mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>COC1=CC2=C(C=C1)OC(=C(C2=O)OC)C3=CC=CC=C3</smiles> is 3,6-dimethoxy-2-phenyl-1-benzopyran-4-one. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>COc1ccc(cc1)-c1oc2c(OC)c(OC)cc(O)c2c(=O)c1O</smiles> is A member of the class of  flavonols that is  flavonol substituted by an additional hydroxy group at position 5 and methoxy groups at positions 7, 8 and 4' respectively. It has the role of plant metabolite. Its functional parent is flavonol.  It is also related to or classified as flavonols . It is also related to or classified as trimethoxyflavone, dihydroxyflavone.
The molecule <smiles>C1CN(CCN(C1)C(=O)CSCC(=O)O)C2=NC=C(C=C2)C(F)(F)F</smiles> is 2-[[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethyl]thio]acetic acid. It is also related to or classified as dialkylarylamine, tertiary amino compound.
The molecule <smiles>C1=CC2=C(C=CC(=C2N=C1)NC(=O)CCC(=O)O)Br</smiles> is 4-[(5-bromo-8-quinolinyl)amino]-4-oxobutanoic acid. It is also related to or classified as organohalogen compound . It is also related to or classified as quinolines.
The molecule <smiles>CC1=C(N=CC=C1)NC(=S)NC(=O)C2=CC(=CN=C2)Br</smiles> is 5-bromo-N-[[(3-methyl-2-pyridinyl)amino]-sulfanylidenemethyl]-3-pyridinecarboxamide. Its functional parent is nicotinamide. It is also related to or classified as pyridinecarboxamide.
The molecule <smiles>CCOC1=CC=CC=C1C(=O)OC2=C(C(=NN2C3=CC=CC=C3)C)S(=O)(=O)C4=CC=C(C=C4)C</smiles> is 2-ethoxybenzoic acid [5-methyl-4-(4-methylphenyl)sulfonyl-2-phenyl-3-pyrazolyl] ester. It is also related to or classified as pyrazoles, ring assembly.
The molecule <smiles>CCOC1=CC=C(C=C1)NC(=O)C(C)SC2=NC=NC3=C2C=C(S3)C4=CC=CC=C4</smiles> is N-(4-ethoxyphenyl)-2-[(6-phenyl-4-thieno[2,3-d]pyrimidinyl)thio]propanamide. It is also related to or classified as thienopyrimidine . It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>CC(=O)NC1=NC(=NC(=N1)C2=CC=CC=C2OC(=O)C)C3=CC=CC=C3</smiles> is acetic acid [2-(4-acetamido-6-phenyl-1,3,5-triazin-2-yl)phenyl] ester. It is also related to or classified as phenols . It is also related to or classified as benzoate ester.
The molecule <smiles>C1=CC2=CC(=CC3=C2C(=C1)C(=O)NC3=O)S(=O)(=O)NC4=CC=C(C=C4)C(=O)O</smiles> is 4-[(1,3-dioxo-5-benzo[de]isoquinolinyl)sulfonylamino]benzoic acid. It is also related to or classified as naphthalenes, sulfonic acid derivative.
The molecule <smiles>COC1=CC=CC=C1NC2=NC(=O)C(=CC3=CC(=C(C=C3)O)OC)S2</smiles> is 5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-(2-methoxyanilino)-4-thiazolone. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>CCCN(CCC)C1=NC(=NC2=CC=CC=C21)Cl</smiles> is A member of the class of quinazolines that is quinazoline which is substituted by a chloro group and a dipropylnitrilo group at positions 2 and 4, respectively. It is also related to or classified as organochlorine compound . It is also related to or classified as quinazolines, tertiary amino compound.
