mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>P(=O)([O-])(OCC[NH3+])OC[C@@H](CO)OC(CCC/C=C\C[C@H]1[C@@H]2C[C@H]([C@@H]1/C=C/[C@H](CCCCC)OO)OO2)=O</smiles> is A 2-acyl-sn-glycero-3-phosphoethanolamine zwitterion obtained by transfer of a proton from the phosphate to the amino group of 2-[(9S,11R)-epidioxy-15(S)-hydroperoxy-(5Z,13E)-prostadienoyl]-sn-glycero-3-phosphoethanolamine; major species at pH 7.3. It is also related to or classified as oxidized 2-acyl-sn-glycero-3-phosphoethanolamine zwitterion . It is also related to or classified as 2-acyl-sn-glycero-3-phosphoethanolamine zwitterion .
The molecule <smiles>CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1</smiles> is A  propanolamine that is 3-aminopropane-1,2-diol in which the hydrogen of the primary hydoxy is substituted by a 4-[2-(cyclopropylmethoxy)ethyl]phenyl group and one of the hydrogens attached to the amino group is substituted by isopropyl. It is a selective  beta1-receptor blocker and is used in the treatment of glaucoma as well as hypertension, arrhythmias, and coronary heart disease. It is also used to reduce non-fatal cardiac events in patients with heart failure. It has the role of beta-adrenergic antagonist. It has the role of antihypertensive agent. It has the role of sympatholytic agent. It is also related to or classified as propanolamine .
The molecule <smiles>[H]C1(CCC2C3=CCC4CC(O)CCC4(C)C3(O)CCC12C)C(C)CCCC(C)C</smiles> is astropectenol D. It has the role of animal metabolite. It has the role of marine metabolite.  It is also related to or classified as 3beta-hydroxy steroid . It is also related to or classified as C27-steroid, 9-hydroxy steroid.
The molecule <smiles>CCCCCCC[C@@H](O)C(O)=O</smiles> is A nine-carbon straight-chain (2R)-2-hydroxy monocarboxylic acid. Its functional parent is nonanoic acid. It is a conjugate acid of (R)-2-hydroxynonanoate. It is also related to or classified as 2-hydroxy fatty acid . It is also related to or classified as (2R)-2-hydroxy monocarboxylic acid .
The molecule <smiles>CC1=C(N(N=C1C(=O)NN1CCS(=O)(=O)CC1)C1=C(Cl)C=C(Cl)C=C1)C1=CC=C(C=C1)C#CCCC#N</smiles> is A member of the class of pyrazoles that is 1H-pyrazole substituted by 2,4-dichlorophenyl, N-(1,1-dioxidothiomorpholin-4-yl)aminoacyl, methyl, and 4-(4-cyanobut-1-yn-1-yl)phenyl groups at positions 1, 3, 4 and 5, respectively. It is a cannabinoid receptor 1 antagonist and a potential appetite suppressant. It has the role of appetite depressant. It has the role of CB1 receptor antagonist. It has the role of anti-obesity agent. It is also related to or classified as nitrile . It is also related to or classified as dichlorobenzene .  It is also related to or classified as carbohydrazide . It is also related to or classified as sulfone . It is also related to or classified as pyrazoles, thiomorpholines, arylacetylene.
The molecule <smiles>COc1c(CC=C(C)C)c(O)c(C(CC(C)C)c2c(O)c(CC=C(C)C)c(O)c(C(C)=O)c2O)c(O)c1C(C)=O</smiles> is A polyphenol that is isolated from Acronychia pedunculata and exhibits moderate antioxidant and antityrosinase activities. It has the role of antioxidant. It has the role of EC 1.14.18.1 (tyrosinase) inhibitor. It has the role of plant metabolite. It is also related to or classified as acetophenones, polyphenol, aromatic ether, olefinic compound.
The molecule <smiles>CN(C)C(=O)[C@@H]1[C@H]([C@]2([C@@]([C@@H]1O)(C3=C(O2)C=C(C=C3OC)OC)O)C4=CC=C(C=C4)OC)C5=CC=CC=C5</smiles> is an organic heterotricyclic compound that is 2,3,3a,8b-tetrahydro-1H-benzo[b]cyclopenta[d]furan substituted by hydroxy groups at positions 1 and 8b, methoxy groups at positions 6 and 8, a 4-methoxyphenyl group at position 3a, a phenyl group at position 3 and a N,N-dimethylcarbamoyl group at position 1. Isolated from Aglaia odorata and Aglaia duperreana, it exhibits antineoplastic activity. It has a role as a metabolite, an antineoplastic agent and an antileishmanial agent. It is an organic heterotricyclic compound, a monomethoxybenzene and a monocarboxylic acid amide.
