mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC1C=CC=C(C(=O)NC2C(=CNN3CCN(CC3)C)C(=O)C4=C5C(=C(C(=C4C2=O)O)C)OC(C5=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C</smiles> is LSM-5167. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>Cc1[nH]c(=O)n(c(=O)c1Cl)C(C)(C)C</smiles> is Terbacil. It is also related to or classified as organohalogen compound . It is also related to or classified as pyrimidines.
The molecule <smiles>CCC(=O)OC(CC1=CC=CC=C1)(C2=CC=CC=C2)C(C)CN(C)C.C1=CC=C2C=C(C=CC2=C1)S(=O)(=O)O</smiles> is 2-naphthalenesulfonic acid propanoic acid [4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl] ester. It is also related to or classified as stilbenoid.
The molecule <smiles>COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)C1CCCO1</smiles> is terazosin. It has the role of antineoplastic agent. It has the role of antihypertensive agent. It has the role of alpha-adrenergic antagonist. It is also related to or classified as furans, piperazines, quinazolines, primary amino compound.
The molecule <smiles>CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C([N-]2)C=CC(=C3)OC.CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C([N-]2)C=CC(=C3)OC.[Mg+2]</smiles> is magnesium 5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide. It is also related to or classified as sulfoxide . It is also related to or classified as benzimidazoles.
The molecule <smiles>C1(C(CNC(C)(C)C)O)=CC(=CC(=C1)O)O.S(O)(O)(=O)=O.C1(C(CNC(C)(C)C)O)=CC(=CC(=C1)O)O</smiles> is terbutaline sulfate. Its functional parent is terbutaline. It is also related to or classified as ethanolamine sulfate salt.
The molecule <smiles>CC12CCC3C(C1CCC2O)CCC4=CC(=O)CCC34C</smiles> is 17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one. It has the role of androgen. It is also related to or classified as 3-hydroxy steroid.
The molecule <smiles>CC1=NC(=C(C(C1C(=O)OC)C2=CC=CC=C2[N+](=O)[O-])C(=O)OCC(C)C)C</smiles> is 2,6-dimethyl-4-(2-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylic acid O3-methyl ester O5-(2-methylpropyl) ester. It is also related to or classified as dihydropyridine .
The molecule <smiles>CC(=O)N=C1N(N=C(S1)S(=O)(=O)N)C</smiles> is N-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)acetamide. It is also related to or classified as sulfonamide . It is also related to or classified as thiadiazoles.
The molecule <smiles>Oc1ccc(cc1)N=C1C=C(Cl)C(=O)C(Cl)=C1</smiles> is A  quinone imine that is indophenol substituted by chloro groups at positions 2 and 6. It has the role of reagent. It has the role of dye. Its functional parent is indophenol. It is also related to or classified as phenols . It is also related to or classified as organochlorine compound . It is also related to or classified as quinone imine.
The molecule <smiles>C1=CC=C(C=C1)CNC(=O)CCNNC(=O)C2=CC=NC=C2</smiles> is 3-[[oxo(pyridin-4-yl)methyl]hydrazo]-N-(phenylmethyl)propanamide. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CC(C)OC(=O)CCCC=CC[C@H]1[C@H](C[C@H]([C@@H]1CC[C@H](CCC2=CC=CC=C2)O)O)O</smiles> is 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]-5-heptenoic acid propan-2-yl ester. It is also related to or classified as prostanoid . It is also related to or classified as isopropyl ester .
The molecule <smiles>C=1(OC[C@H]2[C@](C=3C=CC(=CC3)F)(CCN(C2)C)[H])C=C4C(OCO4)=CC1</smiles> is A member of the class of benzodioxoles that is paroxetine in which the piperidine hydrogen is substituted by a methyl group. It is a drug impurity of the antidepressant, paroxetine. It has the role of impurity. It has the role of serotonin uptake inhibitor. It has the role of apoptosis inducer. Its functional parent is paroxetine.     It is also related to or classified as monofluorobenzenes . It is also related to or classified as piperidines, aromatic ether, benzodioxoles, tertiary amino 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)OCCO)C)C)O)OC)C)C)C)OC</smiles> is LSM-5313. It is also related to or classified as lactam . It is also related to or classified as macrolide .
