mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>Cl.Cl.CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@]3(O)[C@@H](O[C@H](C)CC3=O)O[C@@H]2[C@H]1O</smiles> is A hydrochloride obtained by combining spectinomycin with two molar equivalents of hydrochloric acid. An antibiotic that is active against gram-negative bacteria and used (as its pentahydrate) to treat gonorrhea. It has the role of antimicrobial agent. It has the role of antibacterial drug. It is also related to or classified as hydrochloride.
The molecule <smiles>COC1=CC=C(C=C1)C=CC2=CC(=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O</smiles> is (2S,3R,4S,5S,6R)-2-[3-hydroxy-5-[2-(4-methoxyphenyl)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>CN(C)CCCN1C2=C(CCC3=C1C=CC(=C3)[N+](=O)[O-])C=C(C=C2)[N+](=O)[O-]</smiles> is 3-(3,8-dinitro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethyl-1-propanamine.  It is also related to or classified as dibenzoazepine . It is also related to or classified as C-nitro compound, tertiary amino compound.
The molecule <smiles>CC(=O)O[C@H]1CO[C@@H](O[C@@H]2C[C@@]3(C)[C@@H]4CC=C5[C@@H](C=C(O)C(=O)C5(C)C)[C@]4(C)CC[C@]3(C)[C@H]2[C@@](C)(O)C(=O)\C=C\C(C)(C)O)[C@H](OC(C)=O)[C@H]1O</smiles> is Spinoside A.  It is also related to or classified as glycoside . It is also related to or classified as cucurbitacin.
The molecule <smiles>CN1C2=C(CCNCC2)C3=CC=CC=C31</smiles> is 6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound.
The molecule <smiles>Fc1ccc(cc1)C(=O)CCCN1CCC2(CC1)N(CNC2=O)c1ccccc1</smiles> is an azaspiro compound that is 1,3,8-triazaspiro[4.5]decane which is substituted at positions 1, 4, and 8 by phenyl, oxo, and 4-(p-fluorophenyl)-4-oxobutyl groups, respectively. It has the role of psychotropic drug. It has the role of antipsychotic agent. It has the role of alpha-adrenergic antagonist. It has the role of serotonergic antagonist. It has the role of dopaminergic antagonist.   It is also related to or classified as organofluorine compound . It is also related to or classified as piperidines, azaspiro compound, tertiary amino compound, aromatic ketone.
The molecule <smiles>COC1=CC=CC(=C1)C2=NN(C3=CC=CC=C32)CC(=O)OC</smiles> is 2-[3-(3-methoxyphenyl)-1-indazolyl]acetic acid methyl ester. It is also related to or classified as alpha-amino acid ester .
The molecule <smiles>CN1C(=NN=N1)SC2=NC=NC3=C2C(=CS3)C4=CC=CC=C4OC</smiles> is 5-(2-methoxyphenyl)-4-[(1-methyl-5-tetrazolyl)thio]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>[H][C@@]12C[C@@H](C)C[C@@H]3N(C)C[C@@H](C[C@]13[H])[C@]1(C2)N[C@H](CCC1=O)C[C@@]1([H])C[C@H](C)C[C@]2([H])N(CCC[C@]12[H])C(C)=O</smiles> is spirolucidine. It is also related to or classified as piperidines, azaspiro compound, decahydroquinoline alkaloid.
The molecule <smiles>O=C(N1CCC(CC1)N1CCCC1)C1=CC=C(NC2=NC=CC(=N2)C2=CC3=CC=CC=C3S2)C=C1</smiles> is A 1-benzothiophene substituted by a 2-{4-[4-(pyrrolidin-1-yl)piperidine-1-carbonyl]anilino}pyrimidin-4-yl group at position 2. It is an IkappaB kinase (IKK) inhibitor. It has the role of antimalarial. It has the role of NF-kappaB inhibitor. It has the role of EC 2.7.11.10 (IkappaB kinase) inhibitor. It is also related to or classified as benzamides, pyrrolidines, aminopyrimidine, 1-benzothiophenes, N-acylpiperidine, secondary amino compound.
