mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>OS(=O)(=O)c1ccc2ccccc2c1</smiles> is A naphthalenesulfonic acid in which the sulfo group is linked to position 2 of the naphthalene ring. It has the role of xenobiotic. It has the role of environmental contaminant. It is also related to or classified as naphthalenesulfonic acid.
The molecule <smiles>[H]C(=O)NC(Cc1ccc(O)c(c1)-c1cc(CC(NC([H])=O)C(O)=O)ccc1O)C(O)=O</smiles> is N,N'-diformyldityrosine. It has the role of Saccharomyces cerevisiae metabolite. Its functional parent is dityrosine. It is also related to or classified as biphenyls, N-formyl amino acid.
The molecule <smiles>[H]C(CS(O)=O)=O</smiles> is an organosulfinic acid that is methanesulfinic acid in which one of the methyl hydrogens has been replaced by a formyl group. It is a conjugate acid of 2-sulfinoacetaldehyde(1-). It is also related to or classified as organosulfinic acid . It is also related to or classified as alpha-CH2-containing aldehyde .
The molecule <smiles>C(CCCC(CCCC(C=C)=C)C)(CCCC(C)C)C</smiles> is A diterpene that is 3-methylidenehexadec-1-ene substituted at positions 7, 11 and 15 by a methyl group. It has the role of antimicrobial agent. It has the role of anti-inflammatory agent. It has the role of plant metabolite. It has the role of algal metabolite. It is also related to or classified as alkene . It is also related to or classified as diterpene .
The molecule <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)O[C@H]2[C@@H]([C@@H](C(=CO2)C(OC)=O)CC=O)C=C</smiles> is an iridoid monoterpenoid that is acetaldehyde in which on of the hydrogens of the methyl group has been replaced by a 2-(beta-D-glucopyranosyloxy)-3,4-dihydro-2H-pyran-4-yl group which is substituted at positions 3 and 5 by a vinyl and a methoxycarbonyl group, respectively (the 2S,3R,4S stereoisomer). It has the role of plant metabolite. It is also related to or classified as aldehyde . It is also related to or classified as beta-D-glucoside . It is also related to or classified as methyl ester .   It is also related to or classified as enoate ester . It is also related to or classified as pyrans, secoiridoid glycoside.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O</smiles> is a N-acyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 25 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.
The molecule <smiles>[S@](=O)(C=1C2=NC=C(O)C3=C2N(C=4C=CC=CC34)C(C1)=O)C</smiles> is 9-deoxycurtisin. It is also related to or classified as alkaloid . It is also related to or classified as organic heterotetracyclic compound.
The molecule <smiles>ClC1=C(O)C(Cl)=CC(=C1)C(=O)NC(C(=O)O)CC2NC(C(=O)O)(C(O)C(N)C(=O)O)CC2</smiles> is Kaitocephalin. Its functional parent is N-benzoylglycine. It is also related to or classified as N-acylglycine .
The molecule <smiles>[H]C(CS([O-])=O)=O</smiles> is an organosulfinate oxoanion resulting from the deprotonation of the sulfino group of sulfinoacetaldehyde. The major species at pH 7.3. It is also related to or classified as organosulfinate oxoanion .
The molecule <smiles>OC1CC(=O)c2c(O)cc(O)cc2C1</smiles> is A cyclic ketone that is 3,4-dihydronaphthalen-1(2H)-one substituted by hydroxy groups at positions 3, 6, and 8. It is also related to or classified as phenols . It is also related to or classified as cyclic ketone, beta-hydroxy ketone, aromatic ketone.
The molecule <smiles>N[C@H](CSSC[C@@H](N)C(O)=O)C(O)=O</smiles> is the D-enantiomer of cystine. It has the role of EC 1.2.1.11 (aspartate-semialdehyde dehydrogenase) inhibitor. It is also related to or classified as cystine .
The molecule <smiles>CNC[C@H](O)c1cccc(O)c1</smiles> is A member of the class of the class of phenylethanolamines that is (1R)-2-(methylamino)-1-phenylethan-1-ol carrying an additional hydroxy substituent at position 3 on the phenyl ring. It has the role of sympathomimetic agent. It has the role of alpha-adrenergic agonist. It has the role of cardiotonic drug. It has the role of protective agent. It has the role of mydriatic agent. It has the role of vasoconstrictor agent. It has the role of nasal decongestant.  It is also related to or classified as phenols . It is also related to or classified as phenylethanolamines, secondary amino compound.
