mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>[C@]12([C@]3([C@@]([C@@]4(C(C[C@@H](O)CC4)=CC3)C)(CC[C@]2(C)[C@]5([C@@H]([C@]6(O[C@]5(C1)[H])CC[C@@H](C)C[NH2+]6)C)[H])[H])[H])[H]</smiles> is A secondary ammonium ion resulting from the protonation of the amino group of solasodine. The major species at pH 7.3. It has the role of antispermatogenic agent. It has the role of antioxidant. It has the role of antiinfective agent. It has the role of antipyretic. It has the role of antineoplastic agent. It has the role of anticonvulsant. It has the role of antifungal agent. It has the role of apoptosis inducer. It is a conjugate acid of solasodine. It is also related to or classified as secondary ammonium ion .
The molecule <smiles>CC(C)CCCC(C)CCCC(C)CCC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O</smiles> is the trianion of phytyl diphosphate. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>N(S(O)(=O)=O)[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1O)O[C@@H]2O[C@H]([C@H]([C@@H]([C@H]2O)O)O)C(=O)O)COS(O)(=O)=O)O</smiles> is A heparin disaccharide that is 2N,6-O-disulfo-alpha-D-glucosamine in which the hydroxy group at position 4 has been glycosylated by alpha-L-idopyranuronic acid. Sequence: IdoA-GlcNSO3(6-OSO3). Its functional parent is HP_dp02_0003. It is also related to or classified as heparin disaccharide, amino disaccharide, oligosaccharide sulfate.
The molecule <smiles>ClC1=C(O)C=C2CC(=CC=C[C@@H](OC)[C@]3(O)NC(O[C@H]([C@H]([C@H]4[C@]([C@H](CC(N(C1=C2)[C@H]5O[C@H]([C@H](O)[C@H]([C@@H]5O)OC)CO)=O)OC(=O)NC)(O4)C)C)C3)=O)C</smiles> is Ansacarbamitocin E. It is also related to or classified as O-acyl carbohydrate, fatty acid derivative.
The molecule <smiles>C12=CC3=C(C=C1[C@H]([C@@]4([C@@]([C@@H]2CCN(CCN(C)C)C)(COC4=O)[H])[H])C=5C=C(C(=C(C5)OC)O)OC)OCO3</smiles> is A furonaphthodioxole that is 4'-demethyldeoxypodophyllotoxin which is substituted at position 4 of the C-ring by a 2-{[2-(dimethylamino)ethyl](methyl)amino}ethyl group. While structurally related to etoposide, TOP-53 is significantly more toxic to non-small cell lung cancer cells, more active at generating chromosomal breaks, and displays improved cellular uptake and pharmacokinetics in animal lung tissues. It has the role of antineoplastic agent. It has the role of EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor. It is also related to or classified as phenols . It is also related to or classified as gamma-lactone . It is also related to or classified as furonaphthodioxole . It is also related to or classified as tertiary amino compound, organic heterotetracyclic compound.
The molecule <smiles>Cl[H].ClCC1=NCCN1</smiles> is A hydrochloride salt having 2-(chloromethyl)-4,5-dihydro-1H-imidazole as the basic component. It is also related to or classified as hydrochloride.
The molecule <smiles>CC1=CC=C(CO)C=C1C</smiles> is A methylbenzyl alcohol that is benzyl alcohol substituted by methyl groups at positions 3 and 4. It has the role of plant metabolite.  It is also related to or classified as aromatic primary alcohol . It is also related to or classified as methylbenzyl alcohol.
The molecule <smiles>[H]\C(C)=C/C([O-])=O</smiles> is the conjugate base of crotonic acid; used by some bacterial species as a carbon and energy source. It is also related to or classified as but-2-enoate .