The molecule <smiles>COC1=CC2=C(C=C1)OC(=CC2=O)C3=CC=CC=C3OC</smiles> is 6-methoxy-2-(2-methoxyphenyl)-1-benzopyran-4-one. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O)CO)CO)O)O)N[C@H]4C=C([C@H]([C@@H]([C@H]4O)O)O)CO</smiles> is (2R,3R,4R,5S,6R)-5-[[(2R,3R,4R,5S,6R)-5-[[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)-1-cyclohex-2-enyl]amino]-2-oxanyl]oxy]-3,4-dihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-6-(hydroxymethyl)oxane-2,3,4-triol. It is also related to or classified as glycoside . It is also related to or classified as amino cyclitol.
The molecule <smiles>[H][C@@]12CC[C@@]3(C)C4=CC[C@@]5(C)CCC(C)(C)C[C@@]5([H])[C@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](O)C2(C)C</smiles> is A pentacyclic triterpenoid that is oleanan-3-ol lacking the methyl group at position 14, with an alpha-methyl substituent at position 13 and a double bond between positions 14 and 15. It has the role of metabolite.  It is also related to or classified as secondary alcohol . It is also related to or classified as pentacyclic triterpenoid.
The molecule <smiles>[Na+].[Na+].[Na+].[O-]C(=O)C1=NN(C(=O)C1\N=N\c1ccc(cc1)S([O-])(=O)=O)c1ccc(cc1)S([O-])(=O)=O</smiles> is an organic sodium salt which is the trisodium salt of tartrazine acid. A synthetic lemon yellow azo dye used as a food colouring. It has the role of histological dye. It has the role of food colouring. It is also related to or classified as organic sodium salt.
The molecule <smiles>COC(=O)CCC1=C(C2=CC=CC=C2N1)SC3=CC=CC=C3</smiles> is 3-[3-(phenylthio)-1H-indol-2-yl]propanoic acid methyl ester. It is also related to or classified as indolyl carboxylic acid.
The molecule <smiles>N1C2=CC=CC=C2OC2=CC=CC=C12</smiles> is A member of the class of phenoxazines that is morpholine which is ortho-fused to two benzene rings at positions 2-3 and 5-6. It has the role of ferroptosis inhibitor. It has the role of radical scavenger. It is also related to or classified as phenoxazine.
The molecule <smiles>CCOC(=O)C1=NNC(=S)NC1=O</smiles> is 5-oxo-3-sulfanylidene-2H-1,2,4-triazine-6-carboxylic acid ethyl ester. It is also related to or classified as triazines, thiocarbonyl compound.
The molecule <smiles>CCOC(=O)C1=C(SC2=C1CCC2)NC(=S)NC(=O)C3=CC(=C(C=C3)OC)[N+](=O)[O-]</smiles> is 2-[[[[(4-methoxy-3-nitrophenyl)-oxomethyl]amino]-sulfanylidenemethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid ethyl ester. It is also related to or classified as aromatic ether, C-nitro compound.
The molecule <smiles>CCC1=CC2=C(C=C1)N(C3=NC4=CC=CC=C4N=C23)CC(=O)OC</smiles> is 2-(9-ethyl-6-indolo[3,2-b]quinoxalinyl)acetic acid methyl ester. It is also related to or classified as alpha-amino acid ester .
The molecule <smiles>C[C@H]1[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)CCC1=C</smiles> is A pentacyclic triterpenoid that is taraxastane with a beta-hydroxy group at position 3. It has the role of metabolite. It has the role of anti-inflammatory agent.  It is also related to or classified as secondary alcohol . It is also related to or classified as pentacyclic triterpenoid.
The molecule <smiles>CCN(CC)S(=O)(=O)C1=CC=CC2=CC(=C(C=C21)O)C(=O)O</smiles> is 5-(diethylsulfamoyl)-3-hydroxy-2-naphthalenecarboxylic acid. It is also related to or classified as naphthalenes, sulfonic acid derivative.
