mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)cc(C)n1</smiles> is A benzoate ester that is the methyl ester of 2-{[(4,6-dimethylpyrimidin-2-yl)carbamoyl]sulfamoyl}benzoic acid. It has the role of EC 2.2.1.6 (acetolactate synthase) inhibitor. It has the role of herbicide. Its functional parent is sulfometuron.   It is also related to or classified as N-sulfonylurea . It is also related to or classified as benzoate ester, pyrimidines.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)F</smiles> is 1-[(3S,9R,10R)-9-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-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-16-yl]-3-phenylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C=1(N(C(N(C2=CC(NS(C)(=O)=O)=C(Cl)C=C2Cl)N1)=O)C(F)F)C</smiles> is A member of the class of triazoles that is 5-oxo-1,2,4-triazole which is substituted at positions 1, 3, and 4 by 2,4-dichloro-5-[(methylsulfonyl)amino]phenyl, methyl, and difluoromethyl groups, respectively. A protoporphyrinogen oxidase inhibitor, it is used as a herbicide to control broad-leaved weeds in soya and tobacco crops. Not approved for use within the European Union. It has the role of herbicide. It has the role of agrochemical. It has the role of EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor. It is also related to or classified as dichlorobenzene . It is also related to or classified as sulfonamide .  It is also related to or classified as organofluorine compound . It is also related to or classified as triazoles.
The molecule <smiles>CCCCCCCCC=CCCCCCCCC(=O)NCC1=CC(=C(C=C1)O)OC</smiles> is N-[(4-hydroxy-3-methoxyphenyl)methyl]-9-octadecenamide. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>CN1C(=NN=N1)SC2=NC=NC3=C2C(=CS3)C4=CSC=C4</smiles> is 4-[(1-methyl-5-tetrazolyl)thio]-5-(3-thiophenyl)thieno[2,3-d]pyrimidine. It is also related to or classified as thienopyrimidine . It is also related to or classified as aryl sulfide.
The molecule <smiles>C1(=C(C=CC=C1)C(=O)O)C(NC2=CC=C(S(NC3=NC=CS3)(=O)=O)C=C2)=O</smiles> is A sulfonamide incorporating 2-carboxybenzamido and 1,3-thiazol-2-yl moieties that is a broad-spectrum antibiotic indicated in the treatment of dysentery, colitis, gastroenteritis and intestinal surgery. Its functional parent is phthalic acid.    It is also related to or classified as sulfonamide . It is also related to or classified as dicarboxylic acid monoamide, 1,3-thiazoles, sulfonamide antibiotic.
The molecule <smiles>CN1C(=NN=N1)SC2=NC=NC3=C2C(=CS3)C4=CC=C(C=C4)C#N</smiles> is 4-[4-[(1-methyl-5-tetrazolyl)thio]-5-thieno[2,3-d]pyrimidinyl]benzonitrile. It is also related to or classified as thienopyrimidine . It is also related to or classified as aryl sulfide.
The molecule <smiles>C1CN(CCN(C1)S(=O)(=O)C2=CC=CC(=C2)N)S(=O)(=O)C3=CC4=C(C=C3)OCCO4</smiles> is 3-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepan-1-yl]sulfonyl]aniline.  It is also related to or classified as sulfonamide . It is also related to or classified as benzenes.
The molecule <smiles>CN1C(=NN=N1)SC2=NC=NC3=C2C(=CS3)C4=CC=CN4</smiles> is 4-[(1-methyl-5-tetrazolyl)thio]-5-(1H-pyrrol-2-yl)thieno[2,3-d]pyrimidine. It is also related to or classified as thienopyrimidine . It is also related to or classified as aryl sulfide.
The molecule <smiles>C1CN(CCC1C(=O)C2=CC=CC=C2)C3=C4C=CSC4=NC=N3</smiles> is phenyl-[1-(4-thieno[2,3-d]pyrimidinyl)-4-piperidinyl]methanone. It is also related to or classified as thienopyrimidine . It is also related to or classified as aromatic ketone.
The molecule <smiles>COC(=O)C1=C(N(N=C1)C2=C(C=C(C=C2)F)F)C=NNC(=S)NC3=CC=CC=C3</smiles> is 5-[[[anilino(sulfanylidene)methyl]hydrazinylidene]methyl]-1-(2,4-difluorophenyl)-4-pyrazolecarboxylic acid methyl ester. It is also related to or classified as pyrazoles, ring assembly.