The molecule <smiles>COC1=C(C=C(C=C1)C=CC(=O)NC2=CC=CC=C2C(=O)O)OC</smiles> is 2-[[3-(3,4-dimethoxyphenyl)-1-oxoprop-2-enyl]amino]benzoic acid. Its functional parent is anthranilic acid. It is also related to or classified as secondary carboxamide . It is also related to or classified as cinnamamides, amidobenzoic acid.
The molecule <smiles>CCN(C1=CC=CC=C1)C2=CC(=[N+](C(=N2)C)C)NC</smiles> is N4-ethyl-N6,1,2-trimethyl-N4-phenylpyrimidin-1-ium-4,6-diamine. It is also related to or classified as aromatic amine, tertiary amino compound.
The molecule <smiles>C1=CC(=CC(=C1)F)C=NN=CC2=CC(=CC=C2)F</smiles> is bis(3-fluorobenzylidene)hydrazine. It is also related to or classified as azine . It is also related to or classified as monofluorobenzenes .
The molecule <smiles>CC(C)[C@@]1(C(=O)N(N1C(=O)OC)C(=O)OC)C2=CSC=C2</smiles> is (3S)-4-oxo-3-propan-2-yl-3-(3-thiophenyl)diazetidine-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>C1COCCN1C2=NC(=CS2)C(=O)NNC(=O)C3=CC=CC=C3Cl</smiles> is N'-[(2-chlorophenyl)-oxomethyl]-2-(4-morpholinyl)-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>N1C(C(C2=C1C=CC=C2)=CC=3C=CC(=CC3)N(C)C)=O</smiles> is A member of the class of oxindoles that is 3-methyleneoxindole in which one of the hydrogens of the methylene group has been replaced by a p-(dimethylamino)phenyl group.  SU 4312 is a vascular endothelial growth factor (VEGF) receptor protein tyrosine kinase 1/2 and platelet derived growth factor (PDGF) receptor inhibitor. It also inhibits the neuronal nitric oxide synthase (NOS) and exhibits neuroprotection against NO-mediated neurotoxicity. It has the role of geroprotector. It has the role of antineoplastic agent. It has the role of angiogenesis inhibitor. It has the role of neuroprotective agent. It has the role of vascular endothelial growth factor receptor antagonist. It is also related to or classified as oxindoles, substituted aniline, tertiary amino compound.
The molecule <smiles>COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCC=CC2=O</smiles> is 1-[1-oxo-3-(3,4,5-trimethoxyphenyl)prop-2-enyl]-2,3-dihydropyridin-6-one. Its functional parent is cinnamic acid. It is also related to or classified as olefinic compound.
The molecule <smiles>COC(=O)NN=CC1=CC=C(O1)[N+](=O)[O-]</smiles> is N-[(5-nitro-2-furanyl)methylideneamino]carbamic acid methyl ester. It is also related to or classified as furans, C-nitro compound.
The molecule <smiles>CN([C@@H]1CCCC[C@@H]1N2CCCC2)C(=O)C3=CC(=C(C=C3)Cl)Cl</smiles> is 3,4-dichloro-N-methyl-N-[(1R,2S)-2-(1-pyrrolidinyl)cyclohexyl]benzamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>CCOC(=O)N1CCC(CC1)NCCNC(=O)C2=CC(=CC=C2)F</smiles> is 4-[2-[[(3-fluorophenyl)-oxomethyl]amino]ethylamino]-1-piperidinecarboxylic acid ethyl ester. 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@]12N(C)C3=C(C=C(Cl)C(OC)=C3OC)[C@@]1(O)[C@@H](O)[C@@]13SS[C@@](C)(N(C)C1=O)C(=O)N23</smiles> is an organic heteropentacyclic compound that has formula C18H20ClN3O6S2, produced by the saprophyte fungus Pithomyces chartarum. It is a mycotoxin responsible for the hepatogenous photosensitisation disease facial eczema in ruminants. It has the role of Wnt signalling activator. It has the role of mycotoxin. It is also related to or classified as tertiary alcohol . It is also related to or classified as organic disulfide .  It is also related to or classified as secondary alcohol . It is also related to or classified as organochlorine compound .   It is also related to or classified as diketone . It is also related to or classified as aromatic ether, organic heteropentacyclic compound, cyclic ketone, tertiary amino compound.