The molecule <smiles>N[C@@H](CCC(=O)N[C@@H](CSS)C(=O)NCC(O)=O)C(O)=O</smiles> is A Glu-Cys-Gly tripeptide derivative of glutathione distinguished by an additional sulfhydryl substituent on the S of Cys. Its functional parent is glutathione. It is a conjugate acid of S-sulfanylglutathionate(1-). It is also related to or classified as S-substituted glutathione . It is also related to or classified as tripeptide . It is also related to or classified as L-cysteine derivative.
The molecule <smiles>S1C=2C(=NC(C)(C)C(C2CCC3=C4SC5=C(C(=O)C(C)(C)N[C@@]5(C)CC4=NC(C3=O)(C)C)C)=O)C[C@]6(C1=C(C(=O)C(C)(C)N6)C)C</smiles> is (-)-xylaridine D. It is also related to or classified as organosulfur heterocyclic compound, organic heteromonocyclic ring.
The molecule <smiles>C[Se+](C)C</smiles> is an organic cation consisting of three methyl groups covalently bound to a central selenium atom. It has a role as a human xenobiotic metabolite. It derives from a dimethylselenide.
The molecule <smiles>O[C@H]1[C@@H](O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H]1OP([O-])([O-])=O</smiles> is octaanion of 1D-myo-inositol 3,4,5,6-tetrakisphosphate arising from global deprotonation of the acidic phosphate OH groups. It has the role of human metabolite. It is also related to or classified as inositol phosphate oxoanion.
The molecule <smiles>COc1cc2ccc(=O)oc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A member of the class of  coumarins that is scopoletin attached to a beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It has the role of plant metabolite. Its functional parent is scopoletin. It is also related to or classified as beta-D-glucoside . It is also related to or classified as coumarins, monosaccharide derivative.
The molecule <smiles>C(\C/C=C\C/C=C\C/C=C\CC)=C\C/C=C\C/C=C\CCC(=O)OCC(CO)O</smiles> is A 1-monoglyceride resulting from the formal condensation of the carboxy group of 1-all-cis-docosa-4,7,10,13,16,19-hexaenoic acid with one of the primary hydroxy groups of glycerol. Its functional parent is all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is also related to or classified as 1-monoglyceride .
The molecule <smiles>[NH3+]C(CSSCC([NH3+])C([O-])=O)C([O-])=O</smiles> is an amino acid zwitterion that is the tautomer of cystine. It has the role of mouse metabolite. It has the role of human metabolite. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>CC[C@]1(C[C@@H](C2=C([C@H]1C(=O)[O-])C(=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4OC)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)[NH3+])O</smiles> is a zwitterion obtained by transfer of a proton from the carboxy to the primary amino group of 10-carboxy-13-deoxydaunorubicin; major species at pH 7.3. It is a tautomer of a 10-carboxy-13-deoxydaunorubicin.
The molecule <smiles>O=C1N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(N[C@H]1CC2=CC=C(OCC=CC)C=C2)=O)CC(C)C)C)CC3=CC=CC=C3)CC(C)C)C</smiles> is Pseudoxylallemycin E. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>COC1=CC(=CC(=C1OC(CO)C(C2=CC(=C(C=C2)O)OC)O)OC)C3C4COC(C4CO3)C5=CC(=C(C=C5)O)OC</smiles> is a lignan isolated from the seeds of Euryale ferox. It has a role as a plant metabolite and an antioxidant. It is a lignan and a member of guaiacols.
The molecule <smiles>COc1cc2ccc(=O)oc2cc1O</smiles> is A hydroxycoumarin that is umbelliferone bearing a methoxy substituent at position 6. It has the role of plant growth regulator. It has the role of plant metabolite. Its functional parent is umbelliferone. It is also related to or classified as hydroxycoumarin.
The molecule <smiles>Cc1c(C([O-])=O)c(O)cc2cc3C(=O)c4cc(O)cc(O)c4C(=O)c3c(O)c12</smiles> is A hydroxy monocarboxylic acid anion that is the conjugate base of tetracenomycin F1, obtained by deprotonation of the carboxy group. It is a conjugate acid of tetracenomycin D3(2-). It is also related to or classified as hydroxy monocarboxylic acid anion.