The molecule <smiles>C=CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)C(=NO)C3=CSC(=N3)N)SC1)C(=O)O</smiles> is (6R,7R)-7-[[2-(2-amino-4-thiazolyl)-2-hydroxyimino-1-oxoethyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid. It is also related to or classified as cephalosporin . It is also related to or classified as ketoxime . It is also related to or classified as 1,3-thiazoles.
The molecule <smiles>C1[C@@H]2N(C1=O)[C@H](C(=CCO)O2)C(=O)O</smiles> is (2R,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-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>CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2C=CC(=O)OC(C)(C)C)C(=O)OCC)C)C</smiles> is 2,6-dimethyl-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-1,4-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>C[C@]12CC[C@](C[C@@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)CCC(=O)O)C)(C)C(=O)O</smiles> is (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bS)-10-(3-carboxy-1-oxopropoxy)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid.  It is also related to or classified as triterpenoid . It is also related to or classified as hemisuccinate.
The molecule <smiles>C1=CC=C(C=C1)NS(=O)(=O)C2=CC=CC(=C2)C=CC(=O)NO</smiles> is N-hydroxy-3-[3-(phenylsulfamoyl)phenyl]-2-propenamide. Its functional parent is cinnamic acid. It is also related to or classified as olefinic compound.
The molecule <smiles>COC1=NC(C)=CN=C1NS(=O)(=O)C1=C(N=CC=C1)C1=CC=C(C=C1)C1=NN=CO1</smiles> is A member of the class of pyridinesulfonamides that is benzene substituted by 3-[(3-methoxy-5-methylpyrazin-2-yl)sulfamoyl]pyridin-2-yl and 1,3,4-oxadiazol-2-yl groups at positions 1 and 4, respectively. It is an endothelin A receptor antagonist with potential antineoplastic activity. It has the role of antineoplastic agent. It has the role of antihypertensive agent. It has the role of endothelin A receptor antagonist. It is also related to or classified as benzenes, aromatic ether, phenylpyridine, pyrazines, 1,3,4-oxadiazoles, pyridinesulfonamide.
The molecule <smiles>CC(C)C=CCCCCC(=O)NCC1=CC(=C(C=C1)O)OC</smiles> is N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methyl-6-nonenamide. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>CC1=CC=C(C=C1)N(CC2=NCCN2)C3=CC=C(C=C3)O</smiles> is 4-[N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-4-methylanilino]phenol. It is also related to or classified as aromatic amine, tertiary amino compound.
The molecule <smiles>CON=C(C1=CC=CO1)C(=O)N[C@@H]2[C@@H]3N(C2=O)C(=C(CS3)COC(=O)N)C(=O)O</smiles> is LSM-5500.  It is also related to or classified as cephalosporin . It is also related to or classified as carbamate ester.
The molecule <smiles>CCOC(=O)C=C(C)C=CC=C(C)C=CC1=C(C(=C(C=C1C)OC)C)C</smiles> is 9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid ethyl ester. It is also related to or classified as retinyl ester .
The molecule <smiles>C1=CC=C(C(=C1)N)S(=O)(=O)N</smiles> is 2-aminobenzenesulfonamide.  It is also related to or classified as sulfonamide . It is also related to or classified as benzenes.
The molecule <smiles>NC1=CC=C(C=C1)S(=O)(=O)NC(N)=N</smiles> is A sulfonamide incorporating a guanidine moiety used to block the synthesis of folic acid; mostly used in veterinary medicine. It has the role of antiinfective agent. It is also related to or classified as sulfonamide antibiotic.
The molecule <smiles>CN1C(=NN=N1)SCC2=C(N3[C@@H]([C@@](C3=O)(NC(=O)[C@@H](C4=CC=C(C=C4)O)C(=O)O)OC)OC2)C(=O)O</smiles> is (6R,7R)-7-[[(2R)-2-carboxy-2-(4-hydroxyphenyl)-1-oxoethyl]amino]-7-methoxy-3-[[(1-methyl-5-tetrazolyl)thio]methyl]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid. It is also related to or classified as secondary carboxamide . It is also related to or classified as dicarboxylic acid.