The molecule <smiles>C1CCN(CC1)CCOC(=O)C2=CNC3=CC=CC=C32</smiles> is 1H-indole-3-carboxylic acid 2-(1-piperidinyl)ethyl ester. It is also related to or classified as indolyl carboxylic acid.
The molecule <smiles>C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4Cc5[nH]ncc5C[C@]4(C)[C@H]3CC[C@]12C</smiles> is an organic heteropentacyclic compound resulting from the formal condensation of the 3-keto-aldehyde moiety of oxymetholone with hydrazine. Like oxymetholone, it is a synthetic anabolic steroid. It has both anabolic and androgenic properties, and has been used to treat hereditary angioedema and various vascular disorders. It has also been widely abused by professional athletes. It has the role of anabolic agent. It has the role of androgen. Its functional parent is oxymetholone. It is also related to or classified as tertiary alcohol . It is also related to or classified as 17beta-hydroxy steroid . It is also related to or classified as organic heteropentacyclic compound, anabolic androgenic steroid.
The molecule <smiles>CC1=NN=C2N1C3=C(C=C(S3)CCC(=O)N4CCOCC4)C(=NC2)C5=CC=CC=C5Cl</smiles> is LSM-2613. It is also related to or classified as organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)OC)O)O)O)O)O)O)O</smiles> is 5-hydroxy-2-(4-methoxyphenyl)-7-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxymethyl]-2-oxanyl]oxy]-1-benzopyran-4-one. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CN1C(=NN=N1)SC2=NC=NC3=C2C(=CS3)C4=CC5=CC=CC=C5O4</smiles> is 5-(2-benzofuranyl)-4-[(1-methyl-5-tetrazolyl)thio]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>CCOC(=O)N1CCC(CC1)NCCNC(=O)C2=CC=C(C=C2)F</smiles> is 4-[2-[[(4-fluorophenyl)-oxomethyl]amino]ethylamino]-1-piperidinecarboxylic acid ethyl ester. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>C1CCC(CC1)NC(=O)C2(CCCCC2)N(CC3=CC=CS3)C(=O)C4=CC=CC=N4</smiles> is N-[1-[(cyclohexylamino)-oxomethyl]cyclohexyl]-N-(thiophen-2-ylmethyl)-2-pyridinecarboxamide. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>COC(=O)CN1C2=C(C=CC=C2C(F)(F)F)C(=N1)C3=CC=CC=C3</smiles> is 2-[3-phenyl-7-(trifluoromethyl)-1-indazolyl]acetic acid methyl ester. It is also related to or classified as alpha-amino acid ester .
The molecule <smiles>C1=CC(=C(C=C1[N+](=O)[O-])C(=O)NC2=CC=NC=C2)Cl</smiles> is 2-chloro-5-nitro-N-pyridin-4-ylbenzamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>C1CN2CCC1[C@H](C2)NC(=O)C3=CC=C(C=C3)Cl</smiles> is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-chlorobenzamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>CC(C)[C@@]1(C(=O)N(N1C(=O)OC)C(=O)OC)C2=CC=C(C=C2)OC</smiles> is (3S)-3-(4-methoxyphenyl)-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>CC1=CC2=C(S1)C3=C(N2C)C(=O)N(N=C3)CC4=C(C=CC(=C4)F)F</smiles> is 6-[(2,5-difluorophenyl)methyl]-2,4-dimethyl-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>CCOC1=C(C=C(C=C1)CCNC(=O)C2=CC3=C(N2CC4=CC=CC(=C4)C)C=CS3)OCC</smiles> is N-[2-(3,4-diethoxyphenyl)ethyl]-4-[(3-methylphenyl)methyl]-5-thieno[3,2-b]pyrrolecarboxamide. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>CN1C(=NN=N1)SC2=NC=NC3=C2C(=CS3)C4=CC=C(C=C4)C(F)(F)F</smiles> is 4-[(1-methyl-5-tetrazolyl)thio]-5-[4-(trifluoromethyl)phenyl]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>COc1cc2C[C@@H]3[C@H](COC3=O)[C@@H](OC(C)=O)c3cc4OCOc4cc3-c2c(OC)c1OC</smiles> is Steganacin. It is also related to or classified as lactone . It is also related to or classified as lignan .