The molecule <smiles>C(=C\C/C=C\C/C=C\CCCCCC(OCC(CO)O)=O)\C/C=C\CCCCC</smiles> is A 1-monoglyceride resulting from the formal condensation of 1-(all-cis-docosa-7,10,13,16-tetraenoic acid (adrenic acid) with one of the primary hydroxy groups of glycerol. It has the role of EC 3.1.1.4 (phospholipase A2) inhibitor. It has the role of cyclooxygenase 2 inhibitor. Its functional parent is all-cis-docosa-7,10,13,16-tetraenoic acid. It is also related to or classified as 1-monoglyceride .
The molecule <smiles>[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@H](O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)C=CC(=O)C2</smiles> is an anabolic steroid that differs from testosterone by having a 1,2-double bond instead of a 4,5-double bond in its A ring. A potent androgen with anabolic properties, it was legally sold as a prohormone in the U.S.A. until 2005, when it was reclassified as a Schedule III drug. It has the role of anabolic agent. It is also related to or classified as 3-oxo-Delta(1) steroid . It is also related to or classified as 17beta-hydroxy steroid . It is also related to or classified as anabolic androgenic steroid.
The molecule <smiles>C([C@H]([NH3+])CSSC[C@H](C(=O)[O-])[NH3+])(=O)[O-]</smiles> is A cysteine zwitterion derived from D-cysteine by transfer of a proton from each of the carboxy groups to the amino groups. It is also related to or classified as cystine zwitterion .
The molecule <smiles>[Si](O[Si](O[Si](O[Si](O[Si](O[Si](O[Si](C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)(C)C</smiles> is an organosiloxane that is heptasiloxane in which all the hydrogens have been replaced by methyl groups. It is also related to or classified as organosiloxane.
The molecule <smiles>O=C(OC/C=C/CCC/C=C/CCCCCC)C1=CC(O)=C(N)C=C1</smiles> is B-5354b. It is also related to or classified as phenols . It is also related to or classified as benzoate ester.
The molecule <smiles>S1C=2C(=NC(C)(C)C(C2CCC3=C4SC5=C(C(=O)C(C)(C)N[C@]5(C)CC4=NC(C3=O)(C)C)C)=O)C[C@]6(C1=C(C(=O)C(C)(C)N6)C)C</smiles> is Meso-xylaridine D. It is also related to or classified as organosulfur heterocyclic compound, organic heteromonocyclic ring.
The molecule <smiles>CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)c1ccccc1</smiles> is A tropane alkaloid that is the (S)-tropic acid ester of 6beta,7beta-epoxy-1alphaH,5alphaH-tropan-3alpha-ol. It has the role of metabolite. It has the role of antidepressant. It has the role of muscarinic antagonist. It has the role of mydriatic agent. It has the role of antiemetic. It has the role of antispasmodic drug. It has the role of anaesthesia adjuvant. It has the role of adjuvant. Its functional parent is (S)-tropic acid. It is also related to or classified as epoxide . It is also related to or classified as propanoate ester . It is also related to or classified as tropane alkaloid, tertiary amino compound.
The molecule <smiles>CCC(=C1C(=O)CC(CC1=O)C(=O)[O-])[O-]</smiles> is an organic anion derived from prohexadione by deprotonation of both the carboxy group and a hydroxy group of any of the enolate forms of the triketo moiety. The corresponding calcium salt, prohexadione-calcium, is used as an anti-lodging agent in small-grain cereals. It has a role as a plant growth regulator and a gibberellin biosynthesis inhibitor. It is a conjugate base of a prohexadione.
The molecule <smiles>CC[C@H](O)C(O)=O</smiles> is an optically active form of 2-hydroxybutyric acid having (S)-configuration. It is a conjugate acid of (S)-2-hydroxybutyrate. It is also related to or classified as 2-hydroxybutyric acid . It is also related to or classified as (2S)-2-hydroxy monocarboxylic acid .
