mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>O=C1C=2OC([C@H]3C[C@H](OC(=O)C)[C@@H](C[C@H]3C2C(=O)C=4C1=C(O)C(=C(O)C4)C)C)(C)C</smiles> is [(2R,3S,4aS,12bR)-8,10-dihydroxy-2,5,5,9-tetramethyl-7,12-dioxo-1,2,3,4,4a,12b-hexahydronaphtho[2,3-c]isochromen-3-yl] acetate. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>O1C23C(C4(C(C5(C(C(CC5)C(C/C=C/C(OC6OC(C(O)C(O)C6O)CO)(C)C)C)(CC4)C)C)C=C2)C1OC)CCC(OC7OC(C(O)C(O)C7O)CO)C3(C)C</smiles> is Goyaglycoside g.  It is also related to or classified as glycoside . It is also related to or classified as cucurbitacin.
The molecule <smiles>[H]O[Sb]([O-])([O-])=O</smiles> is A divalent inorganic anion obtained by removal of two protons from antimonic acid. It is a conjugate acid of antimonate(3-). It is also related to or classified as antimony oxoanion, divalent inorganic anion.
The molecule <smiles>CC1C=C(CCCCCCCCCCCCCCCCC(C(CCCCCCCCCCCC)O)O)C(=O)O1</smiles> is an artemoin in which the two hydroxy groups on the C-30 side-chain are located at positions 17 and 18. It has the role of mouse metabolite. It has the role of plant metabolite. It has the role of rat metabolite. It is also related to or classified as artemoin.
The molecule <smiles>O=C1C=2OC([C@H]3C[C@H](O)[C@@H](C[C@H]3C2C(=O)C=4C1=C(O)C(=C(O)C4)C)C)(C)C</smiles> is 10-dihydro-12-hydroxynaphterpin. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>Nc1cnn(C(=O)C(\[O-])=C\C=C\C([O-])=O)c(=O)c1Cl</smiles> is A monocarboxylic acid anion arising from deprotonation of the carboxy and enol groups of 5-amino-4-chloro-2-(2-hydroxymuconoyl)pyridazin-3(2H)-one; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>NC(=O)[C@@H]1CCC[NH2+]C1</smiles> is the cation resulting from the protonation of the piperidine nitrogen of (R)-nipecotamide. It is a conjugate acid of (R)-nipecotamide. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>O1C(CC(=O)C2=C1C=CC(OC)=C2)C3=CC(OC)=C(OC)C=C3</smiles> is 6,3',4'-Trimethoxyflavanone. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>CC(=O)OP(O)(O)=O</smiles> is an acyl monophosphate in which the acyl group specified is acetyl. 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 acetyl phosphate(1-). It is also related to or classified as acyl monophosphate .
The molecule <smiles>[H][Cl+][H]</smiles> is chloronium. It is a conjugate acid of hydrogen chloride. It is also related to or classified as onium cation.
The molecule <smiles>CC(O)C(C)O</smiles> is A butanediol in which hydroxylation is at C-2 and C-3. It is also related to or classified as glycol . It is also related to or classified as secondary alcohol . It is also related to or classified as butanediol .
The molecule <smiles>CC1C=C(CCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCC)O)O)C(=O)O1</smiles> is an artemoin in which the two hydroxy groups on the C-30 side-chain are located at positions 15 and 16. It has the role of mouse metabolite. It has the role of plant metabolite. It has the role of rat metabolite. It is also related to or classified as artemoin.
The molecule <smiles>CC(C)=CCc1c(O)c(CC=C(C)C)c2[nH]c3c(O)cccc3c(=O)c2c1O</smiles> is Atalaphylline. Its functional parent is acridone. It is also related to or classified as acridines.
The molecule <smiles>C[C@H]([C@H]1C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N1)CC(C)C)CC3=CNC=N3)CCCNC(=N)N)CO)CCSC)CC4=CNC5=CC=CC=C54)NC(=O)CCNC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]6CCCN6C(=O)[C@@H]7CCCN7C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CN)C(=O)O)O</smiles> is a synthetic 25-membered heterodetic cyclic peptide consisting of a 14-membered linear component attached to an 11-membered cyclic portion. A CK2 inhibitor with potential antineoplastic activity. It has a role as an apoptosis inducer, an antineoplastic agent, an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor and an angiogenesis modulating agent. It is a heterodetic cyclic peptide and a polypeptide.