The molecule <smiles>CCCCCCCCC1=C(CCCCCCCC(O)=O)C1</smiles> is A long-chain, monounsaturated fatty acid composed of 9-octadecenoic acid having a 9,10-cyclopropenyl group. Its functional parent is octadec-9-enoic acid. It is also related to or classified as long-chain fatty acid . It is also related to or classified as cyclopropenyl fatty acid, monounsaturated fatty acid.
The molecule <smiles>COC1=C(C=CC=C1O)[C@H](C2CCN(CC2)CCC3=CC=C(C=C3)F)O</smiles> is 3-[(S)-[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>C1CN(CCC1C(=O)C2=CC=C(C=C2)F)C3=C4C=CSC4=NC=N3</smiles> is (4-fluorophenyl)-[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>CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCC1=CC(=C(C=C1)O)OC</smiles> is N-[(4-hydroxy-3-methoxyphenyl)methyl]eicosa-5,8,11,14-tetraenamide. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>COC(=O)CN1CN(C2(C1=O)CCN(CC2)CC3=CC4=CC=CC=C4C=C3)C5=CC=CC=C5</smiles> is 2-[8-(2-naphthalenylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetic acid methyl ester. It is also related to or classified as alpha-amino acid ester .
The molecule <smiles>[Mg++].CCCCCCCCCCCCCCCCCC([O-])=O.CCCCCCCCCCCCCCCCCC([O-])=O</smiles> is magnesium distearate. It is also related to or classified as organic magnesium salt, magnesium salt.
The molecule <smiles>O=C1C=CC(=O)C2=C1C1C3=C(C=CC=C3)C2C2=C1C=CC=C2</smiles> is A quinone that is 9,10-dihydroanthracene-1,4-dione that is a linked to a benzene ring via 9 and 10 positions. It is an inhibitor of the interaction between calcineurin and its substrate nuclear factor of activated T cells (NFAT). It has the role of EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor. It is also related to or classified as quinone . It is also related to or classified as organic heteropentacyclic compound.
The molecule <smiles>CC(=O)NC1=CC=C(C=C1)C=CC2=NC(=C3C=CC=CC3=O)ON2</smiles> is N-[4-[2-[5-(6-oxo-1-cyclohexa-2,4-dienylidene)-2H-1,2,4-oxadiazol-3-yl]ethenyl]phenyl]acetamide. It is also related to or classified as anilide . It is also related to or classified as acetamides.
The molecule <smiles>COC(=O)C1=C(N(N=C1)C2=CC=C(C=C2)Cl)C=NNC(=S)NC3=CC=CC=C3</smiles> is 5-[[[anilino(sulfanylidene)methyl]hydrazinylidene]methyl]-1-(4-chlorophenyl)-4-pyrazolecarboxylic acid methyl ester. It is also related to or classified as pyrazoles, ring assembly.
The molecule <smiles>BrC1=CC2=C(NC3=C2CC(=O)NC2=CC=CC=C32)C=C1</smiles> is an indolobenzazepine that is paullone in which the hydrogen at position 9 is replaced by a bromo substituent. It is an ATP-competitive inhibitor of cyclin-dependent kinases (CDKs) and glycogen synthase kinase 3beta (GSK3beta). It has the role of geroprotector. It has the role of cardioprotective agent. It has the role of EC 2.7.11.22 (cyclin-dependent kinase) inhibitor. It has the role of EC 2.7.11.26 (tau-protein kinase) inhibitor. Its functional parent is paullone.  It is also related to or classified as lactam . It is also related to or classified as organobromine compound . It is also related to or classified as indolobenzazepine.
The molecule <smiles>CN(C)C(=O)N1N=NN=C1CC1=CC=C(C=C1)C1=CC=CC=C1</smiles> is A member of the class of tetrazoles that is 1H-tetrazole substituted by N,N-dimethylcarbonyl and [biphenyl]-4-ylmethyl groups at positions 1 and 5, respectively. It was developed by Eli Lilly as a potent inhibitor of anandamide re-uptake and fatty acid amide hydrolase, the enzyme responsible for degrading anandamide. It has the role of anxiolytic drug. It has the role of analgesic. It has the role of EC 3.5.1.99 (fatty acid amide hydrolase) inhibitor. It is also related to or classified as tertiary carboxamide . It is also related to or classified as biphenyls, tetrazoles.