The molecule <smiles>C1=CC(=CN=C1)NC(=O)C2=CC=C(C=C2)F</smiles> is 4-fluoro-N-(3-pyridinyl)benzamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>CC(=O)OC1=CC=CC=C1C(=O)NC2=CC(=O)C=CC2(OC)OC</smiles> is acetic acid [2-[[(6,6-dimethoxy-3-oxo-1-cyclohexa-1,4-dienyl)amino]-oxomethyl]phenyl] ester. Its functional parent is salicylamide.  It is also related to or classified as carboxylic ester . It is also related to or classified as benzamides.
The molecule <smiles>CC1=CC(=NN1C2=NC(=C3C4=C(CCCC4)SC3=N2)NCCCO)C</smiles> is 3-[[2-(3,5-dimethyl-1-pyrazolyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-1-propanol. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>CC(C)[C@@]1(C(=O)N(N1C(=O)OC)C(=O)OC)C2=CC=C(C=C2)Cl</smiles> is (3S)-3-(4-chlorophenyl)-4-oxo-3-propan-2-yldiazetidine-1,2-dicarboxylic acid dimethyl ester. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CCN(CC)C(=O)N[C@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)C2=C1)C</smiles> is 3-[(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-yl]-1,1-diethylurea. It is also related to or classified as organonitrogen heterocyclic compound, organic heterotetracyclic compound.
The molecule <smiles>CN1C(=NN=N1)SC2=NC=NC3=C2C(=CS3)C4=CC=C(C=C4)C5=CC=CC=C5</smiles> is 4-[(1-methyl-5-tetrazolyl)thio]-5-(4-phenylphenyl)thieno[2,3-d]pyrimidine. It is also related to or classified as thienopyrimidine . It is also related to or classified as biphenyls.
The molecule <smiles>COC1=C(C=CC=C1O)[C@@H](C2CCN(CC2)CCC3=CC=C(C=C3)F)O</smiles> is 3-[(R)-[1-[2-(4-fluorophenyl)ethyl]-4-piperidinyl]-hydroxymethyl]-2-methoxyphenol. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>C1CCC(CC1)NC(=O)C2(CCCCC2)N(CC3=CC=CS3)C(=O)C4=NC=CN=C4</smiles> is N-[1-[(cyclohexylamino)-oxomethyl]cyclohexyl]-N-(thiophen-2-ylmethyl)-2-pyrazinecarboxamide. 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]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@@H](C)COCC4=CC=C(C=C4)OC)C)CN(C)S(=O)(=O)C5=CC=C(C=C5)F</smiles> is 1-[(3S,9R,10R)-9-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-12-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1CN(CCN1C(=O)C2=C(C=CC=C2F)F)S(=O)(=O)C3=CC4=C(C=C3)OCCO4</smiles> is (2,6-difluorophenyl)-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1-piperazinyl]methanone. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>[H][C@]12[C@H](O)CCCN1C[C@@H](O)[C@H]2O</smiles> is an indolizidine alkaloid isolated from the plant Swainsona canescens with three hydroxy substituents at positions 1, 2 and 8. It has the role of antineoplastic agent. It has the role of immunological adjuvant. It has the role of EC 3.2.1.114 (mannosyl-oligosaccharide 1,3-1,6-alpha-mannosidase) inhibitor. It has the role of plant metabolite. It is also related to or classified as indolizidine alkaloid.
The molecule <smiles>CC(C)[C@@]1(C(=O)N(N1C(=O)OC)C(=O)OC)C2=CC=CC=C2</smiles> is (3S)-4-oxo-3-phenyl-3-propan-2-yldiazetidine-1,2-dicarboxylic acid dimethyl ester. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>COC1=C2C(=CC(=C1C=O)O)C(=O)C3=CC=CC=C3C2=O</smiles> is 3-hydroxy-1-methoxy-9,10-dioxo-2-anthracenecarboxaldehyde. It is also related to or classified as aldehyde . It is also related to or classified as monohydroxyanthraquinone.