The molecule <smiles>[H]C(=O)C([H])=C([H])C([H])=C(O)C([O-])=O</smiles> is the conjugate base of 2-hydroxy-6-oxohexa-2,4-dienoic acid; major species at pH 7.3. It is also related to or classified as 6-oxo monocarboxylic acid anion, hydroxy monocarboxylic acid anion.
The molecule <smiles>CNC[C@@H]1OCCC2=C1SC=C2</smiles> is A member of the class of thienopyrans that is 4,7-dihydro-5H-thieno[2,3-c]pyran substituted by a (methylamino)methyl at position 7S. It is a trace amine-associated receptor 1 and serotonin 5-HT1A receptors agonist that has demonstrated efficacy in the treatment of patients with schizophrenia. It has the role of trace amine-associated receptor 1 agonist. It has the role of antidepressant. It has the role of psychotropic drug. It has the role of antipsychotic agent. It has the role of serotonergic agonist. It is also related to or classified as thienopyran, secondary amino compound.
The molecule <smiles>CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H]([NH3+])CC([O-])=O)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C([O-])=O</smiles> is dizwitterionic form of Ile(5)-angiotensin II (1-7) having both carboxy groups deprotonated and the aspartyl amino group and arginine side-chain protonated. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>C(C[C@@H](C(=O)O)N)CNCCCN</smiles> is the L-alpha-amino acid that is spermidine (1,5,10-triazadecane) carboxylated with S-configuration at the 2-position. It is a conjugate base of a carboxyspermidine(2+). It derives from a hydride of a spermidine.
The molecule <smiles>C\C(=C\C\C=C(/C)C(O)=O)[C@H]1CN[C@@H]([C@H]1CC(O)=O)C(O)=O</smiles> is an L-proline derivative that is L-proline substituted by a carboxymethyl group at position 3 and a 6-carboxyhepta-2,5-dien-2-yl group at position 4. It is isolated from the red alga, Chondria armata. It has the role of marine metabolite. It has the role of algal metabolite. It is a conjugate acid of isodomoate A(2-). It is also related to or classified as tricarboxylic acid, pyrrolidinecarboxylic acid, olefinic compound, L-proline derivative.
The molecule <smiles>O=C1NC(C(=O)NC1C(C)C)CC=2C3=C(C=CC=C3)N(C2)CC=C(C)C</smiles> is 3-[[1-(3-methylbut-2-enyl)indol-3-yl]methyl]-6-propan-2-ylpiperazine-2,5-dione. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CC(=O)CC(=O)C1=C(C2=C(C=C1CC(=O)OC)C(=O)C3=C(C2=O)C(=CC=C3)O)[O-]</smiles> is a phenolate anion resulting from the removal of a proton from the phenolic hydroxy group at position 5 of methyl nogalonate. The major species at pH 7.3. It is a conjugate base of a methyl nogalonate.
The molecule <smiles>OC(=O)CCCOc1ccc(Cl)cc1Cl</smiles> is A monocarboxylic acid that is butyric acid in which one of the hydrogens at position 4 is replaced by a 2,4-dichlorophenoxy group. A selective post-emergence herbicide. It has the role of synthetic auxin. It has the role of agrochemical. It has the role of phenoxy herbicide. It is a conjugate acid of 4-(2,4-dichlorophenoxy)butanoate.   It is also related to or classified as organochlorine compound . It is also related to or classified as monocarboxylic acid, aromatic ether.
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@H](O)CC1=CC(=O)CC[C@]31C</smiles> is an androstanoid that is testosterone substituted by a alpha-hydroxy group at position 7. A natural product found in Daphnia magna exposed to the biocide tributyltin. It has the role of androgen. It has the role of mouse metabolite. It has the role of Daphnia magna metabolite. Its functional parent is testosterone. It is also related to or classified as 17beta-hydroxy steroid . It is also related to or classified as 7alpha-hydroxy steroid . It is also related to or classified as 3-oxo-Delta(4) steroid . It is also related to or classified as androstanoid.
The molecule <smiles>O=C1N(CC(=O)O[C@H]([C@@H](C(=O)[C@@](O)(C)C(NCC(NC(C=C1)=C)=O)=O)C)CCCCCCCCCCC(CC)C)C</smiles> is BE-43547-B2. It is also related to or classified as lactam . It is also related to or classified as macrolide .