The molecule <smiles>C1COCCN1CC(=O)NN=CC2=CC=C(O2)[N+](=O)[O-]</smiles> is 2-(4-morpholinyl)-N-[(5-nitro-2-furanyl)methylideneamino]acetamide. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CC(=NNC(=O)C1CCCC1)C2=CC=C(C=C2)NC(=O)C(F)(F)F</smiles> is N-[1-[4-[(2,2,2-trifluoro-1-oxoethyl)amino]phenyl]ethylideneamino]cyclopentanecarboxamide. It is also related to or classified as anilide . It is also related to or classified as trifluoroacetamide.
The molecule <smiles>CCN(CC)C(=O)C1=CC(=C(C=C1)O)OC</smiles> is phenol substituted at C-2 and C-4 by a methoxy group and an N,N-diethylaminocarbonyl group respectively. A respiratory stimulant drug related to nikethamide, it has now fallen largely into disuse. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>COC(=O)N1C(=O)[C@](N1C(=O)OC)(C2CCCC2)C3=CC=CC=C3</smiles> is (3S)-3-cyclopentyl-4-oxo-3-phenyldiazetidine-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>C1=CC=C2C(=C1)C=CC=C2C3=NN=C(O3)SCC#CCOC(=O)C4=C5C=CNC5=CC=C4</smiles> is 1H-indole-4-carboxylic acid 4-[[5-(1-naphthalenyl)-1,3,4-oxadiazol-2-yl]thio]but-2-ynyl ester. It is also related to or classified as indolyl carboxylic acid.
The molecule <smiles>CN1C(=NN=N1)SC2=NC=NC3=C2C(=CS3)C4=CC=CC=C4</smiles> is 4-[(1-methyl-5-tetrazolyl)thio]-5-phenylthieno[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>COC(=O)CN1C2=CC=CC=C2C(=N1)C3=CC=CC=C3</smiles> is 2-(3-phenyl-1-indazolyl)acetic acid methyl ester. It is also related to or classified as alpha-amino acid ester .
The molecule <smiles>COC1=CC=C(C=C1)C=C(C#N)C#N</smiles> is tyrphostin 1. It has the role of geroprotector. It is also related to or classified as methoxybenzenes.
The molecule <smiles>CN1C(=NN=N1)SC2=NC=NC3=C2C(=CS3)C4=CC(=CC=C4)C(F)(F)F</smiles> is 4-[(1-methyl-5-tetrazolyl)thio]-5-[3-(trifluoromethyl)phenyl]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>CC(C)(C)C1=CC=C(C=C1)C=CC(=O)NC2=CC3=C(C=C2)OCCO3</smiles> is 3-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-propenamide. It is also related to or classified as secondary carboxamide . It is also related to or classified as cinnamamides.
The molecule <smiles>CN1C(=NN=N1)SC2=NC=NC3=C2C(=CS3)C4=CC5=C(C=C4)OCO5</smiles> is 5-(1,3-benzodioxol-5-yl)-4-(1-methyltetrazol-5-yl)sulfanylthieno[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>CN1C(=NN=N1)SC2=NC=NC3=C2C(=CS3)C4=CC=C(C=C4)OC</smiles> is 5-(4-methoxyphenyl)-4-[(1-methyl-5-tetrazolyl)thio]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>CC(=O)OCOC(=O)CN(CC(=O)OCOC(=O)C)C1=CC=CC=C1OCCOC2=CC=CC=C2N(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C</smiles> is 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-2-[2-[2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]phenoxy]ethoxy]anilino]acetic acid acetyloxymethyl ester. It is also related to or classified as alpha-amino acid ester .
The molecule <smiles>CNC1=CC(=NC(=N1)NC)NS(=O)(=O)C2=CC=C(C=C2)N</smiles> is 4-amino-N-[2,6-bis(methylamino)-4-pyrimidinyl]benzenesulfonamide.  It is also related to or classified as sulfonamide . It is also related to or classified as benzenes.