The molecule <smiles>[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].CC1=CC=C(C=C1NC(=O)C1=CC(NC(=O)NC2=CC=CC(=C2)C(=O)NC2=CC(=CC=C2C)C(=O)NC2=CC=C(C3=CC(=CC(=C23)S([O-])(=O)=O)S([O-])(=O)=O)S([O-])(=O)=O)=CC=C1)C(=O)NC1=CC=C(C2=CC(=CC(=C12)S([O-])(=O)=O)S([O-])(=O)=O)S([O-])(=O)=O</smiles> is an organic sodium salt that is the hexasodium salt of suramin. It is an FDA approved drug for African sleeping sickness and river blindness. It has the role of antinematodal drug. It has the role of antineoplastic agent. It has the role of trypanocidal drug. It has the role of EC 2.7.11.13 (protein kinase C) inhibitor. It has the role of GABA-gated chloride channel antagonist. It has the role of angiogenesis inhibitor. It has the role of GABA antagonist. It has the role of ryanodine receptor agonist. It has the role of apoptosis inhibitor. It has the role of purinergic receptor P2 antagonist. It is also related to or classified as organic sodium salt.
The molecule <smiles>CN1C2=C(C3=C1C(=O)N(N=C3)CC4=C(C=CC=C4Cl)F)SC(=C2)Br</smiles> is 2-bromo-6-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-5-thieno[3,4]pyrrolo[1,3-d]pyridazinone. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)OC)OC)OC</smiles> is 2-(3,4-dimethoxyphenyl)-3,5,6,7-tetramethoxy-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>CC(C)(C)NC(=O)C1=C(C2=C(N=C(N=C2S1)SC)C3=CC(=CC=C3)OC)N</smiles> is 5-amino-N-tert-butyl-4-(3-methoxyphenyl)-2-(methylthio)-6-thieno[2,3-d]pyrimidinecarboxamide. It is also related to or classified as thienopyrimidine . It is also related to or classified as pyrimidines.
The molecule <smiles>CN(C)C[C@@H](NC(=O)N1CC2=C(NN=C2NC2=NC(C)=NC3=C2SC=C3)C1(C)C)C1=CC=CC=C1</smiles> is A member of the class of thienopyrimidines that is thieno[3,2-d]pyrimidine substituted by methyl and (5-{[(1S)-2-(dimethylamino)-1-phenylethyl]carbamoyl}-6,6-dimethyl-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazol-3-yl)amino groups at positions 2 and 4, respectively. It is a potent inhibitor of PAK4 and inhibits the growth of multiple human tumor xenografts. It has the role of antineoplastic agent. It has the role of EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It has the role of apoptosis inducer. It is also related to or classified as thienopyrimidine . It is also related to or classified as benzenes, pyrrolopyrazole, ureas, secondary amino compound, tertiary amino compound.
The molecule <smiles>CC1=NC(=CS1)C(=O)NNC(=O)C2=CC=C(C=C2)Cl</smiles> is N'-[(4-chlorophenyl)-oxomethyl]-2-methyl-4-thiazolecarbohydrazide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@@H](C)COC(=O)C(C)(C)C)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)F</smiles> is 2,2-dimethylpropanoic acid [(2S)-2-[(3S,9R,10R)-16-[[anilino(oxo)methyl]amino]-9-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-12-yl]propyl] ester. It is also related to or classified as lactam . It is also related to or classified as pivalate ester . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCC=C)C)OC)OC(=O)N)C)C)O)OC</smiles> is carbamic acid [6-hydroxy-5,11-dimethoxy-3,7,9,15-tetramethyl-16,20,22-trioxo-21-(prop-2-enylamino)-17-azabicyclo[16.3.1]docosa-1(21),8,12,14,18-pentaen-10-yl] ester. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COC1=CC2OC(=CC(=O)C2C(O)=C1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(O)c(O)c1</smiles> is A  flavone C-glycoside that is  isoorientin in which the hydroxy group at position 7 is replaced by a methoxy group. Its functional parent is isoorientin. It is also related to or classified as monomethoxyflavone . It is also related to or classified as trihydroxyflavone, flavone C-glycoside.