The molecule <smiles>CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CC(O)=O)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(O)=O</smiles> is an angiotensin compound consisting of the linear heptapeptide sequence L-Asp-L-Arg-L-Val-L-Tyr-L-Ile-L-His-L-Pro. It has the role of vasodilator agent. It is also related to or classified as angiotensin.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@@]3(C[C@@H]([C@H]([C@@H](O3)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a sialotriaosylceramide consisting of beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc attached to the primary hydroxy function of ceramide(d18:1/23:0). It has a role as a mouse metabolite. It derives from a tricosanoic acid.
The molecule <smiles>C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC=NC=C3)O[C@H]1CN(C)C(=O)C4=CC=CC=C4F)[C@H](C)CO</smiles> is 2-fluoro-N-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(2-pyridin-4-ylethynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=CC=C(C3OC4=C(C(=O)C3)C=CC(O)=C4)C=C2)COC(=O)C</smiles> is 6''-Acetylliquiritin. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>Oc1c(Cl)cc(cc1Cl)N=C1C=CC(=O)C=C1</smiles> is 1,4-benzoquinone imine having a 3,5-dichloro-4-hydroxyphenyl substituent attached to the nitrogen atom. Its functional parent is 1,4-benzoquinone imine. Its functional parent is indophenol. It is also related to or classified as dichlorobenzene . It is also related to or classified as quinone imine.
The molecule <smiles>[O-]C(=O)CN(CC([O-])=O)Cc1cccc(n1)-c1cc(cc(n1)-c1cccc(CN(CC([O-])=O)CC([O-])=O)n1)C12OOC(c3ccccc13)c1ccccc21</smiles> is ep-atta(4-). Its functional parent is atta(4-). It is also related to or classified as tetracarboxylic acid anion.
The molecule <smiles>CCC(/C=C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)[O-])O</smiles> is an icosanoid anion that is the conjugate base of 18-HEPE, arising from deprotonation of the carboxylic acid group; major species at pH 7.3. It has a role as a human xenobiotic metabolite. It is a hydroxy fatty acid anion, a polyunsaturated fatty acid anion, a long-chain fatty acid anion and an icosanoid anion. It is a conjugate base of a 18-HEPE.
The molecule <smiles>O=C([O-])[C@@H](N)[C@@H](C)[NH3+]</smiles> is major microspecies at pH 7.3. It is also related to or classified as L-alpha-amino acid zwitterion .
The molecule <smiles>OC(/C(=C/C=C/C(C)=O)/O)=O</smiles> is A 2-hydroxy-6-oxohepta-2,4-dienoic acid which has 2Z,4E configuration. It is a conjugate acid of (2Z,4E)-2-hydroxy-6-oxohepta-2,4-dienoate. It is also related to or classified as 2-hydroxy-6-oxo-2,4-heptadienoic acid .
The molecule <smiles>O(C=1C=C(C=CC1O)/C=C/C(=O)NC=2C(=CC=CC2)C(O)=O)C</smiles> is Avenanthramide E. It is also related to or classified as alkaloid . It is also related to or classified as benzamides.
The molecule <smiles>COCCOC[C@H](CC1(CCCC1)C(=O)N[C@H]1CC[C@H](CC1)C(O)=O)C(=O)Oc1ccc2CCCc2c1</smiles> is the 2,3-dihydro-1H-inden-5-yl ester of the active enantiomer of candoxatrilat. Candoxatril is an orally active prodrug of candoxatrilat, a potent neutral endopeptidase (NEP, neprilysin) inhibitor used in the treatment of chronic heart failure. It has the role of EC 3.4.24.* (metalloendopeptidase) inhibitor. Its functional parent is candoxatrilat. Its functional parent is indan-5-ol.  It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as monocarboxylic acid, dicarboxylic acid monoester.
The molecule <smiles>O=C1N2[C@H](C(=O)OC(C(O)CC(=O)CC)(CC(C3OC(CC3)CCC=C(C(C(CCC=C1)C)=O)C)C)C)CCCC2</smiles> is Nocardiopsin A. It is also related to or classified as lactam . It is also related to or classified as macrolide .
