugate acid of acetyltaurine(1-).  It is also related to or classified as organosulfonic acid . It is also related to or classified as acetamides.
The molecule <smiles>C(C(=O)[C@H]([C@@H]([C@@H](C(=O)O)O)O)O)O</smiles> is the straight-chain keto form of D-fructuronic acid. It derives from a keto-D-fructose. It is a conjugate acid of a keto-D-fructuronate.
The molecule <smiles>C1=CC=C(C=C1)C(C2=C(C=C(C=C2)Cl)Cl)(C3=CN=CN=C3)O</smiles> is a member of the class of pyrimidines that is methanol in which the hydrogens of the methyl group have been replaced by pyrimidin-5-yl, phenyl, and 2,4-dichlorophenyl groups, respectively. It is a member of pyrimidines, a tertiary alcohol, an aromatic alcohol and a dichlorobenzene.
The molecule <smiles>CCC1CC1(N)C(O)=O</smiles> is 1-amino-2-ethylcyclopropanecarboxylic acid. Its functional parent is cyclopropanecarboxylic acid. It is also related to or classified as amino monocarboxylic acid.
The molecule <smiles>C(CCCN)CCN.C(CCCN)CCN.N.N.N.N.N.N.[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].Cl[Pt+].Cl[Pt+].[Pt+2]</smiles> is a trinuclear platinum coordination entity that is the tetranitrate salt of triplatin. It has a role as an antineoplastic agent. It is a platinum coordination entity and an organic nitrate salt. It contains a triplatin(4+).
The molecule <smiles>C(CS([O-])(=O)=O)NC(C)=O</smiles> is an organosulfonate oxoanion obtained by deprotonation of the sulfonic acid group of acetyltaurine. It has the role of human urinary metabolite. It has the role of human blood serum metabolite. It is also related to or classified as alkanesulfonate oxoanion .
The molecule <smiles>C[C@@](CCO)(CC(=O)O)OP(=O)(O)O</smiles> is a carboxyalkyl phosphate that is mevalonic acid phosphorylated at position 3. It is a carboxyalkyl phosphate and a primary alcohol. It derives from a mevalonic acid. It is a conjugate acid of a (R)-3-phosphonatomevalonate(3-).
The molecule <smiles>[C@H](OC(CCCCC)=O)(C[N+](C)(C)C)CC(=O)[O-]</smiles> is an O-hexanoylcarnitine that has L configuration. It has the role of human metabolite. It is also related to or classified as saturated fatty acyl-L-carnitine . It is also related to or classified as medium-chain fatty acyl-L-carnitine . It is also related to or classified as O-hexanoylcarnitine .
The molecule <smiles>CS(O)(=O)=O.CC(C)Nc1cccnc1N1CCN(CC1)C(=O)c1cc2cc(NS(C)(=O)=O)ccc2[nH]1</smiles> is the monomethanesulfonic acid salt of delavirdine, a non-nucleoside reverse transcriptase inhibitor with activity specific for HIV-1. Viral resistance emerges rapidly when delavirdine is used alone, so it is therefore used (as the methanesulfonic acid salt) with other antiretrovirals for combination therapy of HIV 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 methanesulfonate salt.
The molecule <smiles>C[C@H]1[C@@H]2[C@H](N(C=[N+]2C3=C(N1)N=C(NC3=O)N)C4=CC=C(C=C4)C[C@@H]([C@@H]([C@@H](CO[C@@H]5[C@@H]([C@@H]([C@H](O5)COP(=O)([O-])O[C@@H](CCC(=O)[O-])C(=O)[O-])O)O)O)O)O)C</smiles> is a doubly-charged organophosphate oxoanion arising from deprotonation of the carboxy and phosphate OH groups of the cationic species 5,10-(methanylylidene)tetrahydromethanopterin; major species at pH 7.3. It is an organophosphate oxoanion and a dicarboxylic acid dianion. It is a conjugate base of a 5,10-(methanylylidene)tetrahydromethanopterin.
The molecule <smiles>C1[C@H]2[C@@H]([C@@H](N2C(=O)CN1C(=O)NC3=CC=C(C=C3)F)CO)C4=CC=C(C=C4)C#CC5=CN=CC=C5</smiles> is (6R,7S,8R)-N-(4-fluorophenyl)-8-(hydroxymethyl)-2-oxo-7-[4-[2-(3-pyridinyl)ethynyl]phenyl]-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>[H]C(CCCCCC)=C([H])CCCCCCCCC(O)=O</smiles> is A heptadecenoic acid having its double bond in the 10-position. It is a conjugate acid of 10-heptadecenoate. It is also related to or classified as heptadecenoic acid.