The molecule <smiles>C1=CC(=CC=C1C(=O)NCCC(=O)O)NN=C2C=CC(=O)C(=C2)C(=O)O</smiles> is 3-[[4-[(2-carboxyethylamino)-oxomethyl]phenyl]hydrazinylidene]-6-oxo-1-cyclohexa-1,4-dienecarboxylic acid. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])CC[C@]1(C)OC(=O)CC[C@@]21[H]</smiles> is testolactone.  It is also related to or classified as 3-oxo-Delta(1),Delta(4)-steroid . It is also related to or classified as seco-androstane.
The molecule <smiles>[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])OC(=O)CCC1CCCC1</smiles> is testosterone cypionate. Its functional parent is testosterone. Its functional parent is 3-cyclopentylpropionic acid. It is also related to or classified as sterol ester .
The molecule <smiles>C1=CC=NC(=C1)CNC(C(F)(F)F)(C(F)(F)F)NC(=O)C2=CN=CC=C2</smiles> is N-[1,1,1,3,3,3-hexafluoro-2-(2-pyridinylmethylamino)propan-2-yl]-3-pyridinecarboxamide. Its functional parent is nicotinamide. It is also related to or classified as pyridinecarboxamide.
The molecule <smiles>CC[N+]1=CC=CC=C1Br</smiles> is 2-bromo-1-ethylpyridin-1-ium. It is also related to or classified as organohalogen compound . It is also related to or classified as pyridines.
The molecule <smiles>[H][C@@]12[C@@H](C(O)=O)[C@]1([H])S(=O)(=O)C[C@@]2(N)C(O)=O</smiles> is an organic heterobicyclic compound that is (1S,5R)-2-thiabicyclo[3.1.0]hexane carrying oxo, oxo, amino, carboxy, and carboxy groups at positions 2, 2, 4S, 4S, and 6S, respectively. It is a potent agonist of group II metabotropic glutamate receptors mGluR2 mGluR3 (Ki = 149 nM and 92 nM, respectively) and exhibits antipsychotic and anxiolytic efficacy in animal models. It has the role of anxiolytic drug. It has the role of antipsychotic agent. It has the role of dopamine agonist. It has the role of metabotropic glutamate receptor agonist.   It is also related to or classified as sulfone . It is also related to or classified as organic heterobicyclic compound, dicarboxylic acid, bridged compound, non-proteinogenic amino acid derivative.
The molecule <smiles>CN1C(=O)OC(C)(C)C1=O</smiles> is an oxazolidinone that is 1,3-oxazolidine-2,4-dione substituted by methyl groups at positions 3, 5 and 5. It is an antiepileptic agent. It has the role of geroprotector. It has the role of anticonvulsant. It is also related to or classified as oxazolidinone.
The molecule <smiles>CC1=CC2=NC=C(N=C2C=C1C)C3=CC=CC=C3</smiles> is 6,7-dimethyl-2-phenylquinoxaline. It has the role of geroprotector. It is also related to or classified as quinoxaline derivative.
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)OP(=O)(C)C)C)C)O)OC)C)C)C)OC</smiles> is LSM-5437. It is also related to or classified as lactam . It is also related to or classified as macrolide .
The molecule <smiles>CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)C3=CNC4=CC=CC=C43</smiles> is 1H-indole-3-carboxylic acid [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] ester. It is also related to or classified as indolyl carboxylic acid.
The molecule <smiles>CC[C@]12C=CC3=C4CCC(=O)C=C4CC[C@H]3[C@H]1CC[C@]2(C#C)O</smiles> is (8S,13S,14R,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one. It has the role of estrogen. It is also related to or classified as steroid .