The molecule <smiles>CNC(=O)C1=C(C=CC=C1F)NC2=NC(=NC3=C2C=CN3)NC4=C(C=C5CCN(C5=C4)C(=O)CN(C)C)OC</smiles> is 2-[[2-[[1-[2-(dimethylamino)-1-oxoethyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluoro-N-methylbenzamide. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C1CN(CCC1CC2=CC=C(C=C2)F)C3=C4C=CSC4=NC=N3</smiles> is 4-[4-[(4-fluorophenyl)methyl]-1-piperidinyl]thieno[2,3-d]pyrimidine. It is also related to or classified as thienopyrimidine . It is also related to or classified as piperidines.
The molecule <smiles>CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)OCCO)C)C)O)OC)C)C)C)OC</smiles> is LSM-4258. It is also related to or classified as lactam . It is also related to or classified as macrolide .
The molecule <smiles>CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=C1[C@H]4[C@@H]3C=C(C4=O)OC)OC)OC)OC</smiles> is LSM-4236.  It is also related to or classified as alkaloid . It is also related to or classified as acetamides, carbotricyclic compound.
The molecule <smiles>CC1=C(SC2=C1N=C(N=C2N3CCOCC3)C4=CN=C(N=C4)N)CN5CCN(CC5)C(=O)C(C)O</smiles> is 1-[4-[[2-(2-amino-5-pyrimidinyl)-7-methyl-4-(4-morpholinyl)-6-thieno[3,2-d]pyrimidinyl]methyl]-1-piperazinyl]-2-hydroxy-1-propanone. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>C1=CC(=C(C=C1F)O)C2=CC=C(O2)C=C3C(=O)NC(=O)S3</smiles> is 5-[[5-(4-fluoro-2-hydroxyphenyl)-2-furanyl]methylidene]thiazolidine-2,4-dione. It is also related to or classified as organofluorine compound . It is also related to or classified as halophenol .
The molecule <smiles>COC1=CC=CC=C1C=CC(=O)O</smiles> is 3-(2-methoxyphenyl)-2-propenoic acid. Its functional parent is 4-coumaric acid. It is also related to or classified as hydroxycinnamic acid.
The molecule <smiles>COc1cc(cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)\C=C\CO</smiles> is A monosaccharide derivative that is trans-sinapyl alcohol attached to a beta-D-glucopyranosyl residue at position 1 via a glycosidic linkage. It has the role of autophagy inducer. It has the role of antidepressant. It has the role of hepatoprotective agent. It has the role of neuroprotective agent. It has the role of anti-inflammatory agent. It has the role of apoptosis inducer. It has the role of plant metabolite. Its functional parent is trans-sinapyl alcohol. It is also related to or classified as primary alcohol . It is also related to or classified as beta-D-glucoside . It is also related to or classified as dimethoxybenzene, monosaccharide derivative.
The molecule <smiles>CCC(C)[C@@H](CO[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)OC(C)C)NC[C@H](CS)N</smiles> is (2S)-2-[[(2S)-2-[(2S)-2-[[(2R)-2-amino-3-mercaptopropyl]amino]-3-methylpentoxy]-1-oxo-3-phenylpropyl]amino]-4-methylsulfonylbutanoic acid propan-2-yl ester. It is also related to or classified as secondary carboxamide . It is also related to or classified as thiol . It is also related to or classified as isopropyl ester . It is also related to or classified as sulfone .
The molecule <smiles>CCN1CCN(CC1)C(C2=CN=CC=C2)C3=CC(=C4C=CC=NC4=C3O)Cl</smiles> is 5-chloro-7-[(4-ethyl-1-piperazinyl)-(3-pyridinyl)methyl]-8-quinolinol.  It is also related to or classified as organochlorine compound . It is also related to or classified as quinolines.
The molecule <smiles>C[C@H]([C@H](C)N1CC(=O)NC(=O)C1)N2CC(=O)NC(=O)C2</smiles> is an N-alkylpiperazine that is butane which is substituted by a 3,5-dioxopiperazin-1-yl group at positions 2 and 3. The meso isomer. It has the role of antineoplastic agent. It has the role of EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor. It has the role of apoptosis inducer. It is also related to or classified as N-alkylpiperazine.
The molecule <smiles>C1=CC(=C(C=C1C(C(=O)O)N)C(=O)O)O</smiles> is 5-[amino(carboxy)methyl]-2-hydroxybenzoic acid. Its functional parent is salicylic acid. It is also related to or classified as hydroxybenzoic acid.