The molecule <smiles>[H]C(=O)CCCCCC\C=C/CCCCCCCC</smiles> is an 8-heptadecenal in which the double bond at position 8 adopts a cis-configuration. It has the role of marine metabolite. It has the role of plant metabolite. It has the role of algal metabolite. It is also related to or classified as 8-heptadecenal .
The molecule <smiles>CC(C)c1ccccc1O</smiles> is A member of the class of  phenols carrying an isopropyl group at position 2. It is also related to or classified as phenols .
The molecule <smiles>[H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@H](CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@@H](C)C[NH2+]1)O2)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A secondary ammonium ion resulting from the protonation of the amino group of solasodine 3-beta-D-glucoside. The major species at pH 7.3. It is a conjugate acid of solasodine 3-beta-D-glucoside. It is also related to or classified as secondary ammonium ion .
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]4CO)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched pentasaccharide comprising a linear chain of alpha-L-fucosyl, beta-D-glucosaminyl, beta-D-galactosyl and alpha-D-glucose residues linked sequentially (1->4), (1->3) and (1->4), to the glucosaminyl residue of which is also linked (1->3) an alpha-D-galactosyl residue. It is also related to or classified as amino pentasaccharide.
The molecule <smiles>N(S(O)(=O)=O)[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1O)O[C@@H]2O[C@H]([C@H]([C@@H]([C@H]2O)O)O)C(=O)O)CO)O</smiles> is A heparin disaccharide that is N-sulfo-alpha-D-glucosamine in which the hydroxy group at position 4 has been glycosylated by alpha-L-idopyranuronic acid.  Sequence: IdoA-GlcNSO3. It is also related to or classified as heparin disaccharide, amino disaccharide, sulfamic acids.
The molecule <smiles>COC1=C(OCCCN2CCOCC2)C=CC2=C1N=C(NC(=O)C1=CN=C(N)N=C1)N1CCN=C21</smiles> is an imidazoquinazoline that is 2,3-dihydroimidazo[1,2-c]quinazoline substituted by (2-aminopyrimidine-5-carbonyl)amino, methoxy, and 3-(morpholin-4-yl)propoxy groups at positions 5, 7 and 8, respectively. It is a intravenous pan-class I PI3K inhibitor used for the treatment of relapsed follicular lymphoma in patients who have received at least 2 prior systemic therapies. It has the role of antineoplastic agent. It has the role of EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor. 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 aromatic ether, aminopyrimidine, morpholines, diether, imidazoquinazoline, pyrimidinecarboxamide, tertiary amino compound.
The molecule <smiles>CO[C@H]1C[C@@H](O[C@@H](C)[C@@H]1O)O[C@H]1[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@]2(CO2)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]1C</smiles> is the conjugate acid of oleandomycin arising from protonation of the tertiary amino group; major species at pH 7.3. It is a conjugate acid of oleandomycin. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>CCCCCC(=O)\C=C\C=C/CCCCCCCCCC(O)=O</smiles> is an oxoeicosadienoic acid that consists of 11Z,13E-oxoeicosadienoic acid with the oxo substituent located at position 15. It has the role of metabolite. Its functional parent is 15-HEDE. It is a conjugate acid of 15-oxo-EDE(1-). It is also related to or classified as enone . It is also related to or classified as OxoEDE.
The molecule <smiles>[NH3+][C@@H](C(=O)N[C@H]1[C@H]2CCC(Cl)=C(N2C1=O)C([O-])=O)c1ccccc1</smiles> is the zwitterionic form of loracarbef. It is also related to or classified as zwitterion . It is also related to or classified as carbacephem .
The molecule <smiles>COc1ccc(cc1)-c1coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2c1=O</smiles> is A glycosyloxyisoflavone that is biochanin A attached to a  beta-D-glucopyranosyl residue at position 7 via glycosidic linkage. It has the role of plant metabolite. It has the role of phytoestrogen. Its functional parent is biochanin A. It is a conjugate acid of biochanin A 7-O-beta-D-glucoside(1-). It is also related to or classified as 4'-methoxyisoflavones . It is also related to or classified as 7-hydroxyisoflavones 7-O-beta-D-glucoside . It is also related to or classified as hydroxyisoflavone.