The molecule <smiles>NC1=CC=C(C=C1)S(=O)(=O)NC(C=2C=CC=CC2)=O</smiles> is A sulfonamide containing a benzamido substituent on nitrogen. An antibacterial/antimicrobial, it is often used in conjunction with sulfathiazole and sulfacetamide as a topical, intravaginal antibacterial preparation. It has the role of antimicrobial drug. It has the role of antibacterial drug.   It is also related to or classified as sulfonamide . It is also related to or classified as benzenes, sulfonamide antibiotic.
The molecule <smiles>[C@@]1(OC([C@]1(CCCCCC)[H])=O)(C[C@H](CCCCCCCCCCC)OC([C@@H](NC(=O)[H])CC(C)C)=O)[H]</smiles> is A carboxylic ester resulting from the formal condensation of the carboxy group of N-formyl-L-leucine with the hydroxy group of (3S,4S)-3-hexyl-4-[(2S)-2-hydroxytridecyl]oxetan-2-one. A pancreatic lipase inhibitor, it is used as an anti-obesity drug. It has the role of EC 3.1.1.3 (triacylglycerol lipase) inhibitor. It has the role of EC 2.3.1.85 (fatty acid synthase) inhibitor. It has the role of anti-obesity agent. It has the role of bacterial metabolite.    It is also related to or classified as carboxylic ester . It is also related to or classified as formamides, L-leucine derivative, beta-lactone.
The molecule <smiles>C1=CC=C(C=C1)C2=NC3=C(N=C2N)N=C(N=C3N)N</smiles> is pteridine substituted at positions 2, 4 and 7 with amino groups and at position 6 with a phenyl group. A sodium channel blocker, it is used as a diuretic in the treatment of hypertension and oedema. It has the role of diuretic. It has the role of sodium channel blocker. It is also related to or classified as pteridines.
The molecule <smiles>C1=CC(=CC=C1C=CC2=CC(=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O</smiles> is (2S,3R,4S,5S,6R)-2-[3-hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol. It is also related to or classified as glycoside . It is also related to or classified as stilbenoid.
The molecule <smiles>CC1([C@@H](N2[C@@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)C(=O)OCOC(=O)C(C)(C)C)C</smiles> is 2,2-dimethylpropanoyloxymethyl (2S,5S,6R)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate. It is also related to or classified as penicillin . It is also related to or classified as pivalate ester .
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@H]1CCC2=O)CCC4=C3C=CC(=C4)O</smiles> is (8R,9S,13S,14R)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one. It has the role of estrogen. It is also related to or classified as steroid .
The molecule <smiles>CC1([C@@H](N2[C@@H](S1)[C@@H](C2=O)N=CN3CCCCCC3)C(=O)OCOC(=O)C(C)(C)C)C</smiles> is 2,2-dimethylpropanoyloxymethyl (2S,5S,6R)-6-(azepan-1-ylmethylideneamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate. It is also related to or classified as pivaloyloxymethyl ester .  It is also related to or classified as formamidines . It is also related to or classified as penicillanic acid ester.
The molecule <smiles>C[C@@H]1C[C@@H]([C@@H]2[C@H](C[C@H]([C@](O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@@H]([C@H](CC(=O)[C@@H](C=C(C1)C)CC=C)O)C)C(=C[C@@H]4CC[C@H]([C@@H](C4)OC)O)C)O)C)OC)OC</smiles> is LSM-5735. It is also related to or classified as lactam . It is also related to or classified as macrolide .
The molecule <smiles>[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])OC(=O)CCCCCC</smiles> is testosterone enanthate. It has the role of androgen. Its functional parent is testosterone. It is also related to or classified as sterol ester . It is also related to or classified as heptanoate ester .
The molecule <smiles>N1(C(N(C2=C(C1=O)N(C=N2)CC3OCCO3)C)=O)C</smiles> is an oxopurine that is a derivative of xanthine, methylated at N-1 and N-3 and carrying a 1,3-dioxolan-2-ylmethyl group at N-7, used in the treatment of asthma. It has the role of bronchodilator agent. It has the role of anti-asthmatic drug. It has the role of antitussive. Its functional parent is 7H-xanthine. It is also related to or classified as oxopurine.