The molecule <smiles>ClC1=C(O)C=2C(=O)C3=C(C(O)=C4C(=O)C[C@@H]([C@@H](C4=C3)O)C)C(C2C=C1)=O</smiles> is Celastramycin B. It is also related to or classified as quinone . It is also related to or classified as tetracenes.
The molecule <smiles>S(OC[C@H]1OC(OC[C@H]2O[C@H](O)[C@H](NC(=O)C)[C@@H](OC3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO)[C@H]2O)[C@H](NC(=O)C)[C@@H](O)[C@@H]1OC4O[C@@H]([C@H](O)[C@H](O)[C@H]4OC5O[C@H]([C@@H](O)[C@@H](O)[C@@H]5O)C)CO)(O)(=O)=O</smiles> is [(2R,3S,4R,5R)-5-Acetamido-6-[[(2R,3R,4R,5R,6S)-5-acetamido-3,6-dihydroxy-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3-[(3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]methyl hydrogen sulfate. It is also related to or classified as carbohydrates and carbohydrate derivatives.
The molecule <smiles>COC1=CC=CC(=C1)C(C(=O)NCC2=CC=CO2)N(CC3=CC=CO3)C(=O)CN4C5=CC=CC=C5N=N4</smiles> is an organooxygen compound and an organonitrogen compound. It has a role as an anticoronaviral agent. It derives from an alpha-amino acid.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3=CC=CC4=CC=CC=C43</smiles> is 1-[[(3S,9R,10R)-16-(dimethylamino)-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]-1-methyl-3-(1-naphthalenyl)urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O(C1=C(C=2N(C3=C(C(=O)C2C(O)=C1)C=CC=C3O)C)CC(O)C(C)=C)C</smiles> is Marshmine. Its functional parent is acridone. It is also related to or classified as acridines.
The molecule <smiles>P(OC[C@@H](CO/C=C\CCCCCCCCCCCCCCCC)O)(=O)(O)O</smiles> is A 1-(alk-1-enyl)-sn-glycero-3-phosphate in which the alkenyl group is specified as 1Z-octadecenyl. It is a conjugate acid of 1-(1Z-octadecenyl)-sn-glycero-3-phosphate(2-). It is also related to or classified as 1-(alk-1-enyl)-sn-glycero-3-phosphate .
The molecule <smiles>O1N=C(N=C1C=2SC=CC2)C3=CC=CC=C3</smiles> is A 1,2,4-oxadizole in which the hydrogens at positions 3 and 5 have been replaced by phenyl and thiophen-2-yl groups, respectively. It is used as a broad spectrum nematicidal seed treatment. It has the role of nematicide. It has the role of agrochemical. It is also related to or classified as thiophenes, 1,2,4-oxadiazole.
The molecule <smiles>CC(C)C1=C2CC[C@@H]3[C@@]4(C2=C(C=C1)OC4)CCCC3(C)C</smiles> is an abietane diterpenoid that is podocarpa-8,11,13-triene substituted by a propan-2-yl group at position 14 at an epoxy group across positions 11 and 17. It is isolated from Podocarpus latifolius. It has a role as a metabolite. It is an abietane diterpenoid, a cyclic ether and an organic heterotetracyclic compound.
The molecule <smiles>O1C=2C(=C(OC)C(=C(OC)C2)C)C(=O)C=C1C3=CC=CC=C3</smiles> is Dimethylstrobochrysin. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>CC1C2=N[C@@](CC3=C([C@](C(=N3)/C=C\\4/[C@H]([C@]([C@@]([N-]4)([C@H]5[C@@H]([C@@](C1=N5)(C)CCC(=O)O)CC(=O)O)C)(C)CC(=O)O)CCC(=O)O)(C)CC(=O)O)CCC(=O)O)(C(=C2CCC(=O)O)C)C.[Co]</smiles> is a cobalt corrinoid that is precorrin-7 in which the four pyrrole-type nitrogens are bound to a central cobalt atom. It is a conjugate acid of a cobalt-precorrin-7(7-).