The molecule <smiles>CCC[C@H]1CC2=C(C[C@H](CC3=C1C(=O)OC3=O)CC)C(=O)OC2=O</smiles> is LSM-2963. Its functional parent is tetracarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>CN1C(=NN=N1)SC2=NC=NC3=C2C(=CS3)C4=CC=CC5=C4SC6=CC=CC=C56</smiles> is 5-(4-dibenzothiophenyl)-4-[(1-methyl-5-tetrazolyl)thio]thieno[2,3-d]pyrimidine. It is also related to or classified as thienopyrimidine . It is also related to or classified as dibenzothiophenes.
The molecule <smiles>COC1=CC(=C(C(=C1)F)S(=O)(=O)N2CCCN(CC2)S(=O)(=O)C3=CC=CC(=C3)N)F</smiles> is 3-[[4-(2,6-difluoro-4-methoxyphenyl)sulfonyl-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>COC1=CC=C(C=C1)CC2CCN(CC2)C3=C4C=CSC4=NC=N3</smiles> is 4-[4-[(4-methoxyphenyl)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>CN1C(=NN=N1)SC2=NC=NC3=C2C(=CS3)C4=CC=C(C=C4)[N+](=O)[O-]</smiles> is 4-[(1-methyl-5-tetrazolyl)thio]-5-(4-nitrophenyl)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=CC=C(C=C1)CNC2=NC=NC3=CC=CC=C32</smiles> is A member of the class of quinazolines that is quinazoline which is substituted by a benzylnitrilo group at position 4. It is also related to or classified as benzenes, quinazolines, secondary amino compound.
The molecule <smiles>N[C@@H]1[C@@H](O)[C@H](N)[C@@H](OP(O)(O)=O)[C@H](O)[C@H]1O</smiles> is streptamine 4-phosphate. Its functional parent is streptamine. It is also related to or classified as scyllo-inositol phosphate.
The molecule <smiles>C1=CC(=CC(=C1)F)C(=O)NC2=NC=NN2</smiles> is 3-fluoro-N-(1H-1,2,4-triazol-5-yl)benzamide. 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(=O)[C@@](O)([C@H](C)O)[C@@H](O[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1NC)C=O</smiles> is an amino disaccharide that is a 2-deoxy-2-(methylamino)-alpha-L-glucopyranose ring joined to a L-lyxose with a formyl substituent at position 3. It has the role of metabolite. It is also related to or classified as amino disaccharide.
The molecule <smiles>CCOC(=O)N1CCC(CC1)NCCNC(=O)C2=CC=CC=C2</smiles> is 4-(2-benzamidoethylamino)-1-piperidinecarboxylic acid ethyl ester.  It is also related to or classified as carboxylic acid . It is also related to or classified as piperidines.
The molecule <smiles>C1=CC=C(C=C1)C2=CC=C(C=C2)CNC3=C(N=NC(=N3)C4=CC=CC=N4)C5=CC=CC=C5</smiles> is A member of the class of 1,2,4-triazines in which the triazine ring is substituted at positions 3, 5, and 6 by pyridin-2-yl, ([biphenyl]-4-ylmethyl)amin, and methyl groups, respectively. It is an activator of the hypoxia inducible factor (HIF) pathway. It has the role of hypoxia-inducible factor pathway activator. It is also related to or classified as biphenyls, pyridines, 1,2,4-triazines, secondary amino compound.
The molecule <smiles>CC(=O)NC1=CC=C(C=C1)C=NNC(=O)CC2CCCCC2</smiles> is N-[(4-acetamidophenyl)methylideneamino]-2-cyclohexylacetamide. It is also related to or classified as anilide . It is also related to or classified as acetamides.
The molecule <smiles>COC1=CC=C(C=C1)C(=O)C2CCN(CC2)C3=C4C=CSC4=NC=N3</smiles> is (4-methoxyphenyl)-[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>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)CN(C)C)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)F</smiles> is 1-[(3S,9R,10R)-12-[(2S)-1-(dimethylamino)propan-2-yl]-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-16-yl]-3-phenylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.