The molecule <smiles>O=C(NO)CCCCCCSC=1C=CC=2C=CC=CC2C1</smiles> is A member of the class of naphthalenes that is naphthalene substituted by a [7-(hydroxyamino)-7-oxoheptyl]sulfanediyl group at position 2. It is a  histone deacetylase inhibitor that exhibits antineoplastic activity. It has the role of antifibrotic agent. It has the role of antineoplastic agent. It has the role of angiogenesis inhibitor. It has the role of EC 3.5.1.98 (histone deacetylase) inhibitor. It has the role of apoptosis inducer. It is also related to or classified as hydroxamic acid, naphthalenes, aryl sulfide.
The molecule <smiles>C[C@]12CC[C@@H]3[C@@H]([C@@H]1CC[C@@H]2C(=O)NC(C)(C)C)CC[C@@H]4[C@@]3(C=CC(=O)N4)C</smiles> is (1S,3aS,3bR,5aR,9aR,9bR,11aS)-N-tert-butyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide. It has the role of androgen. It is also related to or classified as 3-hydroxy steroid.
The molecule <smiles>C[C@H]1C[C@@H]([C@@H]([C@H](C=C([C@@H]([C@H](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 [(3R,5S,6R,7S,10S,11S)-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>CN1C[C@@H](C[C@]2([C@@H]1CC3=CN(C4=CC=CC2=C34)C)OC)COC(=O)C5=CC(=CN=C5)Br</smiles> is 5-bromo-3-pyridinecarboxylic acid [(6aS,9R,10aS)-10a-methoxy-4,7-dimethyl-6a,8,9,10-tetrahydro-6H-indolo[4,3-fg]quinoline-9-yl]methyl ester. It is also related to or classified as organonitrogen heterocyclic compound, organic heterotetracyclic compound.
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@H]1C[C@H]([C@@H]2O)O)CCC4=C3C=CC(=C4)O</smiles> is (8R,9S,13S,14R,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol. It has the role of estrogen. It is also related to or classified as steroid .
The molecule <smiles>C[N+]1(CCCC1)CC2=C(N3[C@@H]([C@H](C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)O</smiles> is LSM-5686. It is also related to or classified as cephalosporin . It is also related to or classified as quaternary nitrogen compound.
The molecule <smiles>CN1C=C(CNCC2CCN(CC2)C2=NC=C(C=N2)C(=O)NO)C2=CC=CC=C12</smiles> is A member of the class of methylindoles that is 1H-indole substituted by methyl and [({1-[5-(hydroxycarbamoyl)pyrimidin-2-yl]piperidin-4-yl}methyl)amino]methyl groups at positions 1 and 3, respectively. It is an orally bioavailable pan-HDAC inhibitor that exhibits antineoplastic activity. It has the role of radiosensitizing agent. It has the role of autophagy inducer. It has the role of antineoplastic agent. It has the role of antimalarial. It has the role of bone density conservation agent. It has the role of EC 3.5.1.98 (histone deacetylase) inhibitor.   It is also related to or classified as methylindole . It is also related to or classified as hydroxamic acid, piperidines, pyrimidines, secondary amino compound.
The molecule <smiles>C[C@H]1C[C@@H]([C@@H]([C@H](C=C([C@@H]([C@H](C=CC=C(C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCCN(C)C)C)OC)OC(=O)N)C)C)O)OC</smiles> is carbamic acid [(3R,5S,6R,7S,10S,11S)-21-[2-(dimethylamino)ethylamino]-6-hydroxy-5,11-dimethoxy-3,7,9,15-tetramethyl-16,20,22-trioxo-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>C[C@]12CC[C@H]3[C@H]([C@H]1CC[C@]2(C#C)O)CCC4=C3C=CC(=C4)O</smiles> is (8R,9S,13S,14R,17R)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol. It has the role of estrogen. It is also related to or classified as steroid .