The molecule <smiles>Oc1cc(OS([O-])(=O)=O)cc2occ(-c3ccc(OS([O-])(=O)=O)cc3)c(=O)c12</smiles> is the conjugate base of genistein 4',7-disulfate. It is also related to or classified as organosulfonate oxoanion .
The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP(O)(O)=O</smiles> is A polyprenol phosphate having ten prenyl units in the chain (the all-trans-isomer). It is a conjugate acid of decaprenol phosphate(2-). It is also related to or classified as polyprenol phosphate.
The molecule <smiles>C=1C=CC2=C(C1)C(N3C=4C=CC=CC4C(N[C@H](C3=N2)CC5(C=6C=CC=CC6N7C5N[C@](C7=O)(CC(C)C)[H])O)=O)=O</smiles> is asperlicin. It has the role of Aspergillus metabolite. It is also related to or classified as organic heterotetracyclic compound, asperlicins.
The molecule <smiles>CC(C1=CN=C(C=C1)CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3)O</smiles> is a member of the class of thiazolidenediones that is the hydroxy derivative of pioglitazone. It has a role as a human xenobiotic metabolite. It is a member of thiazolidinediones, a member of pyridines and an aromatic ether. It derives from a pioglitazone.
The molecule <smiles>OC(=CC=CC(=O)C)C([O-])=O</smiles> is A 6-oxo monocarboxylic acid anion that is the conjugate base of 2-hydroxy-6-oxo-2,4-heptadienoic acid, obtained by deprotonation of the carboxy group. Major species at pH 7.3. It has the role of bacterial xenobiotic metabolite. It is also related to or classified as 6-oxo monocarboxylic acid anion, hydroxy monocarboxylic acid anion.
The molecule <smiles>O=C(NCC1=CN2C=C(CNCC3CCCCC3)C=CC2=N1)C1=CC(=O)N2C=CC=CC2=N1</smiles> is A secondary carboxamide resulting from the formal condensation of the carboxy group of 4-oxo-4H-pyrido[1,2-a]pyrimidine-2-carboxylic acid with the primary amino group of 1-[2-(aminomethyl)imidazo[1,2-a]pyridin-6-yl]-N-(cyclohexylmethyl)methanamine. It is a highly potent and selective first-in-class small molecule inhibitor of METTL3 (N6-adenosine-methyltransferase 70 kDa subunit) enzyme activity and exhibits anti-leukaemic activity. It has the role of EC 2.1.1.348 (mRNA m6A methyltransferase) inhibitor. It has the role of antineoplastic agent. It has the role of apoptosis inducer. It is also related to or classified as secondary carboxamide . It is also related to or classified as pyridopyrimidine . It is also related to or classified as imidazopyridine, secondary amino compound.
The molecule <smiles>ClC(Cl)=C(Cl)Cl</smiles> is A chlorocarbon that is tetrachloro substituted ethene. It has the role of nephrotoxic agent.  It is also related to or classified as chlorocarbon . It is also related to or classified as chloroethenes.
The molecule <smiles>COC1=CC(OC)=NC(NC(=O)NS(=O)(=O)NC2=CC=CC=C2C(=O)N(C)C)=N1</smiles> is an N-sulfonylurea and sulfuric amide resulting from the formal condensation of sulfuric acid with the primary amino group of 1-(4,6-dimethoxypyrimidin-2-yl)urea and with the primary amino group of 2-amino-N,N-dimethylbenzamide (1 mol eq. of each). An acetolactate synthase inhibitor, it is used as a pre- and post-emergent herbicide for the treatment of grasses and broad-leaved weeds in rice crops. It has the role of EC 2.2.1.6 (acetolactate synthase) inhibitor. It has the role of herbicide. It is also related to or classified as tertiary carboxamide .   It is also related to or classified as N-sulfonylurea . It is also related to or classified as aromatic ether, sulfuric amide.
The molecule <smiles>CSS(=O)(=O)C</smiles> is a sulfonic acid derivative obtained by condensaton of methanesulfonic acid with methanethiol. It has a role as a metabolite. It derives from a methanesulfonic acid and a methanethiol.