The molecule <smiles>O1[C@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@H]([C@H]3O)O)[C@@H](O)[C@H](O)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]([C@H]1CN)O</smiles> is Inosamycin E. It is also related to or classified as glycoside . It is also related to or classified as amino cyclitol.
The molecule <smiles>OCC(COC(CCCCCCCCCCC/C=C\CCCCCCCC)=O)O</smiles> is A fatty acid ester resulting from the formal condensation of the hydroxy group at position-1 of glycerol with the carboxy group of erucic acid. It has the role of food emulsifier. Its functional parent is glycerol. Its functional parent is erucic acid. It is also related to or classified as fatty acid ester . It is also related to or classified as 1-monoglyceride .
The molecule <smiles>Cl.OC(CCN1CCCCC1)(C1CCCC1)c1ccccc1</smiles> is the hydrochloride salt of cycrimine. A central anticholinergic, it is used as its hydrochloride salt in the management and treatment of Parkinson's disease. It has the role of antiparkinson drug. It has the role of muscarinic antagonist. It is also related to or classified as hydrochloride.
The molecule <smiles>O=C(O)/C=C\NC(=O)[C@@H](O)C(C)C</smiles> is Enamidin. Its functional parent is acrylic acid. It is also related to or classified as olefinic compound.
The molecule <smiles>C[n+]1cc2c3OCOc3ccc2c2ccc3cc4OCOc4cc3c12</smiles> is sanguinarine. It is also related to or classified as benzophenanthridine alkaloid, alkaloid antibiotic, botanical anti-fungal agent.
The molecule <smiles>C1=CNC(=O)NC1=O</smiles> is a common and naturally occurring pyrimidine nucleobase in which the pyrimidine ring is substituted with two oxo groups at positions 2 and 4. Found in RNA, it base pairs with adenine and replaces thymine during DNA transcription. It has a role as a prodrug, a human metabolite, a Daphnia magna metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite, a mouse metabolite and an allergen. It is a pyrimidine nucleobase and a pyrimidone. It is a tautomer of a (4S)-4-hydroxy-3,4-dihydropyrimidin-2(1H)-one.
The molecule <smiles>O=C1O[C@](C(=O)OC)(CC2=CC(=C(O)C=C2)CC=C(C)C)C(=C1OC([C@@H](O)CC3=C(O)C=CC(=C3)C[C@]4(OC(=O)C(=C4C5=CC=C(O)C=C5)O)C(=O)OC)(C)C)C6=CC=C(O)C=C6</smiles> is Asperbutenolide A. Its functional parent is tetracarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>CCC#CC(CN(C)C)(C)C</smiles> is an acetylenic compound that is 2,2-tetramethyl-3-hexyn-1-amine in which both amino hydrogens have been replaced by methyl groups. It is also related to or classified as tertiary amine . It is also related to or classified as acetylenic compound .
The molecule <smiles>C(CCCCCCCCCCCC)CCCCCCCCC(OCC(O)CO)=O</smiles> is A fatty acid ester resulting from the formal condensation of the hydroxy group at position-1 of glycerol with the carboxy group of docosanoic acid. It has the role of antineoplastic agent. It has the role of plant metabolite. Its functional parent is glycerol. Its functional parent is docosanoic acid. It is also related to or classified as fatty acid ester . It is also related to or classified as 1-monoglyceride .
The molecule <smiles>COC1=C[C@]23CCN(C)[C@H](Cc4ccc(OC)c(O)c24)C3=CC1=O</smiles> is A morphinane alkaloid from the opium poppy, in which the 5,6,8,14-tetradehydromorphinan-7-one skeleton is substituted at position 4 by a hydroxyl group, positions 3 and 6 by methoxy groups and position N17 by a methyl group. An intermediate in the biosynthesis of narcotic analgesics such as morphine and codeine. It has the role of metabolite. It has the role of anti-HBV agent. It is also related to or classified as morphinane alkaloid.
The molecule <smiles>C=1C=C(C=CC1)C([C@H](NC)C)=O</smiles> is A 2-methylamino-1-phenylpropan-1-one that has (R)-configuration. It is also related to or classified as 2-methylamino-1-phenylpropan-1-one .
The molecule <smiles>CC[C@H](O)C([O-])=O</smiles> is A hydroxy monocarboxylic acid anion that is the conjugate base of (S)-2-hydroxybutyric acid, obtained by decarboxylation of the carboxy group. It is also related to or classified as 2-hydroxybutyrate .