The molecule <smiles>CCOC1=CC=C(C=C1)C(C2=CC(=C3C=CC=NC3=C2O)Cl)NC4=CN=CC=C4</smiles> is 5-chloro-7-[(4-ethoxyphenyl)-(3-pyridinylamino)methyl]-8-quinolinol.  It is also related to or classified as organochlorine compound . It is also related to or classified as quinolines.
The molecule <smiles>CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)OC(=O)C(C)(CO)CO)C)C)O)OC)C)C)C)OC</smiles> is LSM-4295. It is also related to or classified as lactam . It is also related to or classified as macrolide .
The molecule <smiles>C1=CC=C(C=C1)C2=NN(C3=CC=CC=C32)CC(=O)OC4=CC=CC=C4</smiles> is 2-(3-phenyl-1-indazolyl)acetic acid phenyl ester. It is also related to or classified as alpha-amino acid ester .
The molecule <smiles>CCCCCCCC(=O)OC1C2C(=C(C1OC(=O)C(=CC)C)C)C3C(C(CC2(C)OC(=O)C)OC(=O)CCC)(C(C(=O)O3)(C)O)O</smiles> is octanoic acid [6-acetyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-(2-methyl-1-oxobut-2-enoxy)-2-oxo-4-(1-oxobutoxy)-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] ester. Its functional parent is hexacarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>CC(=O)O[C@@H]1CC2[C@](C=CC(=O)C2(C)C)(C3[C@@]1(C4=CC(=O)O[C@H]([C@@]4(CC3)C)C5=COC=C5)C)C</smiles> is acetic acid [(1R,4bR,5R,10aR,12aR)-1-(3-furanyl)-4b,7,7,10a,12a-pentamethyl-3,8-dioxo-5,6,6a,10b,11,12-hexahydro-1H-naphtho[2,1-f][2]benzopyran-5-yl] ester. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CCC(=O)NC1CC2C(C3=C(C(=CC=C3)C)NC2=O)OC1=O</smiles> is N-(7-methyl-2,5-dioxo-4,4a,6,10b-tetrahydro-3H-pyrano[3,2-c]quinolin-3-yl)propanamide. It is also related to or classified as organic heterotricyclic compound, organonitrogen heterocyclic compound, oxacycle.
The molecule <smiles>C[C@]12CCC3C(C1CCC2=O)CC=C4[C@@]3(CC[C@@H](C4)O)C</smiles> is (3S,10R,13S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one. It has the role of androgen. It is also related to or classified as 3-hydroxy steroid.
The molecule <smiles>CC(=O)OCC1=C(N2C([C@@H](C2=O)N)SC1)C(=O)O</smiles> is (7R)-3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid. 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=C1C(C(=O)O)N)O)C(=O)O</smiles> is 4-[amino(carboxy)methyl]-2-hydroxybenzoic acid. Its functional parent is salicylic acid. It is also related to or classified as hydroxybenzoic acid.
The molecule <smiles>C1=CC(=CC=C1OC(=O)CS(=O)C2=C(C=C(C=C2)C(F)(F)F)[N+](=O)[O-])Cl</smiles> is 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetic acid (4-chlorophenyl) ester. It is also related to or classified as phenols . It is also related to or classified as benzoate ester.
The molecule <smiles>C[N+]1(CCC2=CC(=C(C=C2[C@@H]1CC3=CC(=C(C=C3)OC)O)O)OC)[O-]</smiles> is (1S)-1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-2-methyl-2-oxido-3,4-dihydro-1H-isoquinolin-2-ium-7-ol. It is also related to or classified as tertiary amine oxide . It is also related to or classified as isoquinolines.
The molecule <smiles>CCOC(=O)CSC1=NC(=O)C(=CC2=CC=C(C=C2)Cl)S1</smiles> is 2-[[5-[(4-chlorophenyl)methylidene]-4-oxo-2-thiazolyl]thio]acetic acid ethyl ester. It is also related to or classified as organochlorine compound .
The molecule <smiles>[H][C@@]12O[C@]3([H])C=C(C)[C@H](C[C@]3(COC(C)=O)[C@@](C)([C@H](OC(C)=O)[C@H]1O)[C@]21CO1)OC(=O)CC(C)C</smiles> is A trichothecene mycotoxin produced by fungi of the genus Fusarium. It is a common contaminant in food and feedstuffs of cereal origin and is known to cause a range of toxic effects in humans and animals. It has the role of mycotoxin. It has the role of neurotoxin. It has the role of cardiotoxic agent. It has the role of DNA synthesis inhibitor. It has the role of apoptosis inducer. It has the role of fungal metabolite. It has the role of environmental contaminant. Its functional parent is HT-2 toxin.  It is also related to or classified as acetate ester . It is also related to or classified as trichothecene . It is also related to or classified as organic heterotetracyclic compound.