The molecule <smiles>[C@@]12([C@]3([C@@]([C@@]4(C(C[C@@H](O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)CC4)=CC3)C)(CC[C@@]1([C@@]([C@@H](/C=C/[C@@H](C(C)C)C)C)(CC2)[H])C)[H])[H])[H]</smiles> is brassicasterol 3-beta-D-glucoside. Its functional parent is brassicasterol. It is also related to or classified as sterol 3-beta-D-glucoside . It is also related to or classified as monosaccharide derivative.
The molecule <smiles>CCOC1=CC(Cl)=C(CS(=O)(=O)C2=NOC(C)(C)C2)C=C1Cl</smiles> is A dichlorobenzene that is benzene in which the hydrogens at positions 1, 2, 4 and 5 are replaced by [(5,5-dimethyl-4,5-dihydro-1,2-oxazol-3-yl)sulfonyl]methyl, chloro, ethoxy and chloro groups, respectively. It is a rice herbicide developed by Kumiai Chemical Industry Co. Ltd which displays excellent herbicidal activity against Echinochloa spp. and other annual weeds. It has the role of herbicide. It has the role of fatty acid synthesis inhibitor. It is also related to or classified as dichlorobenzene .  It is also related to or classified as sulfone . It is also related to or classified as isoxazoles . It is also related to or classified as aromatic ether.
The molecule <smiles>N(C(=O)C)[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1O)O[C@@H]2O[C@H]([C@H]([C@@H]([C@H]2O)O)O)C(=O)O)CO)O</smiles> is A heparin disaccharide that is N-acetyl-alpha-D-glucosamine in which the hydroxy group at position 4 has been glycosylated by alpha-L-idopyranuronic acid. Sequence: IdoA-GlcNAc. It is also related to or classified as heparin disaccharide, amino disaccharide, oligosaccharide sulfate.
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC=3O[C@@H](CC(=O)C3C=C2)C4=CC=CC=C4)CO</smiles> is (2S)-4-Oxo-2-phenyl-3,4-dihydro-2H-chromen-7-yl beta-D-glucopyranoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C(CCCCCCC\C=C/C=C/C(CCCCC)=O)CC(=O)[O-]</smiles> is A polyunsaturated oxo fatty acid anion that is the conjugate base of 15-oxo-EDE. It is also related to or classified as oxo fatty acid anion, organic molecular entity.
The molecule <smiles>O1[C@@H]([C@@H](O)C(O)C(O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)COC(=O)C</smiles> is Quercetin 3-(6''-acetylglucoside). It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C(CCCCCCC[C@@H](OO)/C=C/C=C\CCCCC)(=O)OC</smiles> is A hydroperoxy fatty ester that is the methyl ester of (9R,10E,12Z)-9-hydroperoxyoctadeca-10,12-dienoic acid. Its functional parent is methyl linoleate.   It is also related to or classified as methyl ester . It is also related to or classified as hydroperoxy fatty ester, polyunsaturated fatty ester.
The molecule <smiles>N(S(O)(=O)=O)[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1O)O[C@@H]2O[C@H]([C@H]([C@@H]([C@H]2OS(O)(=O)=O)O)O)C(=O)O)CO)O</smiles> is A heparin disaccharide that is 2-N-sulfo-alpha-D-glucosamine in which the hydroxy group at position 4 has been glycosylated by 2-O-sulfo-alpha-L-idopyranuronic acid. Sequence: IdoA(2-OSO3)-GlcNSO3. Its functional parent is HP_dp02_0003. It is also related to or classified as heparin disaccharide, amino disaccharide, oligosaccharide sulfate.
