mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>COC(=O)C[C@H]1[C@@]2(C)[C@H](O[C@@H]3C[C@@H](c4ccoc4)C(C)=C23)[C@H](OC(C)=O)[C@H]2[C@](C)(O)C=CC(=O)[C@]12C</smiles> is A limonoid found in Azadirachta indica. It has the role of plant metabolite.  It is also related to or classified as methyl ester .    It is also related to or classified as acetate ester . It is also related to or classified as enone . It is also related to or classified as furans, tetracyclic triterpenoid, cyclic terpene ketone, limonoid.
The molecule <smiles>C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(C)O)O)N)O</smiles> is an aminoglycoside antibiotic that is (1S,3S)-3,5,12-trihydroxy-3-(1-hydroxyethyl)-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene having a 3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl residue attached at position 1 via a glycosidic linkage. It is an anthracycline, an aminoglycoside antibiotic, a monosaccharide derivative, a deoxy hexoside and a member of p-quinones. It is a conjugate base of a 13-dihydrodaunorubicin(1+). It derives from a hydride of a tetracene.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@H](O[C@@H]([C@H]3O)CO)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O[C@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)C)O)O)O)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)NC(=O)C)O[C@H]7[C@H]([C@H](O[C@H]([C@@H]7O)O[C@@H]8[C@H](OC([C@@H]([C@H]8O)O)O)CO)CO)O)CO)CO)O)NC(=O)C)CO)O)O)O)O)O</smiles> is a branched eight-membered glucosamine oligosaccharide consisting of two fucose, two glucosamine, one glucose (at the reducing end) and three galactose units, linked as shown.
The molecule <smiles>CC(C)CNC(=O)\C=C\C=C\CC\C=C\CCc1ccc2OCOc2c1</smiles> is (2E,4E,8E)-N-isobutyl-11-(3,4-methylenedioxyphenyl)undeca-2,4,8-trienamide. It has the role of metabolite. It is also related to or classified as benzodioxoles.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CNC</smiles> is N-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>Cl.COc1ccc(NC(=O)c2ccc(cc2)-c2ccc(cc2C)-c2noc(C)n2)cc1N1CCN(C)CC1</smiles> is A hydrochloride obtained by reaction of GR 127935 with one equivalent of hydrochloric acid. Potent and selective 5-HT1B/1D receptor antagonist (pKi values are 8.5 for both guinea pig 5-HT1D and rat 5-HT1B receptors). Displays > 100-fold selectivity over 5HT1A, 5-HT2A, 5-HT2C receptors and other receptor types. Centrally active following oral administration. It has the role of serotonergic antagonist. It is also related to or classified as hydrochloride.
The molecule <smiles>O1C([C@@H](O)C(O)C(O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O[C@@H]4OC([C@@H](O)[C@H](O)C4O)CO)C3)C5=CC(OC)=C(O)C(OC)=C5)CO[C@@H]6OC([C@H](O)[C@H](O)C6O)C</smiles> is Syringetin 3-rutinoside-7-glucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C(=O)C</smiles> is 1-[(5S,6R,9S)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CC=C(C(=C1)/C=C/C(=O)O)C#N</smiles> is a cinnamic acid derivative having a cyano substituent at the 2-position of the phenyl ring. It is a conjugate acid of a 2-cyanocinnamate.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\CCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is an octadecatrienoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of gamma-linolenic acid. It has a role as a mouse metabolite. It derives from a gamma-linolenic acid. It is a conjugate acid of a gamma-linolenoyl-CoA(4-).
The molecule <smiles>COC1=CC2=C(C=C1)OC[C@H]([C@@H]2OS(=O)(=O)O)C3=C(C(=CC(=C3)/C=C/C(=O)O)OC)O</smiles> is a methoxyisoflavan that is isoflavan substituted by a hydroxy group at position 2', methoxy groups at positions 6 and 3', a 2-carboxyethenyl group at position 5' and a sulfoxy group at position 4. It is an organic sulfate, a sulfuric ester, an alpha,beta-unsaturated monocarboxylic acid, a methoxyisoflavan and a member of hydroxyisoflavans. It is a conjugate acid of a torvanol A(1-).
