sentence1 string | sentence2 string | labels int64 |
|---|---|---|
Volemitol | C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)C(=O)C(=O)O | 0 |
3'-O-Methylbatatasin III | C1=CC=C(C=C1)C(C#N)N | 0 |
Tylophorine is an organonitrogen heterocyclic compound and an organic heteropentacyclic compound. | CCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]([C@@H]4[C@@]3(CCC(=O)C4)C)C)C | 0 |
Trinexapac-ethyl is an ethyl ester resulting from the formal condensation of the carboxy group of trinexapac with ethanol. It has a role as a xenobiotic, an environmental contaminant, a plant growth regulator, an agrochemical, a pro-agent and a gibberellin biosynthesis inhibitor. It is a member of cyclohexanones, a beta-hydroxy ketone, an enol, an ethyl ester and a member of cyclopropanes. It is functionally related to a trinexapac. | CCC(C1=CC=CC=C1)(C(=O)N)C(=O)N | 0 |
5alpha-Pregnane-3,20-dione | C[C@@H]1C[C@@H]2[C@H]3[C@](CCC[C@@]3([C@]1(CCC4=COC=C4)O)C)(C(=O)O2)C | 0 |
3-Phenylpropylazanium | CN1C(S(=O)(=O)CCC1=O)C2=CC=C(C=C2)Cl | 0 |
4-Ethyl-o-xylene is a member of toluenes. | C1C(O1)COC2=CC(=CC=C2)OCC3CO3 | 0 |
(Ac)2-L-Lys-D-Ala-D-Ala is a peptide. | C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@@H]([C@@H]2O)O)CCC4=C3C=CC(=C4)O | 0 |
4-Hydroxyphenylacetylglycine | CC(C(C1=C(C=CC(=C1)OC)OC)O)N | 0 |
2-(1-piperazinyl)quinoline is a member of pyridines and a member of piperazines. | C1=C(C(=O)NC(=O)N1)Cl | 0 |
Benzo[c]phenanthren-2-ol | C1=CC=C2C(=C1)C=CC3=C2C4=C(C=C3)C=CC(=C4)O | 1 |
Lazabemide hydrochloride is a pyridinecarboxamide. | CCC1(C(=O)NC(=O)NC1=O)C2=CC=CC=C2 | 0 |
(+)-Butaclamol | CC(=CC[C@H](CC1=C2C(=C(C=C1O)O)C(=O)C[C@H](O2)C3=C(C=C(C=C3)O)O)C(=C)C)C | 0 |
Piptanthine is an alkaloid. | C1CCN[C@@H](C1)[C@@]23C[C@H](C[C@@H]4[C@@H]2NCCC4)[C@H]5CCCCN5C3 | 1 |
Bendazac | C1=CC=C(C=C1)CN2C3=CC=CC=C3C(=N2)OCC(=O)O | 1 |
Benzyl sulfate | C1=CC(=C(C=C1C(=O)O)Cl)Cl | 0 |
Mecillinam is a penicillin in which the 6beta substituent is [(azepan-1-yl)methylidene]amino; an extended-spectrum penicillin antibiotic that binds specifically to penicillin binding protein 2 (PBP2), and is only considered to be active against Gram-negative bacteria. It has a role as an antibacterial drug and an antiinfective agent. | CC1=C(N=C(O1)C2=CC=CC=C2)CCOC3=CC=C(C=C3)C[C@@H](C(=O)O)N/C(=C\C(=O)C4=CC=CC=C4)/C | 0 |
Deacetoxyvindoline | CC[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)SCCNC(=O)C | 0 |
Marimastat | CO[C@H]1C[C@H]2[C@]3(CCN2[C@H](C4=CC5=C(C=C43)OCO5)O)C=C1 | 0 |
Nookatone | C1=CC=C(C=C1)C(=O)C(=O)O | 0 |
Phenylglucuronide | C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CCCCN)N | 0 |
1,3,9-Trimethyluric acid | CN1C2=C(C(=O)N(C(=O)N2C)C)NC1=O | 1 |