The molecule <smiles>OC[C@@H](O)[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]2O)[C@H](O)[C@H]1O</smiles> is A galactobiose consisting of a beta-D-galactofuranose residue and a beta-D-galactopyranose residue joined in sequence by a (1->3) glycosidic bond. Its functional parent is beta-D-galactose. Its functional parent is beta-D-galactofuranose. It is also related to or classified as galactobiose.
The molecule <smiles>C=1(C(=CC=C(C1)NC([C@](CS(C=2C=CC(=CC2)F)(=O)=O)(O)C)=O)C#N)C(F)(F)F</smiles> is A N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)sulfonyl]-2-hydroxy-2-methylpropanamide that is the (R)-enantiomer of bicalutamide. It has the role of androgen antagonist. It has the role of antineoplastic agent. It is also related to or classified as N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)sulfonyl]-2-hydroxy-2-methylpropanamide .
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CN(C)CC3=CC=NC=C3</smiles> is 4,4,4-trifluoro-N-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>P(OC[C@@H](CO/C=C\CCCCCCCCCCCCCCCC)O)(=O)(OCCNC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)O</smiles> is A 1-[(Z)-alk-1-enyl]-sn-glycero-3-phospho-(N-acyl)ethanolamine in which the alk-1-enyl and N-acyl groups are specified as 1Z-octadecenyl and arachidonoyl respectively. Its functional parent is arachidonic acid. It is a conjugate acid of 1-(1Z-octadecenyl)-sn-glycero-3-phospho-(N-arachidonoyl)ethanolamine(1-). It is also related to or classified as 1-[(Z)-alk-1-enyl]-sn-glycero-3-phospho-(N-acyl)ethanolamine .
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CN(C=N3)C</smiles> is N-[[(3S,9S,10R)-16-(dimethylamino)-12-[(2R)-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,1-dimethyl-4-imidazolesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC[C@H](C)[C@@H](O)C([O-])=O</smiles> is the conjugate base of (2R,3S)-2-hydroxy-3-methylpentanoic acid. Its functional parent is valerate. It is also related to or classified as 2-hydroxy-3-methylpentanoate .
The molecule <smiles>C(=C(\C=C(/C(=O)[O-])\C)/Cl)\C([O-])=O</smiles> is 4-chloro-2-methyl-cis,cis-muconate. Its functional parent is cis,cis-muconate. It is also related to or classified as chlorocarboxylic acid anion.
The molecule <smiles>C[C@H](OP(O)(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(O)ccc2cc2c1nc(=O)[nH]c2=O)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O</smiles> is the amide obtained by formal condensation of the carboxylic acid group of F420-0 with the amino group of L-gamma-glutamyl-L-glutamic acid. It has the role of coenzyme. Its functional parent is 7,8-didemethyl-8-hydroxy-5-deazariboflavin. It is a conjugate acid of coenzyme gamma-F420-2(5-). It is a conjugate acid of coenzyme gamma-F420-2(4-). It is also related to or classified as ribitol phosphate, pyrimidoquinolines.
The molecule <smiles>[O-][W](=O)(=O)[O-]</smiles> is a divalent inorganic anion obtained by removal of both protons from tungstic acid. It is a divalent inorganic anion and a tungsten oxoanion. It is a conjugate base of a hydrogentungstate.
The molecule <smiles>O=C1C2=C(C(OC)=CC(=C2)OC)[C@@H](O)[C@H]3[C@H]1C[C@@](O)(C)OC3</smiles> is Corynesporol. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O)S(=O)(=O)[O-]</smiles> is an organosulfonate oxoanion that is the conjugate base of 6-sulfo-D-quinovose, obtained by deprotonation of the sulfonate OH group; major species at pH 7.3. It is a conjugate base of a 6-sulfo-D-quinovose.
The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](COS(O)(=O)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is an amino disaccharide that consists of N-acetyl-6-O-sulfo-beta-D-glucosamine having an N-acetyl-beta-D-galactosaminyl residue attached at position 4. It is also related to or classified as amino disaccharide, oligosaccharide sulfate, carbohydrates and carbohydrate derivatives.