The molecule <smiles>COC(=O)C[C@H]1[C@@]2(C)[C@H](O[C@@H]3C[C@@H](c4ccoc4)C(C)=C23)[C@H](O)[C@H]2[C@@](C)(C=CC(=O)[C@]12C)C(=O)OC</smiles> is A limonoid that is nimbin in which the acetyloxy group at position 6 is replaced by a hydroxy hroup. It has been isolated from Azadirachta indica. It has the role of antifeedant. It has the role of insect growth regulator. It has the role of plant metabolite. Its functional parent is nimbin.  It is also related to or classified as methyl ester .    It is also related to or classified as diester . It is also related to or classified as enone . It is also related to or classified as furans, tetracyclic triterpenoid, cyclic terpene ketone, limonoid.
The molecule <smiles>S(CCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)C(=O)C[C@H](CC/C=C\CCCCCCCCC)O</smiles> is (3S)-hydroxy-(6Z-hexadecenoyl)-CoA(4-). It is also related to or classified as long-chain (3S)-hydroxy fatty acyl-CoA(4-) . It is also related to or classified as monounsaturated fatty acyl-CoA(4-) .
The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)C(=O)C3=CC=NC=C3)C</smiles> is N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(pyridin-4-yl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O=C1N2[C@@]3([C@@]4([C@]5(N(CC4)C\C(\[C@](C5)(C3=CC1)[H])=C\CO)[H])C=6C2=CC=CC6)[H]</smiles> is A monoterpenoid indole alkaloid with formula C21H22N2O2, originally isolated from the seeds of Strychnos nux-vomica. It has the role of antineoplastic agent. It has the role of plant metabolite. It is also related to or classified as primary alcohol .    It is also related to or classified as delta-lactam . It is also related to or classified as tertiary amino compound, organic heterohexacyclic compound, monoterpenoid indole alkaloid, olefinic compound.
The molecule <smiles>C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)COC(=O)/C=C/C6=CC=C(C=C6)O)C)(C)C)OC(=O)/C=C/C7=CC=C(C=C7)O</smiles> is a pentacyclic triterpenoid that is the diester obtained by the global condensation of the hydroxy groups of (3beta)-3,27-dihydroxyolean-12-en-28-oic acid with trans-4-coumaric acid. It is isolated from the dried leaves of Ilex asprella and exhibits significant toxicity against KB (epidermoid carcinoma of the nasopharynx) and RPMI-7951 (melanoma) cell lines. It has a role as a metabolite and an antineoplastic agent. It is a diester, a monocarboxylic acid and a pentacyclic triterpenoid. It derives from a (3beta)-3,27-dihydroxyolean-12-en-28-oic acid and a trans-4-coumaric acid.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(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)O</smiles> is a 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxyhexacosanoic acid. It derives from a 3-hydroxyhexacosanoic acid. It is a conjugate acid of a 3-hydroxyhexacosanoyl-CoA(4-).
The molecule <smiles>CC(C)CNC(=O)CCCCCC\C=C\c1ccc2OCOc2c1</smiles> is (8E)-N-isobutyl-9-(3,4-methylenedioxyphenyl)nona-8-enamide. It has the role of metabolite. It is also related to or classified as benzodioxoles.
The molecule <smiles>C1OC2=C(O1)C=C(C=C2)C(=O)NN=CC3=CC(=CC=C3)OC(=O)C4=CC=CO4</smiles> is 2-furancarboxylic acid [3-[[[1,3-benzodioxol-5-yl(oxo)methyl]hydrazinylidene]methyl]phenyl] ester. It is also related to or classified as phenols . It is also related to or classified as benzoate ester.
The molecule <smiles>NC(=O)C(CC[NH+]1CCCCCC1)(C1=CC=CC=C1)C1=CC=CC=C1</smiles> is A tertiary ammonium ion that is the conjugate acid of buzepide, resulting from the protonation of the azepane tertiary amino group. Major microspecies at pH 7.3. It is a conjugate acid of buzepide. It is also related to or classified as tertiary ammonium ion .
The molecule <smiles>S(=O)(=O)(C1=CC=C(C=C1)NC(C)=O)C2=CC=C(C=C2)NC(C)=O</smiles> is A sulfone that is dapsone in which both of the amino groups been acetylation. An antimicrobial drug, it also has antimalarial activity. It has the role of antimicrobial drug. It has the role of antimalarial. Its functional parent is dapsone. It is also related to or classified as anilide . It is also related to or classified as secondary carboxamide .  It is also related to or classified as sulfone . It is also related to or classified as acetamides.
The molecule <smiles>O[C@H]1CN(CC[C@H]([NH2+]CC[C@H](O)C([O-])=O)C([O-])=O)[C@@H]1C([O-])=O</smiles> is conjugate base of 3-epi-3-hydroxy-2'-deoxymugineic acid. It is also related to or classified as tricarboxylic acid dianion.