Palustrine is a lactam and an azamacrocycle. | C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC=C(C=C3)O)O | 0 |
Roxatidine acetate | COC1=CC=C(C=C1)C(=C(Cl)Cl)C2=CC=C(C=C2)OC | 0 |
7-aminocholesterol is a 3beta-sterol that is cholesterol substituted at position 7 by an amino group. It has a role as an antibacterial agent. It is a cholestanoid, a 3beta-sterol, a primary amino compound and a 3beta-hydroxy-Delta(5)-steroid. It is functionally related to a cholesterol. | C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O)C)[C@@H](CCC(C)C)O | 0 |
D-glucopyranuronic acid is a D-glucuronic acid in cyclic pyranose form. It has a role as an algal metabolite. It is a conjugate acid of a D-glucopyranuronate. It is an enantiomer of a L-glucopyranuronic acid. | C([C@H]([C@H]([C@@H]([C@H](C=O)NC(=O)N)O)O)O)O | 0 |
Stepronin | OP1(=O)OP(=O)(OP(=O)(O1)O)O | 0 |
N,N-Bis(2-hydroxyethyl)-2-aminoethanesulfonic acid | C1CC1(N)P(=O)(O)[O-] | 0 |
3-Chloro-4-methoxyaniline is an aromatic ether and a substituted aniline. | CCCCCC1C(CCC1=O)CC(=O)O | 0 |
3-(indol-3-yl)lactic acid is a hydroxy monocarboxylic acid that is lactic acid substituted by a 1H-indol-3-yl group at position 3. It is a metabolite of tryptophan. It has a role as a human metabolite. It is an indol-3-yl carboxylic acid and a hydroxy monocarboxylic acid. It is functionally related to a rac-lactic acid. It is a conjugate acid of a 3-(indol-3-yl)lactate. | C1=CC=C(C(=C1)C(=O)N)N | 0 |
1,1,1-trichloro-2,2-diphenylethane is an organochlorine compound. It derives from a hydride of a diphenylmethane. | C1CC2=CC(=O)CCC2CC1C3=CC=C(C=C3)O | 0 |
D-ribulose 1,5-bisphosphate is a ribulose phosphate that is D-ribulose attached to phosphate groups at positions 1 and 5. It is an intermediate in photosynthesis. It has a role as an Escherichia coli metabolite and a plant metabolite. It is functionally related to a D-ribulose. It is a conjugate acid of a D-ribulose 1,5-bisphosphate(4-). | C([C@H]([C@H](C(=O)COP(=O)(O)O)O)O)OP(=O)(O)O | 1 |
N-Acetylaminooctanoic acid is a N-acyl-amino acid. | C(C1=C(C(=C(C(=C1F)F)F)F)F)O | 0 |
N-Nitrosoguvacoline is a citraconoyl group. | C1=C(OC(=C1)C(=O)O)CO | 0 |
Selenohomocystine is a diselenide resulting from the dehydrogenation reaction between two units of 2-amino-4-selanylbutanoic acid. It has a role as a bacterial metabolite, an antibacterial agent and a marine metabolite. It is a diselenide and a selenoamino acid. | CN1C2=C(C(=O)N(C1=O)C)N=CN=N2 | 0 |
Tarennoside | C1=CC(=CC=C1C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@H](CCCN=C(N)N)N)O | 0 |
1-[2-[(4-chlorophenyl)-phenylmethoxy]ethyl]piperidine is a diarylmethane. | C1CCN(CC1)CCOC(C2=CC=CC=C2)C3=CC=C(C=C3)Cl | 1 |