The molecule <smiles>CC1=CC=CC=C1N2CC(=O)NC3=C(C2=O)SC4=C3C(=CC(=N4)C)C</smiles> is 8,10-dimethyl-4-(2-methylphenyl)-1,3-dihydropyrido[2,3]thieno[2,4-d][1,4]diazepine-2,5-dione. It is also related to or classified as organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>COC1=CC(=C2C(=O)C[C@@H](OC2=C1)C3=CC=CC=C3)O</smiles> is (2R)-5-hydroxy-7-methoxy-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-one. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>C1CCN(C1)C2=NN(N=N2)CC(=NO)C3=CC=C(C=C3)Cl</smiles> is 1-(4-chlorophenyl)-2-[5-(1-pyrrolidinyl)-2-tetrazolyl]ethanone oxime.  It is also related to or classified as ketoxime . It is also related to or classified as dialkylarylamine, tetrazoles, pyrrolidines, tertiary amino compound.
The molecule <smiles>CC(C)(C)C1=CC(=C(C=C1OC)C(C)(C)C)O</smiles> is 2,5-ditert-butyl-4-methoxyphenol. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>C1CC(=O)O[C@@H](CNC(=O)[C@@H](CC=C1)CC(=O)NCC2=CC=C(C=C2)Cl)C3=CC=CC=C3</smiles> is N-[(4-chlorophenyl)methyl]-2-[(2R,6S)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H]1[C@@H]([C@H](N(O1)C2=CC=CC=C2)C3=CC=CC=C3)C(=O)O</smiles> is (3S,4R,5S)-5-methyl-2,3-diphenyl-4-isoxazolidinecarboxylic acid. It is also related to or classified as oxazole . It is also related to or classified as organonitrogen heterocyclic compound.
The molecule <smiles>CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=O)C(=CC3=CC4=CC=CC=C4C=C3)C#N</smiles> is LSM-4709. It is also related to or classified as secondary carboxamide . It is also related to or classified as cinnamamides.
The molecule <smiles>CC(C)(C)C(=O)OCOP(=O)(C(C)(OC1=CC=C(C=C1)O)P(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C</smiles> is 2,2-dimethylpropanoic acid [[1-[bis[(2,2-dimethyl-1-oxopropoxy)methoxy]phosphoryl]-1-(4-hydroxyphenoxy)ethyl]-[(2,2-dimethyl-1-oxopropoxy)methoxy]phosphoryl]oxymethyl ester. Its functional parent is tetracarboxylic acid. It is also related to or classified as pivalate ester . It is also related to or classified as organooxygen compound.
The molecule <smiles>C1=C(C=NC=C1Br)C(=O)NCCC(=O)O</smiles> is 3-[[(5-bromo-3-pyridinyl)-oxomethyl]amino]propanoic acid. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>COC1=C(C=CC(=C1)C=C2C(=O)N=C(S2)NC3=CC=C(C=C3)O)O</smiles> is 2-(4-hydroxyanilino)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-thiazolone. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>CC(=O)O[C@@H]1[C@H](Oc2cc(O)cc(O)c2C1=O)c1ccc(O)c(O)c1</smiles> is an acetate ester obtained by formal condensation between the 3-hydroxy group of (+)-taxifolin and acetic acid. Its functional parent is (+)-taxifolin. It is also related to or classified as 4'-hydroxyflavanones .  It is also related to or classified as acetate ester . It is also related to or classified as tetrahydroxyflavanone, 3'-hydroxyflavanones.
The molecule <smiles>CCC1=CC2=C(C=C1)NC(=O)C2=C3C(=O)NC(=S)N3</smiles> is 5-ethyl-3-(5-oxo-2-sulfanylidene-4-imidazolidinylidene)-1H-indol-2-one. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CN1CCC2=C(C1)C3=CC=CC=C3N2CC4=CC=C(C=C4)C(=O)NO</smiles> is A pyridoindole that is 1,2,3,4-tetrahydro-5H-pyrido[4,3-b]indole which is substituted on the tetrahydropyridine nitrogen by a methyl group and on the indole nitrogen by a p-[N-(hydroxy)aminocarbonyl]benzyl group. It is a histone deacetylase 6 (HDAC6) inhibitor that is selective against all the other isozymes (1000-fold) except HDAC8 (57-fold). It has the role of EC 3.5.1.98 (histone deacetylase) inhibitor. It is also related to or classified as hydroxamic acid, pyridoindole, tertiary amino compound.