The molecule <smiles>C(C(OC(=O)CCC(OC(C(O)C)=O)=O)=O)(O)C</smiles> is succinyl lactate. Its functional parent is tetracarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>S1[C@@]23N(C(=O)[C@]4(SC)C[C@@H]5[C@H](N4C2=O)[C@@H](O)[C@@H](O)CC5=O)[C@@H]6[C@H]([C@H]1CC(=O)[C@@H]6C3)O</smiles> is 7-hydroxyeutypellazine F. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C(\C=C\C(C/C=C\C/C=C\CCCCCO)OO)=C\CCCC(OC)=O</smiles> is A hydroperoxy fatty ester resulting from the formal condensation of the carboxy group of (5Z,7E,11Z,14Z)-9-hydroperoxy-20-hydroxyicosa-5,7,11,14-tetraenoic acid with methanol.   It is also related to or classified as fatty acid methyl ester . It is also related to or classified as hydroperoxy fatty ester, omega-hydroxy fatty ester.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OCC(=O)COP([O-])([O-])=O</smiles> is A 1-acylglycerone 3-phosphate(2-) obtained by deprotonation of the phospho groups of 1-stearoylglycerone 3-phosphate; major species at pH 7.3. It is also related to or classified as 1-acylglycerone 3-phosphate(2-) .
The molecule <smiles>N[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1O)O[C@@H]2O[C@H]([C@H]([C@@H]([C@H]2O)O)O)C(=O)O)COS(O)(=O)=O)O</smiles> is A heparin disaccharide that is 6-O-sulfo-alpha-D-glucosamine in which the hydroxy group at position 4 has been glycosylated by alpha-L-idopyranuronic acid.  Sequence: IdoA-GlcN(6-OSO3). It is also related to or classified as heparin disaccharide, amino disaccharide, oligosaccharide sulfate.
The molecule <smiles>[C@H]1(C[C@@H](O)CN1C)C(=O)O</smiles> is an L-proline derivative that is trans-4-hydroxy-L-proline in which the amino hydrogen has been replaced by a methyl group. It has the role of anti-HIV-1 agent. It has the role of plant metabolite. Its functional parent is trans-4-hydroxy-L-proline. It is also related to or classified as pyrrolidine alkaloid, L-proline derivative.
The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=CC=3OC(=CC(=O)C3C=C2)C=4C(O)=CC=CC4)CO</smiles> is 7,2'-Dihydroxyflavone 7-glucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CCCN(CCC)C(=O)[C@@H](CCC(O)=O)NC(=O)c1ccccc1</smiles> is the (R)-enantiomer of the racemic drug proglumide. It is also related to or classified as N(2)-benzoyl-N,N-dipropyl-alpha-glutamine . It is also related to or classified as D-glutamic acid derivative.
The molecule <smiles>C(=C\C(C/C=C\CCCCCO)OO)/C=C\C/C=C\CCCC(=O)OC</smiles> is A hydroperoxy fatty ester that is the methyl ester of 12-hydroperoxy-20-hydroxy-(5Z,8Z,10E,14Z)-icosatetraenoic acid.    It is also related to or classified as fatty acid methyl ester . It is also related to or classified as hydroperoxy fatty ester, omega-hydroxy fatty ester, polyunsaturated fatty ester.
The molecule <smiles>O(S(O)(=O)=O)[C@H]1[C@@H](O[C@H]([C@H]([C@@H]1O)O[C@H]2O[C@@H]([C@H]([C@@H]([C@H]2NS(O)(=O)=O)O)O)COS(O)(=O)=O)C(=O)O)O</smiles> is A heparin disaccharide that is 2-O-sulfo-alpha-L-idopyranuronic acid in which the hydroxy group at position 4 has been glycosylated by 2-N,6-O-disulfo-alpha-D-glucosamine. Sequence: GlcNS6S-IdoA2S. It is also related to or classified as heparin disaccharide, amino disaccharide, oligosaccharide sulfate.