The molecule <smiles>OC[C@@H](O)CNC(=O)C1=C(NC2=C(F)C=C(I)C=C2)C=NC=C1</smiles> is A secondary carboxamide resulting from the formal condensation of the carboxy group of 3-(2-fluoro-4-iodoanilino)pyridine-4-carboxylic acid with the amino group of (2S)-3-aminopropane-1,2-diol. It is a potent inhibitor of the mitogen-activated protein kinases MEK1 and MEK2 with potential antineoplastic activity. It has the role of antineoplastic agent. It has the role of apoptosis inducer. It has the role of EC 2.7.12.2 (mitogen-activated protein kinase kinase) inhibitor. It is also related to or classified as secondary carboxamide . It is also related to or classified as primary alcohol . It is also related to or classified as diol .  It is also related to or classified as secondary alcohol .  It is also related to or classified as difluorobenzene . It is also related to or classified as pyridinecarboxamide, aminopyridine, substituted aniline.
The molecule <smiles>CN1CCN2[C@@H](C1)C3=CC=CC=C3CC4=C2N=CC=C4</smiles> is LSM-5894. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound.
The molecule <smiles>Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)Nc1ccccc1</smiles> is A salicylanilide derivative where the hydrogens at positions 2, 3, 4 and 5 are substituted by chlorine. It is also related to or classified as salicylanilides.
The molecule <smiles>C1=CC=C2C(=C1)N=CC(=N2)NS(=O)(=O)C3=CC=C(C=C3)N</smiles> is 4-amino-N-(2-quinoxalinyl)benzenesulfonamide.  It is also related to or classified as sulfonamide . It is also related to or classified as benzenes.
The molecule <smiles>ClC1=CC(NC(=O)C2=CN=CC=C2)=C2NC3=C(C=CN=C3)C2=C1</smiles> is A member of the class of beta-carbolines that is 9H-beta-carboline substituted by chloro and (pyridin-3-ylcarbonyl)amino groups at positions 6 and 8, respectively. It is a IkappaB kinase beta (IKKbeta) inhibitor (IC50 = 88 nM). It has the role of antineoplastic agent. It has the role of apoptosis inducer. It has the role of EC 2.7.11.10 (IkappaB kinase) inhibitor. It is also related to or classified as secondary carboxamide .  It is also related to or classified as organochlorine compound . It is also related to or classified as pyridinecarboxamide, beta-carbolines.
The molecule <smiles>CC(=O)OC1=C(C=CC(=C1)C(F)(F)F)C(=O)O</smiles> is 2-acetyloxy-4-(trifluoromethyl)benzoic acid.   It is also related to or classified as carboxylic ester . It is also related to or classified as benzoic acids, salicylates.
The molecule <smiles>CC(=O)NC1=CC=C(C=C1)OC[C@@](C)(C(=O)NC2=CC(=C(C=C2)[N+](=O)[O-])C(F)(F)F)O</smiles> is (2S)-3-(4-acetamidophenoxy)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide. It is also related to or classified as anilide . It is also related to or classified as acetamides.
The molecule <smiles>C[C@H]1[C@@]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H]([C@@H]2O)O)N=C(N)N)O)N=C(N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)NC)(CO)O.C[C@H]1[C@@]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H]([C@@H]2O)O)N=C(N)N)O)N=C(N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)NC)(CO)O</smiles> is 2-[(1S,2S,3R,4S,5S,6R)-3-(diaminomethylideneamino)-4-[(2R,3R,4R,5S)-3-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-2-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine. It is also related to or classified as glycoside . It is also related to or classified as amino cyclitol.
The molecule <smiles>CON=C(C1=CC=CO1)C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)COC(=O)N)C(=O)O</smiles> is (6R,7R)-3-(carbamoyloxymethyl)-7-[[2-(2-furanyl)-2-methoxyimino-1-oxoethyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.  It is also related to or classified as cephalosporin . It is also related to or classified as carbamate ester.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)C(=O)NC4=CC=CC=C4</smiles> is N-[(3R,9S,10S)-9-[[[anilino(oxo)methyl]-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]cyclohexanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COC1=CC=C(C=C1)C2=CC(=NC3=CC=C(C=C3)OC)C4=C(O2)C=CC(=C4)O</smiles> is 2-(4-methoxyphenyl)-4-(4-methoxyphenyl)imino-1-benzopyran-6-ol. It is also related to or classified as ether . It is also related to or classified as flavonoids.