The molecule <smiles>CC(=O)OC[C@H]([NH3+])C([O-])=O</smiles> is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of O-acetyl-L-serine; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>C=1(C(=CC=C(C1)NC([C@@](CS(C=2C=CC(=CC2)F)(=O)=O)(O)C)=O)C#N)C(F)(F)F</smiles> is A N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)sulfonyl]-2-hydroxy-2-methylpropanamide that is the (S)-enantiomer of bicalutamide. It is also related to or classified as N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)sulfonyl]-2-hydroxy-2-methylpropanamide .
The molecule <smiles>OC(=O)C1C[C@@]2([C@@](N(C1)CC=C)(CC=3C4=C2C=CC=C4NC3)[H])[H]</smiles> is 6-allyl-8b-Carboxy-ergoline. Its functional parent is lysergic acid. It is also related to or classified as ergoline alkaloid.
The molecule <smiles>P(OC[C@@H](CO/C=C\CCCCCCCCCCCCCCCC)O)(=O)(OCCNC(CCCCCCC/C=C\CCCCCCCC)=O)O</smiles> is A 1-[(Z)-alk-1-enyl]-sn-glycero-3-phospho-(N-acyl)ethanolamine in which the alk-1-enyl and N-acyl groups are specified as 1Z-octadecenyl and oleoyl respectively. Its functional parent is oleic acid. It is a conjugate acid of 1-(1Z-octadecenyl)-sn-glycero-3-phospho-(N-oleoyl)ethanolamine(1-). It is also related to or classified as 1-[(Z)-alk-1-enyl]-sn-glycero-3-phospho-(N-acyl)ethanolamine .
The molecule <smiles>O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2c1[nH]c(=O)[nH]c2=O</smiles> is A purine ribonucleoside 5'-monophosphate having xanthine as the nucleobase. It has the role of metabolite. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. It is a conjugate acid of 5'-xanthylate(2-). It is also related to or classified as purine ribonucleoside 5'-monophosphate, xanthosine 5'-phosphate.
The molecule <smiles>S1[Fe]2[S]3[Fe]4S[Fe]5[S]6[Fe]1[S]1[Fe](S[Fe]7[S]2[Fe]3[S]47)[S]5[Mo]61</smiles> is an iron-sulfur cluster containing 7 iron atoms, 9 sulfur atoms and a molybdenum atom. It is also related to or classified as iron-sulfur cluster.
The molecule <smiles>O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)COP([O-])([O-])=O</smiles> is A quadruply-charged organophosphate oxoanion arising from deprotonation of the phosphate OH groups of sedoheptulose 1,7-bisphosphate; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>[H][C@]12C=CC(=O)[C@@H]3Oc4c(OC)ccc5C[C@H]1N(C)CC[C@@]23c45</smiles> is codeinone. Its functional parent is morphine. It is also related to or classified as isoquinoline alkaloid.
The molecule <smiles>CC1=CC(=C(C(=C1)O)C(=O)C2=C(C=C(C=C2OC)O)C(=O)OC)O</smiles> is a benzophenone that is the methyl ester of 2-(2,6-dihydroxy-4-methylbenzoyl)-5-hydroxy-3-methoxybenzoic acid. It has a role as a metabolite. It is a member of benzophenones, a carboxylic ester and a member of phenols. It derives from a demethylsulochrin. It is a conjugate acid of a sulochrin(1-).
The molecule <smiles>O([C@@H]1[C@H](OC=2C(C1O)=C(O)C=C(O)C2)C3=CC(O)=C(O)C=C3)[C@@H]4OC([C@H](O)C(O)[C@@H]4O)C</smiles> is Catechin-4-ol 3-O-alpha-L-rhamnopyranoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>OC[C@H]1OC(O)[C@H](O)[C@@H](OS(O)(=O)=O)[C@@H]1O</smiles> is A monosaccharide sulfate that is D-glucopyranose in which the hydroxy group at position 3 has been converted to the corresponding hydrogen sulfate derivative. Its functional parent is D-glucopyranose. It is also related to or classified as monosaccharide sulfate.