The molecule <smiles>CC(C)=CCc1c(O)cc(O)c2C(=O)C[C@H](Oc12)c1ccc(O)cc1</smiles> is A trihydroxyflavanone that is (S)-naringenin having a prenyl group at position 8. It has the role of platelet aggregation inhibitor. It has the role of plant metabolite. Its functional parent is (S)-naringenin. It is a conjugate acid of sophoraflavanone B(1-). It is also related to or classified as 4'-hydroxyflavanones . It is also related to or classified as (2S)-flavan-4-one . It is also related to or classified as trihydroxyflavanone.
The molecule <smiles>[O-]C(/C(=C/C=C/C(C)=O)/O)=O</smiles> is A 2-hydroxy-6-oxo-2,4-heptadienoate which has 2Z,4E configuration. Obtained by deprotonation of the carboxy group of (2Z,4E)-2-hydroxy-6-oxohepta-2,4-dienoic acid, it is the major species at pH 7.3. It is also related to or classified as 2-hydroxy-6-oxo-2,4-heptadienoate .
The molecule <smiles>O[C@@H]1[C@@H](COS(O)(=O)=O)O[C@@H](Oc2cc(O)c3c(c2)occ(-c2ccc(OS(O)(=O)=O)cc2)c3=O)[C@H](O)[C@H]1O</smiles> is A bisulfonated derivative of genistin. It is a conjugate acid of genistin 4',6''-disulfate(2-). It is also related to or classified as beta-D-glucoside .
The molecule <smiles>CC(C)C(=O)C1=C(C(=C(C(=C1O)CC=C(C)C)O)CC=C(C)C)O</smiles> is a 2-acyl-4,6-diprenylphloroglucinol in which the acyl group is specified as isobutyryl. It has a role as an agrochemical and an insecticide.
The molecule <smiles>P(OC[C@H]1O[C@@H](N2C=CC(=NC2=O)NC(=O)C)[C@H](O)[C@@H]1O)(OP(OP(O)(O)=O)(O)=O)(O)=O</smiles> is N4-Acetylcytidine triphosphate. Its functional parent is N(4)-acetylcytidine. It is also related to or classified as organic molecular entity.
The molecule <smiles>C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O</smiles> is a quercetin O-glycoside that consists of quercetin attached to a beta-D-glucuronopyranosyl moiety at position 3 via a glycosidic linkage. Isolated from Salvia and Phaseolus vulgaris, it exhibits antioxidant and antidepressant activities. It has a role as a metabolite, an antioxidant and an antidepressant. It is a beta-D-glucosiduronic acid and a quercetin O-glycoside.
The molecule <smiles>[H][C@@]1(Cc2c[nH]c3cccc(CC=C(C)C)c23)NC(=O)\C(C1=O)=C(\C)[O-]</smiles> is conjugate base of (3Z,5S)-3-(1-hydroxyethylidene)-5-{[4-(3-methylbut-2-en-1-yl)-1H-indol-3-yl]methyl}pyrrolidine-2,4-dione arising from deprotonation of the enolic hydroxy group; major species at pH 7.3. It is also related to or classified as organic anion.
The molecule <smiles>CC(C)Nc1cccnc1N1CCN(CC1)C(=O)c1cc2cc(NS(C)(=O)=O)ccc2[nH]1</smiles> is the amide resulting from the formal condensation of 5-[(methylsulfonyl)amino]-1H-indole-2-carboxylic acid and 4-amino group of 1-[3-(isopropylamino)pyridin-2-yl]piperazine, delavirdine is 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 sulfonamide . It is also related to or classified as aminopyridine, N-acylpiperazine, indolecarboxamide.
The molecule <smiles>CCS(=O)(=O)C1=CC(=CN=C1C1=NC2=CC(=CC=C2O1)S(=O)C(F)(F)F)C1CC1</smiles> is A 1,3-benzoxazole substituted by 5-cyclopropyl-3-(ethylsulfonyl)pyridin-2-yl and (trifluoromethyl)sulfinyl groups at positions 2 and 5, respectively. It is also related to or classified as sulfoxide .  It is also related to or classified as sulfone . It is also related to or classified as organofluorine compound . It is also related to or classified as pyridines, cyclopropanes, 1,3-benzoxazoles.
The molecule <smiles>CC1=C(SC=C1)C(=CCCN2CCC[C@H](C2)C(=O)O)C3=C(C=CS3)C.Cl</smiles> is a hydrochloride resulting from the reaction of equimolar amounts of tiagabine and hydrogen chloride. A GABA reuptake inhibitor, it is used for the treatment of epilepsy. It has a role as an anticonvulsant and a GABA reuptake inhibitor. It contains a tiagabine(1+).