The molecule <smiles>BrC1C(Br)C(Br)C(Br)C(Br)C1Br</smiles> is A bromohydrocarbon that is cyclohexane in which the hydrogen at positions 1,2,3,4,5 and 6 have been replaced by bromo groups. It is a potent inhibitor of JAK2 tyrosine kinase autophosphorylation. It has the role of EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor. It is also related to or classified as bromohydrocarbon, bromoalkane.
The molecule <smiles>C=CCNC1=NC=NC2=C1C=C(C=C2)Br</smiles> is A member of the class of quinazolines that is quinazoline which is substituted by a prop-2-en-1-ylnitrilo group and a bromo group at positions 4 and 6, respectively. It is a modulator of mammalian autophagy. It has the role of autophagy inducer. It is also related to or classified as organobromine compound . It is also related to or classified as quinazolines, secondary amino compound.
The molecule <smiles>CC(C)(C)OC(=O)N1CCNC(=O)C1CC(=O)OC</smiles> is 2-(2-methoxy-2-oxoethyl)-3-oxo-1-piperazinecarboxylic acid tert-butyl ester. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CC(CC(=O)O)CN</smiles> is 4-amino-3-methylbutanoic acid. Its functional parent is gamma-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C1=CC=NC(=C1)C(=O)NN=CC2=CC=C(S2)[N+](=O)[O-]</smiles> is N-[(5-nitro-2-thiophenyl)methylideneamino]-2-pyridinecarboxamide. It is also related to or classified as pyridinemonocarboxylic acid, aromatic carboxylic acid.
The molecule <smiles>CC1=CC=C(C=C1)N2C(=C(C3=C2C=CC(=C3)OC(=O)CN4C(=O)C5=CC=CC=C5C4=O)C(=O)C)C</smiles> is 2-(1,3-dioxo-2-isoindolyl)acetic acid [3-acetyl-2-methyl-1-(4-methylphenyl)-5-indolyl] ester. It is also related to or classified as alpha-amino acid ester .
The molecule <smiles>COC1=CC=C(C=C1)C2=COC3=C(C2=O)C(=CC(=C3OC)OC)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(CO5)O)O)O</smiles> is 5-[[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-2-oxanyl)oxy]-2-oxanyl]oxy]-7,8-dimethoxy-3-(4-methoxyphenyl)-1-benzopyran-4-one. It is also related to or classified as 4'-methoxyisoflavones . It is also related to or classified as 7-methoxyisoflavones .
The molecule <smiles>[H+].[H+].[H+].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O.CC\C(c1ccccc1)=C(/c1ccccc1)c1ccc(OCCN(C)C)cc1</smiles> is tamoxifen citrate. It has the role of anticoronaviral agent. It has the role of angiogenesis inhibitor. It is also related to or classified as citrate salt.
The molecule <smiles>COC1=CC=C(C=C1)C2=C(C(=O)C3=CC=CC=C3O2)OC</smiles> is 3-methoxy-2-(4-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>CC1=C(C(=CC=C1)C)NC(=O)C2(CCCC2)N(CC3=CC=CC=C3)C(=O)C4=CC=C(C=C4)N5C=NN=N5</smiles> is N-[1-[(2,6-dimethylanilino)-oxomethyl]cyclopentyl]-N-(phenylmethyl)-4-(1-tetrazolyl)benzamide. It is also related to or classified as secondary carboxamide . It is also related to or classified as tertiary carboxamide .
The molecule <smiles>CCC1=C(NC(=S)C(=C1C)C#N)C</smiles> is 5-ethyl-4,6-dimethyl-2-sulfanylidene-1H-pyridine-3-carbonitrile. It is also related to or classified as nitrile . It is also related to or classified as pyridines.
The molecule <smiles>COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCCC=CC2=O</smiles> is LSM-4526. Its functional parent is cinnamic acid. It is also related to or classified as olefinic compound.