The molecule <smiles>COC1=C(C=CC(=C1)C=C2C(=O)N=C(S2)N)O</smiles> is 2-amino-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-thiazolone. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>C1COCCN1C2=NC(=NC(=N2)NN=CC3=CC(=CC=C3)OC(=O)C4=CC=CO4)NC5=CC=CC=C5</smiles> is 2-furancarboxylic acid [3-[[[4-anilino-6-(4-morpholinyl)-1,3,5-triazin-2-yl]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>COC1=CC=C(C=C1)C#CC2=CCCN(C2=O)C(=O)C=CC3=CC(=C(C(=C3)OC)OC)OC</smiles> is LSM-4819. Its functional parent is cinnamic acid. It is also related to or classified as olefinic compound.
The molecule <smiles>C1=CC=C2C(=C1)C(=NC(=N2)C3=CC=NC=C3)NC4=CC(=CC=C4)F</smiles> is A member of the class of quinazolines that is quinazoline which is substituted at positions 2 and 4 by pyridin-4-yl and (3-fluorophenyl)nitrilo groups, respectively.     It is also related to or classified as monofluorobenzenes . It is also related to or classified as pyridines, quinazolines, substituted aniline, secondary amino compound, aromatic amine.
The molecule <smiles>CN(CCOC1=C(C=C(C=C1OC)C=CC(=O)N2CCC=CC2=O)OC)CCOC3=C(C=C(C=C3OC)C=CC(=O)N4CCC=CC4=O)OC</smiles> is LSM-4821. Its functional parent is cinnamic acid. It is also related to or classified as olefinic compound.
The molecule <smiles>CCOC(=O)CCC1=NNC(=O)NC1=O</smiles> is 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanoic acid ethyl ester. It is also related to or classified as fatty acid ester .
The molecule <smiles>CCN1C2=CC=CC=C2C3(C1=O)NNC4=CC=CC=C4O3</smiles> is 1'-ethyl-2'-spiro[1,2-dihydro-4,1,2-benzoxadiazine-3,3'-indole]one. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C[C@@H]1CC[C@H]2C[C@@H](C(=CC=CC=C[C@H](C[C@H](C(=O)[C@@H]([C@@H](C(=C[C@H](C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)[C@H](C)C[C@@H]4CC[C@H]([C@@H](C4)OC)O)C)C)O)OC)C)C)C)OC</smiles> is LSM-4886. It is also related to or classified as lactam . It is also related to or classified as macrolide .
The molecule <smiles>CCCCC1=CC2=C(NC(NC(=O)OC)=N2)C=C1</smiles> is A member of the class of benzimidazoles that is 1H-benzimidazole substituted by (methoxycarbonyl)amino and butyl groups at positions 2 and 5, respectively. It is a potent inhibitor of microtubule assembly and also exhibits anthelminthic activity. It has the role of anthelminthic drug. It has the role of antinematodal drug. It has the role of antineoplastic agent. It has the role of microtubule-destabilising agent. It is also related to or classified as benzimidazoles, carbamate ester.
The molecule <smiles>COc1cc(O)c2c(c1)oc(cc2=O)-c1ccccc1</smiles> is A monohydroxyflavone that is  flavone substituted by a hydroxy group at position 4 and a methoxy group at position 7 respectively. It has the role of antineoplastic agent. It has the role of antidiarrhoeal drug. It has the role of plant metabolite. Its functional parent is flavone. It is also related to or classified as monomethoxyflavone . It is also related to or classified as monohydroxyflavone.