The molecule <smiles>COC1=CC=CC2=C1C3=C(C=CC=C3OC)N=N2</smiles> is an azaarene that is benzo[c]cinnoline with methoxy substituents at positions 1 and 10. It is isolated from Streptomyces sp. strain 4849 with pharmaceutical potential as an inhibitor of interleukin-4 receptor (IL-4). It has a role as a metabolite and an antimicrobial agent. It is an azaarene, an aromatic ether and an organic heterotricyclic compound.
The molecule <smiles>C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)Br)O[C@@H]1CN(C)C(=O)CCN3CCCCC3)[C@@H](C)CO</smiles> is N-[[(4S,5S)-8-bromo-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methyl-3-(1-piperidinyl)propanamide. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>O=C(O)C(CC(=O)OC(C(OC(=O)CC(C(=O)O)CC(=O)O)CC(CCCCCCCCC(O)C([N+]1=CC(O)=CC=C1)C)C)C(CCCC)C)CC(=O)O</smiles> is Fumonisin P3. Its functional parent is pentacarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>COC1=C(C=CC(=C1)C[C@H]2CO[C@@H]([C@H]2CO)C3=CC(=C(C=C3)O)OC)O</smiles> is a lignan that is tetrahydrofuran substituted at positions 2, 3 and 4 by 4-hydroxy-3-methoxyphenyl, hydroxymethyl and 4-hydroxy-3-methoxybenzyl groups respectively (the 2S,3R,4R-diastereomer). It has a role as an antifungal agent and a plant metabolite. It is a member of oxolanes, a member of phenols, a lignan, a primary alcohol and an aromatic ether. It is an enantiomer of a (-)-lariciresinol.
The molecule <smiles>C(C(CCP(=O)(C)[O-])=O)([O-])=O</smiles> is an organic anionic group obtained by deprotonation of the phosphinic acid and the carboxylic acid groups; major microspecies at pH 7.3. Its functional parent is glufosinate-P zwitterion(1-). It is also related to or classified as oxo monocarboxylic acid anion, organic anionic group.
The molecule <smiles>COC1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC)OC)OC</smiles> is a methoxyflavone that is flavone substituted by methoxy groups at positions 5, 6, 7, 8, 2', 4' and 5'. It has a role as a plant metabolite. It derives from a flavone.
The molecule <smiles>COC1=C[C@]23CC[NH+](C)[C@H](Cc4ccc(OC)c(O)c24)C3=CC1=O</smiles> is the conjugate acid of salutaridine; major species at pH 7.3. It is a conjugate acid of salutaridine. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>Oc1c(Cl)c(Cl)c(O)c(Cl)c1Cl</smiles> is A tetrachlorobenzene that is 1,2,4,5-tetrachlorobenzene in which the hydrogens at positions 3 and 6 are replaced by hydroxy groups. Its functional parent is 1,2,4,5-tetrachlorobenzene. It is a conjugate acid of 2,3,5,6-tetrachlorobenzene-1,4-bis(olate).  It is also related to or classified as tetrachlorobenzene . It is also related to or classified as chlorohydroquinones.
The molecule <smiles>CC1=CC(=CC(=C1OC2=NC(=NC(=C2Br)N)NC3=CC=C(C=C3)C#N)C)C#N</smiles> is an aminopyrimidine that consists of 2,6-diaminopyrimidine bearing a bromo substituent at position 5, a 4-cyano-2,6-dimethylphenoxy substituent at position 4 and having a 4-cyanophenyl substituent attached to the 2-amino group. NNRTI of HIV-1, binds directly to RT and blocks RNA-dependent and DNA-dependent DNA polymerase activities It has a role as a HIV-1 reverse transcriptase inhibitor and an antiviral agent. It is a dinitrile, an organobromine compound, an aminopyrimidine and an aromatic ether.
The molecule <smiles>C(CCN)CC(=O)C(=O)O</smiles> is a 2-oxo monocarboxylic acid and an epsilon-amino acid. It has a role as a human metabolite. It derives from a hexanoic acid. It is a tautomer of a 6-amino-2-oxohexanoic acid zwitterion.