The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)O[Se](O)(=O)=O)[C@@H](OP(O)(O)=O)[C@H]1O</smiles> is an organoselenium compound that is adenylyl selenate with the hydroxy at position 3' replaced by a phosphate group. It has the role of mouse metabolite. Its functional parent is adenosine. It is also related to or classified as adenosine bisphosphate, organoselenium compound.
The molecule <smiles>Oc1cc(ccc1[N+]([O-])=O)[N+]([O-])=O</smiles> is A dinitrophenol having the nitro groups at the 2- and 5-positions. It is also related to or classified as dinitrophenol .
The molecule <smiles>O[C@H]1CN(CC[C@H](NCC[C@H](O)C(O)=O)C(O)=O)[C@@H]1C(O)=O</smiles> is 3-epi-3-hydroxy-2'-deoxymugineic acid. Its functional parent is mugineic acid. It is a conjugate acid of 3-epi-3-hydroxy-2'-deoxymugineate. It is also related to or classified as mugineic acids.
The molecule <smiles>CC[NH+]1CCC(C1C)=C1C2=CC=CC=C2CCC2=CC=CC=C12</smiles> is A tertiary ammonium ion that is the conjugate acid of piroheptine, arising from the protonation of the pyrrolidine nitrogen. Major microspecies at pH 7.3. It is a conjugate acid of piroheptine. It is also related to or classified as tertiary ammonium ion .
The molecule <smiles>OC(=O)[C@H](CCN1CC[C@H]1C(O)=O)NCCC(=O)C(O)=O</smiles> is 3''-deamino-3''-oxonicotianamine. It is a conjugate acid of 3''-deamino-3''-oxonicotianaminium(1-). It is also related to or classified as mugineic acids.
The molecule <smiles>O1[C@@]2([C@]3([C@@]4([C@]([C@]5([C@@]([C@@]6([C@@](CC5)(C[C@H](OC(=O)C)CC6)[H])C)([C@@H](O)C4)[H])[H])(C2)[H])C(O[C@]3(C17OC([C@H](C7)C)(C)C)C)=O)[H])[H]</smiles> is Hippuristanacetal. It is also related to or classified as steroid . It is also related to or classified as oxaspiro compound.
The molecule <smiles>C(NCC1N(CC=C)CCC1)(=O)C2=C(OC)C=C(C(=C2)S(NC)(=O)=O)N</smiles> is alpiropride.  It is also related to or classified as sulfonamide . It is also related to or classified as benzenes.
The molecule <smiles>OC(=O)C[C@@H](N)CCCCCCC</smiles> is 3S-aminodecanoic acid. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C=1N=CC=CC1C(=O)OC(C(O[C@]2(CC(C[C@](C2)(C)[H])(C)C)[H])=O)(C3=CC=CC=C3)[H]</smiles> is micinicate. Its functional parent is benzyl alcohol. It is also related to or classified as carboxylic ester .
The molecule <smiles>O[C@@H](CN1C[C@@H](O)[C@H]1C(O)=O)[C@H](NCC[C@H](O)C(O)=O)C(O)=O</smiles> is A mugineic acid derivative consisting of mugineic acid having hydroxy group at the 3-position. Its functional parent is mugineic acid. It is also related to or classified as mugineic acids.
The molecule <smiles>C(O)(=O)C=1C=C(N2C3=C(C=C2C4=CC=CC=C4)C=5C(CC3)=CC=CC5)C=CC1O</smiles> is A benzoindole that is 4,5-dihydro-3H-benzo[e]indole in which the nitrogen is substituted by a 3-carboxy-4-hydroxyphenyl group. A non-narcotic analgesic and non-steroidal anti-inflammatory drug, it has greater analgesic and inflammatory responses than aspirin but with less gastrointestinal toxicity. It has the role of non-steroidal anti-inflammatory drug. It has the role of non-narcotic analgesic. It is also related to or classified as monohydroxybenzoic acid, pyrroles, benzoindole.
The molecule <smiles>O1C(CC(=O)C2=C1C=CC(=C2N)C(=O)CC(NC(=O)C)COC(=O)CCCCCCCC/C=C/C=C/CCCCC)(C)C</smiles> is 3'-N-Acetyl-4'-O-(10,12-octadecadienoyl)fusarochromanone. It is also related to or classified as secondary carboxamide . It is also related to or classified as carboxylic ester .