The molecule <smiles>CS(=O)(=O)C1=CC(=C(C=C1)S(=O)CC(=O)OCC2=CC=CC=C2)[N+](=O)[O-]</smiles> is 2-(4-methylsulfonyl-2-nitrophenyl)sulfinylacetic acid (phenylmethyl) ester. Its functional parent is benzyl alcohol. It is also related to or classified as carboxylic ester .
The molecule <smiles>CCc1nn(C)c(C(=O)NCc2ccc(cc2)C(C)(C)C)c1Cl</smiles> is tebufenpyrad. It has the role of mitochondrial NADH:ubiquinone reductase inhibitor. It is also related to or classified as pyrazole insecticide, pyrazole acaricide.
The molecule <smiles>CCOC1=CC=CC=C1N1C(=O)C2=CC=CC=C2N=C1C(C)N1CCN(CC1)C(=O)COC1=CC=C(Cl)C=C1</smiles> is A member of the class of quinazolines that is quinazolin-4(3H)-one in which the hydrogens at positions 2 and 3 are replaced by 1-{4-[(4-chlorophenoxy)acetyl]piperazin-1-yl}ethyl and 2-ethoxyphenyl groups, respectively. It is an inhibitor of voltage-dependent anion-selective channels (VDAC2 and VDAC3) and a potent ferroptosis inducer. It has the role of ferroptosis inducer. It has the role of voltage-dependent anion channel inhibitor. It has the role of antineoplastic agent. It is also related to or classified as tertiary carboxamide . It is also related to or classified as aromatic ether, quinazolines, diether, N-acylpiperazine, N-alkylpiperazine, monochlorobenzenes.
The molecule <smiles>CC(=O)OC1=CC2=C(C=C1)OC=C2C(=O)CCN(C)C</smiles> is acetic acid [3-[3-(dimethylamino)-1-oxopropyl]-5-benzofuranyl] ester. It is also related to or classified as phenols . It is also related to or classified as benzoate ester.
The molecule <smiles>C1=CC=C2C(=C1)NNC3(O2)C4=C(C=CC(=C4)[N+](=O)[O-])NC3=O</smiles> is 5'-nitro-2'-spiro[1,2-dihydro-4,1,2-benzoxadiazine-3,3'-1H-indole]one. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C1=CC=C(C=C1)CN2C3=CC=CC=C3C4(C2=O)NNC5=CC=CC=C5O4</smiles> is 1'-(phenylmethyl)-2'-spiro[1,2-dihydro-4,1,2-benzoxadiazine-3,3'-indole]one. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CN(C)CCOC1=C(C=C(C=C1OC)C=CC(=O)N2CCC=CC2=O)OC</smiles> is LSM-4818. Its functional parent is cinnamic acid. It is also related to or classified as olefinic compound.
The molecule <smiles>COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCC=C(C2=O)C#CC3=CC=CC=C3F</smiles> is LSM-4820. Its functional parent is cinnamic acid. It is also related to or classified as olefinic compound.
The molecule <smiles>COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2occ(-c3ccc(O)cc3)c(=O)c2c1O</smiles> is A glycosyloxyisoflavone that is  tectorigenin substituted by a beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It has the role of plant metabolite. Its functional parent is tectorigenin. It is also related to or classified as 7-hydroxyisoflavones 7-O-beta-D-glucoside . It is also related to or classified as hydroxyisoflavone, methoxyisoflavone, monosaccharide derivative.
The molecule <smiles>C[C@]12CC[C@H]3[C@@H]([C@H]1CC[C@@H]2O)[C@@H](CC4=C3C=CC(=C4)O)CCCCCCCCCS(=O)CCCC(C(F)(F)F)(F)F</smiles> is (7R,8S,9S,13S,14R,17S)-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol. It has the role of estrogen. It is also related to or classified as steroid .