The molecule <smiles>[H]C(=O)[C@H](N)[C@@H](O)[C@H](O)[C@H](O)CO</smiles> is the open-chain form of D-glucosamine. Its functional parent is aldehydo-D-glucose. It is also related to or classified as D-glucosamine .
The molecule <smiles>CC[C@H](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)O</smiles> is a fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of (R)-2-hydroxybutanoyl-CoA; major species at pH 7.3. It is a conjugate acid of a (R)-2-hydroxybutanoyl-CoA.
The molecule <smiles>S=C=N/C(/C(=O)O[C@H]1[C@H](O[C@H]2O[C@H]([C@](O)([C@@H](OC(=O)[C@@H](CC)C)C)[C@H](C2)O)C)[C@@H](O)[C@H]([C@@]3(O)C(O)=C(C(=N)C(C3)=O)C(=O)O)O[C@@H]1COC(=O)C)=C/C</smiles> is O-demethylpaulomycin A. Its functional parent is tetracarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>[H]C(=C([H])C(=O)CC(=O)C(O)=O)C(O)=O</smiles> is A heptenedioic acid that is hept-2-enedioic acid substituted by oxo groups at positions 4 and 6. It is a conjugate acid of 4,6-dioxohept-2-enedioate. It is also related to or classified as heptenedioic acid, oxo dicarboxylic acid, beta-diketone.
The molecule <smiles>OCC(COC(CCCCCCCCC/C=C\CCCCCCCC)=O)O</smiles> is A 1-monoglyceride resulting from the formal condensation of the carboxy group of (11Z)-icosenoic acid (also known as gondoic acid) with one of the primary hydroxy groups of glycerol. It is also related to or classified as 1-monoglyceride . It is also related to or classified as organic molecular entity.
The molecule <smiles>Cl.CN(C)CCOC(=O)[C@H](c1ccccc1)C1(O)CCCC1</smiles> is the hydrochloride salt of (R)-cyclopentolate. It is also related to or classified as cyclopentolate hydrochloride, hydrochloride.
The molecule <smiles>C=1C=C(C=CC1)C(C(NC)C)=O</smiles> is an aromatic ketone that is propiophenone in which the hydrogen alpha- to the keto group has been replaced by a methylamino group. It is also related to or classified as secondary amino compound, aromatic ketone.
The molecule <smiles>CC(=CCCC(=O)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</smiles> is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate groups of 7-methyl-3-oxooct-6-enoyl-CoA; major species at pH 7.3. It is a conjugate base of a 7-methyl-3-oxooct-6-enoyl-CoA.
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C[C@@H](O)CCCCCCCCCCCCCCC)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is A 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3S)-hydroxyoctadecanoyl-CoA; major species at pH 7.3. It is also related to or classified as 3-hydroxy fatty acyl-CoA(4-) . It is also related to or classified as long-chain fatty acyl-CoA(4-) .
The molecule <smiles>O=C1C=C(OCCC2=CC=C(O)C=C2)C[C@@H]([C@]1(O)CC)O</smiles> is Trieffusol C. It is also related to or classified as alcohol . It is also related to or classified as phenols .
The molecule <smiles>CCCCC[C@@H](/C=C/[C@@H]1[C@H](C2CC(C2)O1)C/C=C\\CCCC(=O)O)O</smiles> is a member of the class of thromboxanes that is thromboxane A2 in which the bridging oxygen has been replaced by a methylene group. It has a role as a vasoconstrictor agent and a thromboxane A2 agonist. It is a thromboxane, a hydroxy monocarboxylic acid, a bridged compound, a cyclic ether and a secondary allylic alcohol. It derives from a thromboxane A2. It is a conjugate acid of a carbocyclic thromboxane A2(1-).
The molecule <smiles>OCc1ccccc1O</smiles> is A hydroxybenzyl alcohol that is phenol substituted by a hydroxymethyl group at C-2. It has the role of human urinary metabolite. Its functional parent is phenol. Its functional parent is benzyl alcohol.  It is also related to or classified as aromatic primary alcohol . It is also related to or classified as hydroxybenzyl alcohol.