The molecule <smiles>OC1=C2C3(C(C(OC2=CC(=C1)C(CCCCCC)(C)C)(C)C)(CCC(C3)=O)[H])[H]</smiles> is nabilone. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C\C(C([O-])=O)=C(/CC([O-])=O)C([O-])=O</smiles> is tricarboxylate anion of (2Z)-but-2-ene-1,2,3-tricarboxylic acid; major species at pH 7.3. It has the role of human metabolite. It is also related to or classified as tricarboxylic acid trianion.
The molecule <smiles>C(CCN1CCN(CC1)CCO)N2C3=C(SC=4C2=NC=CC4)C=CC=C3</smiles> is oxypendyl. It is also related to or classified as aromatic amine, tertiary amino compound.
The molecule <smiles>OCC1(CC(O)=O)CCCCC1</smiles> is A hydroxy monocarboxylic acid that is cyclohexane substituted by a hydroxymethyl and carboxymethyl groups at position 1. It has the role of central nervous system stimulant. It is a conjugate acid of hexacyclonate. It is also related to or classified as hydroxy monocarboxylic acid.
The molecule <smiles>S(=O)(=O)(C1=C(S(NC(C)=O)(=O)=O)C=C(C=C1)N)C2=CC=C(C=C2)N</smiles> is sulfadiasulfone.  It is also related to or classified as sulfonamide . It is also related to or classified as benzenes.
The molecule <smiles>S(CC1=C(C)C(OC)=CC=N1)(=O)C2=NC3=C(N2)C=CC(=C3)N4C=CC=C4</smiles> is ilaprazole. It is also related to or classified as sulfoxide . It is also related to or classified as benzimidazoles.
The molecule <smiles>Nc1nc(=O)n(cc1F)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O</smiles> is 5-fluorocytidine.  It is also related to or classified as organofluorine compound . It is also related to or classified as cytidines.
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)(C)O</smiles> is A 25-hydroxy steroid that is 3-oxocholestane which carries a hydroxy group at position 25. Its functional parent is 3-oxocholestane. It is also related to or classified as ketocholestane, 25-hydroxy steroid.
The molecule <smiles>CC(C)c1c(C)n(C)n(-c2ccccc2)c1=O</smiles> is A pyrazolone derivative that is antipyrine substituted at C-4 by an isopropyl group. It has the role of non-steroidal anti-inflammatory drug. It has the role of non-narcotic analgesic. It has the role of peripheral nervous system drug. Its functional parent is antipyrine. It is also related to or classified as pyrazolone.
The molecule <smiles>OCC[C@H](NCC[C@H](NCC[C@H](O)C(O)=O)C(O)=O)C(O)=O</smiles> is (S,S,S)-avenic acid A. It has the role of phytosiderophore. It is also related to or classified as avenic acid A .
The molecule <smiles>CO[C@@H]1[C@@H](CO)O[C@H]([C@H](O)[C@H]1O)n1c2c(Cl)cccc2c2c3C(=O)NC(=O)c3c3c4cccc(Cl)c4[nH]c3c12</smiles> is an N-glycosyl compound consisting of a heteropolycyclic ring system with a glucosyl group attached to one of the indolic nitrogens. It is also related to or classified as N-glycosyl compound . It is also related to or classified as organochlorine compound . It is also related to or classified as organic heterohexacyclic compound, indolocarbazole.
The molecule <smiles>C[C@@]12[C@@]3([C@]([C@]4([C@@](CC3)(C)[C@H](CC4)OC=5CCCC5)[H])(CCC1=CC(C=C2)=O)[H])[H]</smiles> is quinbolone. It has the role of androgen. It is also related to or classified as 3-hydroxy steroid.
The molecule <smiles>FC1=CC2=C(C=C1)C(=CN2)C1=CCN(CCN2C3=CC=CC4=C3N(CCC4)S2(=O)=O)CC1</smiles> is A fluoroindole that is 1H-indole in which the hydrogens at positions 3 and 6 are replaced by 1-[2-(2,2-dioxo-5,6-dihydro-4H-2lambda(6)-[1,2,5]thiadiazolo[4,3,2-ij]quinolin-1(2H)-yl)ethyl]-1,2,3,6-tetrahydropyridin-4-yl and fluoro groups, respectively. It is an inhibitor of the 5-hydroxytryptamine transporter (Ki = 2.3 nM) and an antagonist of 5-hydroxytryptamine(2A) receptor (Ki = 0.81 nM). It has the role of geroprotector. It has the role of antidepressant. It has the role of serotonergic antagonist. It has the role of serotonin uptake inhibitor.   It is also related to or classified as dihydropyridine . It is also related to or classified as fluoroindole, thiadiazoloquinoline, tertiary amino compound.