The molecule <smiles>N\C=C/S([O-])(=O)=O</smiles> is an organosulfonate oxoanion that is the conjugate base of (Z)-2-aminoethene-1-sulfonic acid resulting from the deprotonation of the sulfo group; Major species at pH 7.3. It is also related to or classified as organosulfonate oxoanion .
The molecule <smiles>CNC(=O)OC1=CC(C)=C(SC)C(C)=C1</smiles> is A carbamate ester obtained by the formal condensation of the phenolic group of 3,5-dimethyl-4-(methylsulfanyl)phenol with the carboxy group of  methylcarbamic acid. It has the role of acaricide. It has the role of insecticide. It has the role of agrochemical. It has the role of avicide. It has the role of molluscicide. It has the role of xenobiotic. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor. It has the role of environmental contaminant. Its functional parent is 3,5-dimethyl-4-(methylsulfanyl)phenol. Its functional parent is methylcarbamic acid.   It is also related to or classified as methyl sulfide . It is also related to or classified as carbamate ester, aryl sulfide.
The molecule <smiles>C(\CC(/C=C/C=C\C/C=C\CCCCCO)OO)=C\CCCC(OC)=O</smiles> is A hydroperoxy fatty ester resulting from the formal condensation of the carboxy group of  (5Z,9E,11Z,14Z)-8-hydroperoxy-20-hydroxyicosa-5,9,11,14-tetraenoic acid with methanol.    It is also related to or classified as fatty acid methyl ester . It is also related to or classified as hydroperoxy fatty ester, omega-hydroxy fatty ester, polyunsaturated fatty ester.
The molecule <smiles>O=C=NCCCCCCN=C=O</smiles> is A diisocyanate compound with the two isocyanates linked by a hexane-1,6-diyl group. It has the role of allergen. It has the role of hapten. It is also related to or classified as diisocyanate.
The molecule <smiles>CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc12</smiles> is A substituted phenothiazine in which the ring nitrogen at position 10 is attached to C-3 of an N,N-dimethylpropanamine moiety. It has the role of anticoronaviral agent. It has the role of phenothiazine antipsychotic drug. It has the role of dopaminergic antagonist. It has the role of antiemetic. It has the role of EC 3.4.21.26 (prolyl oligopeptidase) inhibitor. It is also related to or classified as tertiary amine . It is also related to or classified as organochlorine compound . It is also related to or classified as phenothiazines.
The molecule <smiles>O1[C@H]([C@@H]([C@H](C=C1C(=O)O)O)OS(O)(=O)=O)O[C@H]2[C@@H]([C@H]([C@H](O[C@@H]2COS(O)(=O)=O)O[C@H]3[C@@H]([C@H]([C@@H](O[C@H]3C(=O)O)O[C@H]4[C@@H]([C@H]([C@H](O[C@@H]4COS(O)(=O)=O)O)NS(O)(=O)=O)O)OS(O)(=O)=O)O)NS(O)(=O)=O)O</smiles> is A heparin tetrasaccharide consisting of 4-deoxy-2-O-sulfo-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl, 2-O-sulfo-L-idopyranuronosyl and 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose joined in sequence by alpha-(1->4) linkages. Sequence: DUAp2S(1-4)-a-D-GlcNpS6S (1-4)-a-L-IdoAp2S(1-4)-a-D-GlcNpS6S. It is also related to or classified as heparin tetrasaccharide, oligosaccharide sulfate, amino tetrasaccharide.
The molecule <smiles>O1C([C@H](O)C(O)[C@H](O)[C@@H]1OC2=C(OC3=C(C2=O)C(O)=C(OC)C(O)=C3)C4=CC(O)=C(O)C=C4)C</smiles> is Patuletin 3-rhamnoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C(=C\C/C=C\C/C=C\CCCC(OC)=O)\C/C=C\CCCCCO</smiles> is A methyl ester resulting from the formal condensation of the carboxy group of (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoic acid (20-HETE) with methanol. Its functional parent is 20-HETE.   It is also related to or classified as fatty acid methyl ester . It is also related to or classified as omega-hydroxy fatty ester, polyunsaturated fatty ester.