The molecule <smiles>COC1=CC=C(C=C1)C(=O)CC1(O)C(=O)NC2=C(Cl)C=CC(Cl)=C12</smiles> is A member of the class of indolones that is 1,3-dihydro-2H-indol-2-one substituted by hydroxy, 2-(4-methoxyphenyl)-2-oxoethyl, chloro, and chloro groups at positions 3, 3, 4, and 7, respectively. It blocks RNA helicase A binding to EWS-FLI1, induces apoptosis, and exhibits antineoplastic activity. It has the role of antineoplastic agent. It has the role of apoptosis inducer.   It is also related to or classified as tertiary alcohol . It is also related to or classified as organochlorine compound . It is also related to or classified as indolones, monomethoxybenzene, aromatic ketone.
The molecule <smiles>O=C(CCCCCCCN1C=C(N=N1)C1=CN=CC=C1)NC1=CC=CC=C1C1=CC=CC=C1</smiles> is A biphenyl that is substituted by a {8-[4-(pyridin-3-yl)-1H-1,2,3-triazol-1-yl]octanoyl}amino group at position 2. It has the role of autophagy inducer. It has the role of EC 2.4.2.12 (nicotinamide phosphoribosyltransferase) inhibitor. It is also related to or classified as secondary carboxamide . It is also related to or classified as biphenyls, pyridines, triazoles.
The molecule <smiles>CCC(C)N1CCC2(CC1)NC3=C4C(=O)C5=C(C(=C6C(=C5C3=N2)C(=O)[C@](O6)(OC=C[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]([C@H](C=CC=C(C(=O)N4)C)C)O)C)O)C)OC(=O)C)C)OC)C)C)O</smiles> is LSM-5004. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCc1nc2c(C)cc(cc2n1Cc1ccc(cc1)-c1ccccc1C(O)=O)-c1nc2ccccc2n1C</smiles> is A member of the class of  benzimidazoles  used widely in the treatment of hypertension. It has the role of EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor. It has the role of antihypertensive agent. It has the role of xenobiotic. It has the role of angiotensin receptor antagonist. It has the role of environmental contaminant. It is also related to or classified as carboxybiphenyl, benzimidazoles, biphenyls.
The molecule <smiles>CCCCC(CC)CN1CC(CN(C1)CC(CC)CCCC)(C)N</smiles> is 1,3-bis(2-ethylhexyl)-5-methyl-1,3-diazinan-5-amine. It is also related to or classified as organic heteromonocyclic compound, organonitrogen heterocyclic compound.
The molecule <smiles>C[C@]12CC[C@]3([C@]([C@@]1(CC[C@]2(C)O)[H])(CC[C@@]4([C@@]3(CC(C(=O)C4)C=O)C)[H])[H])[H]</smiles> is (5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-2-carboxaldehyde.  It is also related to or classified as 3-oxo-5alpha-steroid . It is also related to or classified as steroid aldehyde.
The molecule <smiles>CC(C)SC1=CC2=C(C=C1)N=C(N2)NC(=O)OC</smiles> is N-[6-(propan-2-ylthio)-1H-benzimidazol-2-yl]carbamic acid methyl ester. It is also related to or classified as benzimidazoles, carbamate ester.
The molecule <smiles>C[C@]1(CO[C@H]([C@@H]([C@@H]1NC)O)O[C@@H]2[C@H](C[C@H]([C@@H]([C@@H]2O)OC3C(CC=C(O3)CN)N)N)N)O</smiles> is (2S,3R,4S,5S)-2-[(1R,2S,3S,4R,6S)-4,6-diamino-3-[[3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol. It is also related to or classified as glycoside . It is also related to or classified as amino cyclitol.
The molecule <smiles>COC1=CC(=CC(=C1OCCN(CCOC2=C(C=C(C=C2OC)C=CC(=O)N3CCC=CC3=O)OC)CCOC4=C(C=C(C=C4OC)C=CC(=O)N5CCC=CC5=O)OC)OC)C=CC(=O)N6CCC=CC6=O</smiles> is LSM-4925. Its functional parent is cinnamic acid. It is also related to or classified as olefinic compound.