The molecule <smiles>[H][C@@]1(OC(=O)C(O)=C1O)[C@@H](O)CO</smiles> is the L-enantiomer of ascorbic acid and conjugate acid of L-ascorbate. It has the role of geroprotector. It has the role of coenzyme. It has the role of cofactor. It has the role of flour treatment agent. It has the role of plant metabolite. It has the role of food antioxidant. It has the role of food colour retention agent. It has the role of skin lightening agent. It is a conjugate acid of L-ascorbate. It is also related to or classified as vitamin C, ascorbic acid.
The molecule <smiles>C(NC1=CC=C(C=C1)Cl)(NC2=CC=C(C(=C2)C(F)(F)F)Cl)=O</smiles> is A phenylurea that is urea substituted by 4-chlorophenyl and 4-chloro-3-trifluoromethylphenyl groups at positions 1 and 3 respectively. It is often used in deodarants and soaps on account of its anbacterial properties. It has the role of antibacterial agent. It is also related to or classified as phenylureas, monochlorobenzenes.
The molecule <smiles>FC1=CC=C(C=C1)C(=O)C1CC[NH+](CCN2C(=O)NC3=CC=CC=C3C2=O)CC1</smiles> is A piperidinium ion obtained by protonation of the piperidine nitrogen of ketanserin; major microspecies at pH 7.3. It is a conjugate acid of ketanserin. It is also related to or classified as piperidinium ion.
The molecule <smiles>[H][C@@]12CC(=O)N1[C@@H](C(=O)OCOC(=O)C(C)(C)C)C(C)(C)S2(=O)=O</smiles> is A penicillanic acid ester that results from the formal condensation of the carboxy group of sulbactam with the hydroxy group of hydroxymethyl 2,2-dimethylpropanoate. It is a prodrug of the beta-lactamase inhibitor sulbactam. It has the role of prodrug. It is also related to or classified as pivaloyloxymethyl ester . It is also related to or classified as penicillanic acid ester.
The molecule <smiles>C=CCNC(=O)SCc1c[nH]c2ccccc12</smiles> is brussalexin A. It is also related to or classified as indole phytoalexin, monothiocarbamic ester.
The molecule <smiles>N(C(C)=O)C=1C=C(C=CC1O)[As]2SC(CS2)CO</smiles> is arsthinol. It is also related to or classified as anilide . It is also related to or classified as acetamides.
The molecule <smiles>C[C@@]12[C@@]3([C@]([C@]4([C@@](C[C@H]3O)(C)[C@@](CC4)(C)O)[H])(CCC1=CC(C(=C2)C=O)=O)[H])[H]</smiles> is formebolone. It has the role of androgen. It is also related to or classified as steroid aldehyde, 3-hydroxy steroid.
The molecule <smiles>O[C@H]([C@@H](O)C(O)=O)C(O)=O.FC1=CC=C(C=C1)C(=O)C1CCN(CCN2C(=O)NC3=CC=CC=C3C2=O)CC1</smiles> is the tartrate salt of ketanserin. It has the role of geroprotector. It has the role of cardiovascular drug. It has the role of antihypertensive agent. It has the role of alpha-adrenergic antagonist. It has the role of serotonergic antagonist. It is also related to or classified as tartrate salt.
The molecule <smiles>S(NC1=CC=C(C=C1)S(NC)(=O)=O)(=O)(=O)C2=CC=C(C=C2)N</smiles> is diseptal B.  It is also related to or classified as sulfonamide . It is also related to or classified as benzenes.
The molecule <smiles>[H][C@@]1(OC(=O)C(OP([O-])([O-])=O)=C1[O-])[C@@H](O)CO</smiles> is an organophosphate oxoanion that is the trianion formed from L-ascorbic acid 2-phosphate by deprotonation of the 3-hydroxy group and of both hydroxy groups of the phosphate function; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion, carbohydrate acid derivative anion.
The molecule <smiles>[H][C@@]1(OC(=O)C(OP(O)(O)=O)=C1O)[C@@H](O)CO</smiles> is an aldonolactone phosphate that is the 2-phosphate ester of L-ascorbic acid. It can stimulate collagen formation. Its functional parent is L-ascorbic acid. It is a conjugate acid of L-ascorbate 2-phosphate(3-). It is also related to or classified as aldonolactone phosphate.