The molecule <smiles>CC(C)[C@@H]1C[C@H]([C@H]2[C@]1(CC[C@@]3([C@@]2(CC=C4[C@H]3[C@H](C[C@@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)OC(=O)C)C)O)C)C)COC(=O)C)O</smiles> is a triterpenoid saponin with an arborinane-type terpenoid as the aglycone. It has been isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite. It is a beta-D-glucoside, an acetate ester, a diol, a disaccharide derivative, a pentacyclic triterpenoid and a triterpenoid saponin.
The molecule <smiles>C=1(C(=CC=C(C1)NC(C(CS(C=2C=CC(=CC2)F)(=O)=O)(O)C)=O)C#N)C(F)(F)F</smiles> is A member of the class of (trifluoromethyl)benzenes that is 4-amino-2-(trifluoromethyl)benzonitrile in which one of the amino hydrogens is substituted by a 3-[(4-fluorophenyl)sulfonyl]-2-hydroxy-2-methylpropanoyl group. It is also related to or classified as nitrile . It is also related to or classified as tertiary alcohol . It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as sulfone .  It is also related to or classified as monofluorobenzenes . It is also related to or classified as (trifluoromethyl)benzenes.
The molecule <smiles>P(OC[C@@H](CO/C=C\CCCCCCCCCCCCCCCC)O)(=O)(OCCNC(CCCCCCCCCCCCCCC)=O)O</smiles> is A 1-[(Z)-alk-1-enyl]-sn-glycero-3-phospho-(N-acyl)ethanolamine in which the alk-1-enyl and N-acyl groups are specified as 1Z-octadecenyl and hexadecanoyl respectively. Its functional parent is hexadecanoic acid. It is a conjugate acid of 1-(1Z-octadecenyl)-sn-glycero-3-phospho-(N-hexadecanoyl)ethanolamine(1-). It is also related to or classified as 1-[(Z)-alk-1-enyl]-sn-glycero-3-phospho-(N-acyl)ethanolamine .
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=NC=C3</smiles> is (3S,9R,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1(C(=O)C(C2=C(O1)C=CC3=C2OC(=O)C=C3)C=NO)(C)C</smiles> is 8,8-dimethyl-2,9-dioxo-10H-pyrano[2,3-f][1]benzopyran-10-carboxaldehyde oxime. It is also related to or classified as aldoxime . It is also related to or classified as coumarins.
The molecule <smiles>C1=CC(=CC=C1CS(=O)(=O)CC2=CC=C(C=C2)O)O</smiles> is a sulfone compound having two S-4-hydroxybenzyl substituents. Isolated from the tuber of Gastrodia elata, it exhibits inhibitory effect on platelet aggregation. It has a role as a metabolite and a platelet aggregation inhibitor. It is a sulfone and a member of phenols.
The molecule <smiles>O(C1=C(C(C2=C(OC)C=C3OC(=O)C=CC3=C2)C=C(C)C)C(O)=C4C(N(C5=C(C4=O)C=CC(OC)=C5OC)C)=C1)C</smiles> is Acrimarine N. Its functional parent is acridone. It is also related to or classified as acridines.
The molecule <smiles>ClC(Cl)C(CC(=O)N(C(C(=O)N1C(C=2SC=CN2)CC(C1)C)CC(C(Cl)Cl)C)C)C</smiles> is Dysideaproline B. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>OCC(S)CS</smiles> is A dithiol that is propane-1,2-dithiol in which one of the methyl hydrogens is replaced by a hydroxy group. a chelating agent originally developed during World War II as an experimental antidote against the arsenic-based poison gas Lewisite, it has been used clinically since 1949 for the treatment of poisoning by arsenic, mercury and gold. It can also be used for treatment of poisoning by antimony, bismuth and possibly thallium, and (with sodium calcium edetate) in cases of acute leaad poisoning. Administration is by (painful) intramuscular injection of a suspension of dimercaprol in peanut oil, typically every 4 hours for 2-10 days depending on the toxicity. In the past, dimercaprol was also used for the treatment of Wilson's disease, a severely debilitating genetic disorder in which the body tends to retain copper, with resultant liver and brain injury. It has the role of chelator. It is also related to or classified as primary alcohol . It is also related to or classified as dithiol.
The molecule <smiles>CC(=CCC1=C(C(=C(C2=C1OC3=CC(=C(C=C3C2=O)O)O)O)C(C)(C)C=C)O)C</smiles> is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 3, 6 and 7, a dimethylallyl group at position 2 and a prenyl group at position 4. Isolated from Maclura tinctoria and Cudrania tricuspidata, it exhibits anti-HIV and antineoplastic activity. It has a role as a metabolite, an anti-HIV agent and an antineoplastic agent. It is a member of xanthones and a member of phenols.