The molecule <smiles>Oc1ncccn1</smiles> is the hydroxypyrimidine that is pyrimidine mono-substituted at C-2 by a hydroxy group. It has the role of electron donor. It has the role of Lewis base. It is also related to or classified as hydroxypyrimidine.
The molecule <smiles>N\C=C/SO</smiles> is A 2-aminoethene-1-SO-thioperoxol in which the double bond adopts (Z)-configuration. It is a conjugate acid of (Z)-2-aminoethene-1-SO-thioperoxolate. It is also related to or classified as 2-aminoethene-1-SO-thioperoxol .
The molecule <smiles>O([C@H]1[C@@H]([C@H]([C@@H](O[C@H]1C(=O)O)O[C@H]2[C@@H]([C@H]([C@H](O[C@@H]2COS(O)(=O)=O)O)NS(O)(=O)=O)O)OS(O)(=O)=O)O)[C@H]3O[C@@H]([C@H]([C@@H]([C@H]3NS(O)(=O)=O)O)O[C@@H]4O[C@H]([C@H]([C@@H]([C@H]4OS(O)(=O)=O)O)O[C@H]5O[C@@H]([C@H]([C@@H]([C@H]5NS(O)(=O)=O)O)O[C@@H]6OC(=C[C@@H]([C@H]6OS(O)(=O)=O)O)C(=O)O)COS(O)(=O)=O)C(=O)O)COS(O)(=O)=O</smiles> is A heparin hexasaccharide consisting of 4-deoxy-2-O-sulfo-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl, 2-O-sulfo-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl, 2-O-sulfo-L-idopyranuronosyl, and 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranose joined in sequence by alpha-(1->4) linkages. Sequence: DUAp2S(1-4)-a-D-GlcNpS6S (1-4)-a-L-IdoAp2S(1-4)-a-D-GlcNpS6S(1-4)-a-L-IdoAp2S(1-4)-a-D-GlcNpS6S. It is also related to or classified as heparin hexasaccharide, oligosaccharide sulfate, amino hexasaccharide.
The molecule <smiles>CCCN(CCC)C(=O)C(CCC(O)=O)NC(=O)c1ccccc1</smiles> is A racemate composed of equal amounts of (R)- and (S)-proglumide. A non-selective CCK antagonist that was used primarily for treatment of stomach ulcers, but has been replaced by newer drugs. It has the role of opioid analgesic. It has the role of cholinergic antagonist. It has the role of drug metabolite. It has the role of anti-ulcer drug. It has the role of gastrointestinal drug. It has the role of delta-opioid receptor agonist. It has the role of cholecystokinin antagonist. It has the role of xenobiotic metabolite. It is also related to or classified as racemate.
The molecule <smiles>OC12C(C(O)(CC1OC(=O)/C=C/C3=CC=C(OC)C=C3)C)C(OC=C2)OC4OC(C(O)C(O)C4O)CO</smiles> is MEGxp0_000538. It is also related to or classified as glycoside . It is also related to or classified as iridoid monoterpenoid.
The molecule <smiles>CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)CO</smiles> is phytosphingosine. It has the role of mouse metabolite. It has the role of Saccharomyces cerevisiae metabolite. Its functional parent is N-acyl-beta-D-galactosylphytosphingosine. Its functional parent is sphinganine.   It is also related to or classified as sphingoid . It is also related to or classified as amino alcohol, triol.