The molecule <smiles>S(=O)(=O)(O)C1=C(C=[N+](C(C)(C)C)[O-])C=CC(=C1)S(=O)(=O)O</smiles> is disufenton. It is also related to or classified as organosulfur compound, sulfonic acid derivative.
The molecule <smiles>[I-].C[N+]1(CCC(C(N)=O)(C2=CC=CC=C2)C2=CC=CC=C2)CCCCCC1</smiles> is an organic iodide salt of buzepide. It is a component of the antispasmodic drug vesadol. It has the role of cholinergic antagonist. It has the role of antispasmodic drug. It is also related to or classified as organic iodide salt.
The molecule <smiles>Cc1ccc2C(=O)c3ccccc3C(=O)c2c1</smiles> is an anthraquinone that is 9,10-anthraquinone in which the hydrogen at position 2 is substituted by a methyl group. Its functional parent is 9,10-anthraquinone. It is also related to or classified as anthraquinone.
The molecule <smiles>S(=O)(=O)(O)C1=CC(Br)=C(C(=C1)Br)O</smiles> is dibromol. It is also related to or classified as organosulfur compound, sulfonic acid derivative.
The molecule <smiles>O=C1O[C@H]2C[C@@H]([C@]13[C@@H](C[C@H]4C=C[C@H]5[C@@H]([C@H]4C3)C[C@@H](C)C5=O)C2)O</smiles> is Neomacquarimicin. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C(C(NC=1SC=C(N1)C)=O)(C(OC(C)C)=O)=C2SCS2</smiles> is mivotilate. It is also related to or classified as secondary carboxamide . It is also related to or classified as isopropyl ester . It is also related to or classified as aromatic amide.
The molecule <smiles>C(N(C)C)C1=C2C(C(=O)C(=C(O2)C3=CC=CC=C3)C)=CC=C1OC</smiles> is dimefline. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>O([C@@H]1OC([C@@H](O)C(O)C1O)CO)[C@@H]2[C@H](OC=3C(C2O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4</smiles> is Catechin-4-ol 3-O-beta-D-glycopyranoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>OCC[C@@H](NCC[C@@H](NCC[C@@H](O)C(O)=O)C(O)=O)C(O)=O</smiles> is (R,R,R)-avenic acid A. It is also related to or classified as avenic acid A .
The molecule <smiles>C[C@@]12[C@@]3([C@]([C@]4([C@@](CC3)(C)[C@H](CC4)O)[H])(CCC1=C(Cl)C(CC2)=O)[H])[H]</smiles> is clostebol. It has the role of androgen. It is also related to or classified as 3-hydroxy steroid.
The molecule <smiles>C[C@@H]1[C@@]2([C@@]([C@@]3(C(C1)=CC(CC3)=O)C)(CC[C@]4([C@]2(CC[C@]4(C)O)[H])C)[H])[H]</smiles> is calusterone. It has the role of androgen. It is also related to or classified as 3-hydroxy steroid.
The molecule <smiles>C[C@@]12[C@]([C@]3([C@](CC1)([C@]4(C)C(CC3)=CC(CC4)=O)[H])[H])(CC(C2=CC)=O)[H]</smiles> is guggulsterone. It has the role of androgen. It is also related to or classified as 3-hydroxy steroid.
The molecule <smiles>Fc1cccc(F)c1C(=O)NC(=O)Nc1ccc(CON=C(C2CC2)c2ccc(Cl)cc2)cc1</smiles> is flucycloxuron. It has the role of mite growth regulator.  It is also related to or classified as difluorobenzene . It is also related to or classified as benzoylurea insecticide, cyclopropanes, monochlorobenzenes, phenylureas.
The molecule <smiles>N(S(=O)(=O)C1=CC=C(C=C1)N)C=2SC(=NN2)C(C)(C)C</smiles> is glybuthiazol.  It is also related to or classified as sulfonamide . It is also related to or classified as benzenes.
The molecule <smiles>O1C([C@H](O)[C@H](O)C(O)[C@@H]1OC2=C3C(OC(C3=O)=CC4=CC=C(O)C=C4)=C(C(O)=C2)C)C</smiles> is 4,6,4'-Trihydroxy-7-methylaurone 4-rhamnoside. It is also related to or classified as glycoside . It is also related to or classified as aurones .