The molecule <smiles>S(OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(=O)C)[C@@H](O[C@@H]3O[C@@H]([C@H](O)[C@H](O[C@H]4O[C@@H]([C@H](O)[C@H](O)[C@H]4O)CO)[C@H]3O[C@@H]5O[C@H]([C@@H](O)[C@@H](O)[C@@H]5O)C)CO)[C@H]2O)[C@H](NC(=O)C)[C@@H](O)[C@@H]1O)(O)(=O)=O</smiles> is [(2R,3S,4R,5R,6R)-5-Acetamido-6-[[(2R,3R,4R,5R,6R)-5-acetamido-3,6-dihydroxy-4-[(2R,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]methoxy]-3,4-dihydroxyoxan-2-yl]methyl hydrogen sulfate. It is also related to or classified as carbohydrates and carbohydrate derivatives.
The molecule <smiles>C1CC1(C(=O)NC2=C(C=C(C=C2)Cl)Cl)C(=O)O</smiles> is a monocarboxylic acid that is cyclopropanecarboxylic acid that is substituted by a 3,5-dichlorophenylcarbamoyl group at position 1. It is a plant growth regulator which is used as a cotton harvest aid. It has a role as a plant growth regulator and a fungicide. It is a dichlorobenzene, a member of cyclopropanes, an anilide and a monocarboxylic acid.
The molecule <smiles>CN1C2=C(SC=C2)C(=O)N(C)C2=CN=C(NC3=CC=C(C=C3)S(N)(=O)=O)N=C12</smiles> is an organic heterotricyclic compound that is 5,10-dihydro-6H-pyrimido[5,4-b]thieno[3,2-e][1,4]diazepin-6-one substituted by (4-sulfamoylphenyl)amino, methyl and methyl groups at positions 2, 5 and 10, respectively. It is an inhibitor of the Hippo pathway kinases MST1 and MST2 (IC50 = 71.1 and 38.1 nM, respectively). It has the role of bone density conservation agent. It has the role of EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It has the role of hepatoprotective agent. It has the role of cardioprotective agent.  It is also related to or classified as sulfonamide . It is also related to or classified as organic heterotricyclic compound, secondary amino compound, tertiary amino compound.
The molecule <smiles>[C]1C=Cc2ccccc12</smiles> is A carbene that is derived from 1H-indene. It is also related to or classified as carbene .
The molecule <smiles>C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)COS(=O)(=O)[O-])O)C)O</smiles> is conjugate base of cortisol 21-sulfate arising from deprotonation of the sulfate OH; major species at pH 7.3. It is a conjugate base of a cortisol 21-sulfate.
The molecule <smiles>O=C1O[C@@H](CCC(=O)OCCCC)C(=C1O)C2=CC=CC=C2</smiles> is Lactone acid n-butyl ester. It is also related to or classified as fatty acid ester .
The molecule <smiles>CC(C)NCC(O)COc1ccc(NC(C)=O)cc1</smiles> is n-(4-Hydroxyphenyl)acetamide in which the hydrogen of the phenolic hydroxy group is substituted by a 3-(isopropylaminoamino)-2-hydroxypropyl group. A selective beta blocker, it has been used in the emergency treatment of cardiac arrhythmias. It has the role of beta-adrenergic antagonist. It has the role of anti-arrhythmia drug.   It is also related to or classified as propanolamine . It is also related to or classified as secondary alcohol . It is also related to or classified as acetamides, ethanolamines, secondary amino compound.
The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OS([O-])(=O)=O)[C@@H](OP([O-])([O-])=O)[C@H]1O</smiles> is A quadruply-charged organophosphate oxoanion arising from deprotonation of the phosphate and sufate groups of 3'-phosphonato-5'-adenylyl sulfate; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite.  It is also related to or classified as organosulfate oxoanion . It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>OCC(O)CS</smiles> is A thiol that is glycerol in which one of the primary hydroxy groups is replaced by a thiol group. It has the role of reducing agent. It has the role of vulnerary.  It is also related to or classified as thiol . It is also related to or classified as propane-1,2-diols.