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)C1OC=2C=C3OC(CC(=O)C3=C(O)C2)C4=CC=C(O)C=C4)CO</smiles> is 4',5-dihydroxy-7-glucosyloxyflavanone. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C([O-])=O)c1I</smiles> is the anion obtained by removal of the proton from the carboxylic acid group of amidotrizoic acid. It has the role of topical anaesthetic. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>C=1(C=CC=CC1C)OC</smiles> is A monomethoxybenzene that is o-cresol in which phenolic hydroxy group has been converted to the corresponding methyl ether. A 'green' solvent (b.p. 171 degreeC) and food flavour ingredient, it is found in mastic oils, virgin olive oils and frankincense. It has the role of flavouring agent. It has the role of polar aprotic solvent. Its functional parent is o-cresol. It is also related to or classified as volatile organic compound, monomethoxybenzene, toluenes.
The molecule <smiles>O=C([C@]1([C@@]2([C@]([C@]3([C@]4(C[C@@](CC3)(C(C4)=C)O[C@H]5[C@H](O[C@H]6[C@H](O)[C@H]([C@H](O)[C@H](O6)CO)O)[C@H]([C@H](O)[C@H](O5)CO)O)CC2)[H])(CCC1)C)[H])C)O</smiles> is A beta-D-glucoside that is steviolmonoside in which the hydroxy group at position 2 of the glucoside moiety has been converted into its beta-D-glucoside. It has the role of antitubercular agent. It has the role of sweetening agent. It has the role of plant metabolite. Its functional parent is steviolmonoside. It is a conjugate acid of steviolbioside(1-). It is also related to or classified as beta-D-glucoside . It is also related to or classified as monocarboxylic acid, bridged compound, ent-kaurane diterpenoid, tetracyclic diterpenoid, diterpene glycoside.
The molecule <smiles>O([C@H]1[C@@H]([C@H]([C@@H](O[C@H]1C(=O)O)O[C@H]2[C@@H]([C@H]([C@H](O[C@@H]2COS(O)(=O)=O)O)NC(=O)C)O)O)O)[C@H]3O[C@@H]([C@H]([C@@H]([C@H]3NS(O)(=O)=O)O)O[C@@H]4O[C@H]([C@H]([C@@H]([C@H]4OS(O)(=O)=O)O)O[C@H]5O[C@@H]([C@H]([C@@H]([C@H]5NS(O)(=O)=O)O)O[C@@H]6OC(=C[C@@H]([C@H]6OS(O)(=O)=O)O)C(=O)O)COS(O)(=O)=O)C(=O)O)COS(O)(=O)=O</smiles> is A heparin hexasaccharide consisting of 4-deoxy-2-O-sulfo-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl, 2-O-sulfo-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl, alpha-L-idopyranuronosyl, and 2-acetamido-2-deoxy-6-O-sulfo-alpha-D-glucopyranose joined in sequence by alpha-(1->4) linkages. Sequence: DUAp2S(1-4)-a-D-GlcNpS6S (1-4)-a-L-IdoAp2S(1-4)-a-D-GlcNpS6S(1-4)-a-L-IdoAp(1-4)-a-D-GlcNpAc6S. It is also related to or classified as heparin hexasaccharide, oligosaccharide sulfate, amino hexasaccharide.
The molecule <smiles>CN1CCN2C(C1)c1ccccc1Cc1ccccc21</smiles> is A dibenzoazepine (specifically 1,2,3,4,10,14b-hexahydrodibenzo[c,f]pyrazino[1,2-a]azepine) methyl-substituted on N-2. Closely related to (and now mostly superseded by) the tetracyclic antidepressant mirtazapinean, it is an atypical antidepressant used in the treatment of depression throughout Europe and elsewhere. It has the role of geroprotector. It has the role of antidepressant. It has the role of adrenergic uptake inhibitor. It has the role of histamine agonist. It has the role of sedative. It has the role of alpha-adrenergic antagonist. It has the role of H1-receptor antagonist. It has the role of serotonergic antagonist. It has the role of EC 3.4.21.26 (prolyl oligopeptidase) inhibitor. It is also related to or classified as dibenzoazepine .