The molecule <smiles>C1CSSC1CCCCC(=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 conjugate base of lipoyl-AMP arising from deprotonation of the free phosphate OH group. It has a role as a human metabolite. It is a conjugate base of a lipoyl-AMP.
The molecule <smiles>C([O-])(=O)CCCCCCCCC(=C(CCCCCC)[H])[H]</smiles> is A monounsaturated fatty acid anion that is the conjugate base of 10-heptadecenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as long-chain fatty acid anion . It is also related to or classified as monounsaturated fatty acid anion .
The molecule <smiles>CCCCCCCCCCCCCCC[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[NH3+])O</smiles> is a primary ammonium ion resulting from the protonation of the amino group of beta-D-galactosyl-(1<->1')-sphinganine; major species at pH 7.3. It is a conjugate acid of a beta-D-galactosyl-(1<->1')-sphinganine.
The molecule <smiles>CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1cc(C)on1</smiles> is A sulfonamide compound having a 4-acetamidophenyl group attached to the sulfur atom and a 1,2-oxazol-3-yl group attached to the nitrogen atom. It has the role of drug metabolite. It has the role of marine xenobiotic metabolite. Its functional parent is sulfanilamide. Its functional parent is sulfamethoxazole. It is also related to or classified as sulfonamide . It is also related to or classified as isoxazoles .
The molecule <smiles>N[C@@H](CC(O)C(O)=O)C(O)=O</smiles> is an  amino dicarboxylic acid that is L-glutamic acid substituted by a hydroxy group at position 4. It is a conjugate acid of 4-hydroxy-L-glutamate(1-).  It is also related to or classified as secondary alcohol . It is also related to or classified as hydroxy-L-glutamic acid, amino dicarboxylic acid, non-proteinogenic L-alpha-amino acid.
The molecule <smiles>CC[C@H](C)[C@H](NC(C)=O)C(O)=O</smiles> is an N-acetyl-L-amino acid that is L-isoleucine in which one of the nitrogens attached to the nitrogen is replaced by an acetyl group. It is a conjugate acid of N-acetyl-L-isoleucinate.  It is also related to or classified as N-acetylisoleucine . It is also related to or classified as N-acetyl-L-amino acid, L-isoleucine derivative.
The molecule <smiles>CC(=O)C1=NC=CN=C1</smiles> is a pyrazine that is substituted by an acetyl group at position 2. It has been identified as one of the volatile flavor constituents in popcorn, bread crust, vinegar, and potato snacks. It has a role as a flavouring agent. It is an aromatic ketone and a member of pyrazines.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)OC</smiles> is N-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-1-methyl-4-imidazolesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCC(C(O)C([O-])=O)C([O-])=O</smiles> is dicarboxylate anion of 3-ethylmalic acid. It is also related to or classified as dicarboxylic acid dianion .
The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C3=C(OC(=CC3=O)C4=CC=C(OC)C=C4)C(OC)=C(O)C2OC)CO[C@@H]5OC([C@@H](O)[C@H](O)C5O)CO</smiles> is Nevadensin 5-gentiobioside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>[O-]C([C@H]([C@H](CC)C)NC(=O)C)=O</smiles> is A monocarboxylic acid anion that is the conjugate base of N-acetyl-L-isoleucine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has the role of human metabolite. It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as N-acyl-L-alpha-amino acid anion .
The molecule <smiles>C(/C=C\\Cl)Cl</smiles> is the (Z)-isomer of 1,3-dichloropropene. It is a 1,3-dichloropropene and a chloroalkene. It derives from a hydride of a propene.
The molecule <smiles>CCCCCCCCOc1ccc(cc1)C(=O)N[C@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)[C@@H](O)c1ccc(O)cc1)[C@@H](C)O</smiles> is A cyclic hexapeptide echinocandin antibiotic isolated from Aspergillus spp. By inhibiting the conversion of lanosterol to ergosterol, it invades a fungus' ability to synthesize cell walls. A modified form of echinocandin B, it is an antimycotic agent against Candida albicans. It has the role of antiinfective agent. It is also related to or classified as echinocandin, antibiotic antifungal drug.
The molecule <smiles>OS(=O)(=O)C(C([O-])=O)c1ccccc1</smiles> is A monocarboxylic acid anion that is the conjugate base of alpha-sulfophenylacetic acid. It is also related to or classified as organosulfonic acid . It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>CC1=CC=CC=C1S(=O)(=O)N2CCCCN3[C@@H](C2)[C@H]([C@@H]3CO)C4=CC=C(C=C4)C#CCN(C)C</smiles> is [(8R,9R,10R)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol. It is also related to or classified as benzenes, ring assembly, azetidines.