The molecule <smiles>CC1=NC(=C(C(C1C(=O)OCCOC)C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OC(C)C)C</smiles> is LSM-5011. It is also related to or classified as 2-methoxyethyl ester . It is also related to or classified as dihydropyridine .
The molecule <smiles>CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)OC(=O)CCC(=O)OCC)(C)O)C)C)O)(C)O</smiles> is butanedioic acid O4-[4-(dimethylamino)-2-[[14-ethyl-7,12,13-trihydroxy-4-[(5-hydroxy-4-methoxy-4,6-dimethyl-2-oxanyl)oxy]-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-6-methyl-3-oxanyl] ester O1-ethyl ester. It is also related to or classified as aminoglycoside.
The molecule <smiles>CN[C@H]1[C@H](C2[C@H](C[C@H]([C@H](O2)O[C@@H]3[C@H](C[C@H]([C@@H]([C@H]3O)O)N)N)N)OC1O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)N)O)O)O</smiles> is (2R,3R,4S,5S,6S)-2-[[(3S,4R,6S,7R,8aS)-7-amino-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-amino-6-(hydroxymethyl)oxane-3,4-diol. It is also related to or classified as glycoside . It is also related to or classified as amino cyclitol.
The molecule <smiles>COc1cc(OC)c2[C@H](O)C[C@H](Oc2c1CC=C(C)C)c1ccccc1</smiles> is A hydroxyflavan that is  (2S)-flavan substituted by hydroxy group at position 4, methoxy groups at positions 5 and 7 and a prenyl group at position 8 respectively. It has the role of plant metabolite. It is also related to or classified as hydroxyflavan, methoxyflavan.
The molecule <smiles>Oc1cccc(c1)-c1c2CCc(n2)c(-c2cccc(O)c2)c2ccc([nH]2)c(-c2cccc(O)c2)c2ccc(n2)c(-c2cccc(O)c2)c2ccc1[nH]2</smiles> is temoporfin. It has the role of photosensitizing agent. It is also related to or classified as chlorins .
The molecule <smiles>CC1=CC2=C(C=C1C)N(C=N2)[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)(O)O[C@H](C)CNC(=O)CC[C@@]4([C@H]([C@H]5[C@]6([C@@]([C@@H](C(=C(C7=NC(=CC8=NC(=C(C4=N5)C)[C@H](C8(C)C)CCC(=O)N)[C@H]([C@]7(C)CC(=O)N)CCC(=O)N)C)[N-]6)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[C-]#N.[Co+3]</smiles> is cobalt(3+) [(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2R)-1-[3-[(1S,2R,3R,5Z,7S,10Z,12S,13S,15Z,17S,18S,19R)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydro-1H-corrin-24-id-3-yl]propanoylamino]propan-2-yl] hydrogen phosphate cyanide. It is also related to or classified as cobalt corrinoid.
The molecule <smiles>CC=C1C(=O)CC2[C@]1(CCC3C2CCC4=CC(=O)CC[C@@]34C)C</smiles> is LSM-5093. It has the role of androgen. It is also related to or classified as 3-hydroxy steroid.
The molecule <smiles>CCOC(=O)C1C(C(=C(N=C1C)C)C(=O)OCC)C2=CC=CC=C2C=CC(=O)OC(C)(C)C</smiles> is 2,6-dimethyl-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-3,4-dihydropyridine-3,5-dicarboxylic acid diethyl ester. It is also related to or classified as tert-butyl ester . It is also related to or classified as cinnamate ester.
The molecule <smiles>CC1=NC(=C(C(C1C(=O)OC)C2=CC=CC3=NON=C32)C(=O)OC(C)C)C</smiles> is 4-(2,1,3-benzoxadiazol-4-yl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid O3-methyl ester O5-propan-2-yl ester. It is also related to or classified as methyl ester . It is also related to or classified as isopropyl ester . It is also related to or classified as benzoxadiazole.