The molecule <smiles>C(CCCCCCCCCCCC(OCC(CO)O)=O)CCCCCCC</smiles> is A 1-monoglyceride resulting from the formal condensation of the carboxy group of icosanoic acid with one of the primary hydroxy groups of glycerol. It has the role of plant metabolite. Its functional parent is icosanoic acid. It is also related to or classified as 1-monoglyceride .
The molecule <smiles>O=C(O)[C@](O)([C@@H](N)CC(C)C)CC=1NC=NC1</smiles> is Leuhistin. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CCCC(SC[C@@H](C([O-])=O)[NH3+])(C)CCO</smiles> is an S-conjugate L-cysteine zwitterion substituted by a (1-hydroxy-3-methylhexan-3-yl) group; major species at pH 7.3. It is also related to or classified as S-alkyl-L-cysteine zwitterion .
The molecule <smiles>Oc1ccc(cc1)-c1coc2cc3OCOc3c(O)c2c1=O</smiles> is A hydroxyisoflavone that is 6,7-methylenedioxyisoflavone substituted by hydroxy groups at positions 5 and 4'. It has the role of metabolite. It has the role of antineoplastic agent. It has the role of immunomodulator. It is also related to or classified as organic heterotricyclic compound, hydroxyisoflavone, oxacycle.
The molecule <smiles>OC(=O)C(Cc1ccc(O)c(O)c1)OC(=O)\C=C\c1ccc(O)c(O)c1</smiles> is the 1-carboxy-2-(2,4-dihydroxyphenyl)ethyl ester of trans-caffeic acid. It has the role of antioxidant. It has the role of non-steroidal anti-inflammatory drug. It has the role of serine proteinase inhibitor. It has the role of EC 1.1.1.21 (aldehyde reductase) inhibitor. It has the role of peripheral nervous system drug. It has the role of plant metabolite. Its functional parent is trans-caffeic acid. It is a conjugate acid of rosmarinate.    It is also related to or classified as carboxylic ester . It is also related to or classified as monocarboxylic acid, phenylpropanoid, polyphenol.
The molecule <smiles>C1=CC=C(C=C1)[As]=O</smiles> is an arsine oxide derived from phenylarsine. It has a role as an EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor, an apoptosis inducer and an antineoplastic agent.
The molecule <smiles>CN(C)CCC[C@]1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F</smiles> is a 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile that has R-configuration at the chiral centre. It is the inactive enantiomer of citalopram. It is a conjugate base of a (R)-citalopram(1+). It is an enantiomer of an escitalopram.
The molecule <smiles>C1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[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[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)O)O)O</smiles> is A beta-D-glucan in which six D-glucose residues are connected by beta(1->3) linkages.  It is also related to or classified as beta-D-glucan . It is also related to or classified as glucohexaose.
The molecule <smiles>O[C@@H](COP(=O)(OCC[N+](C)(C)C)[O-])COC(CCCCCCC[C@@H]1[C@H](CCCCCCCC)O1)=O</smiles> is an lysophosphatidylcholine derived from epoxidation across the double bond of 1-O-oleoyl-sn-glycero-3-phosphocholine.  It is also related to or classified as 1-O-acyl-sn-glycero-3-phosphocholine . It is also related to or classified as lysophosphatidylcholine 18:0 . It is also related to or classified as oxidized 1-acyl-sn-glycero-3-phosphocholine zwitterion.
The molecule <smiles>CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCOP([O-])(=O)OP([O-])([O-])=O</smiles> is trianion of geranylgeranyl diphosphate arising from deprotonation of the three acidic OH groups of the diphosphate. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>CCCC(SC[C@@H](C(NCC([O-])=O)=O)[NH3+])(C)CCO</smiles> is an S-conjugate L-cysteinylglycine zwitterion substituted by a (1-hydroxy-3-methylhexan-3-yl) group; major species at pH 7.3. It is also related to or classified as S-substituted L-cysteinylglycine zwitterion .
The molecule <smiles>CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)cc(OCC(O)=O)c4c3C2=O</smiles> is rifamycin B. It is a conjugate acid of rifamycin B(2-).  It is also related to or classified as carboxylic acid .  It is also related to or classified as acetate ester . It is also related to or classified as rifamycins, organic heterotetracyclic compound.