Ac-D-Phe-His-D-Pro is a tripeptide comprising N(2)-acetyl-D-phenylalanine, L-histidine and D-proline residues coupled in sequence. | C[C@@]12CCC[C@@]3(C1CCC45C3CCC(C4)C(=C)[C@@H]5O)C6N(C2)CCO6 | 0 |
Beta-D-Glcp-(1->6)-beta-D-Glcp is a glycosylglucose in which two beta-D-glucose residues are linked (1->6). It has a role as an epitope. | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C3CCC(=O)C4 | 0 |
17beta-hydroxy-5alpha-androstan-3-one is a 17beta-hydroxy steroid that is testosterone in which the 4,5 double bond has been reduced to a single bond with alpha-configuration at position 5. It has a role as an androgen, a human metabolite, a Daphnia magna metabolite and a mouse metabolite. It is a 17beta-hydroxy steroid, a 17beta-hydroxyandrostan-3-one and a 3-oxo-5alpha-steroid. It derives from a hydride of a 5alpha-androstane. | CCC1=C2CN3C(=CC(=C(C3=O)CO)[C@@](CC)(C(=O)[O-])O)C2=NC4=C1C=C(C=C4)OC(=O)N5CCC(CC5)N6CCCCC6 | 0 |
5-Iodo-2-(oxaloamino)benzoic acid | COC1=CC=CC2=C1OC(=O)C(=C2)C(=O)O | 0 |
(2S,3S,4S,5R)-6-[4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid | COC1=C(C=CC(=C1)[C@@H]2[C@H](OC3=C(O2)C=CC(=C3)[C@@H]4CC(=O)C5=C(C=C(C=C5O4)O)O)CO)O | 0 |
Isovelleral | C[C@H]1[C@@H](OC2=C([C@H]1O)C3=C(C(=CC(=O)O3)C4=CC=CC=C4)C5=C2C=CC(O5)(C)C)C | 0 |
Flavoglaucin | C1=CC=C(C(=C1)CSC(=N)N)Cl | 0 |
8-(trifluoromethyl)-1H-quinolin-4-one is a member of quinolines. | CC(=C)C1CCC(CC1)(C)O | 0 |
(2R)-2,5,8-Trimethyl-2-(4,8,12-trimethyltridecyl)chroman-6-ol is a tocopherol. | C[C@@H]1C[C@]([C@@H]([C@H]2[C@]1([C@@H]3C=C(C(=O)[C@]3(CC(=C2)CO)O)C)O)O)(C(=C)C)O | 0 |
Guaiazulene | CCCCOC1=CC=C(C=C1)OCCCN2CCOCC2 | 0 |
alpha-D-rhamnopyranose | CC1C(C(CC(O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)N)O | 0 |
Terephthalic acid | CCC1(C(=O)NC(=O)NC1=O)CC | 0 |
1-(2-Naphthalenyl)-2-propen-1-one | CCCCOC(=O)CCCCCCCCC(=O)OCCCC | 0 |
alpha-Ribazole-5'-phosphate | CCCC[C@@H]1CC(=O)[C@]2([C@@H](O1)O[C@@H]3[C@H]([C@@H]([C@@H]([C@@H]([C@H]3O2)NC)O)NC)O)O | 0 |
N'3-(3,4,5-trimethoxybenzylidene)pyridine-3-carbohydrazide is a pyridinecarboxamide. It is functionally related to a nicotinamide. | CC1=C(C(=O)C2=C(O1)C=C(C=C2)OC)C3=CC=CC=C3 | 0 |
(1S,9R,10S)-7,15-Diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4-dien-6-one | C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)CCC4=CC(=O)C=C[C@]34C)O | 0 |
2,3,6-Trichlorobenzoic acid | C1=CC=C(C=C1)N=NC2=CC=C(C=C2)S(=O)(=O)O | 0 |
UDP-D-apiose | C1[C@@]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)O)(CO)O | 1 |
1-Chloro-3-nitrobenzene | CC1=CC(=C(N1C2=CC=C(C=C2)Cl)C)CC(=O)O | 0 |
2-Hydroxy-6-tridecylbenzoic acid is a hydroxybenzoic acid. It is functionally related to a salicylic acid. | CCOC(=O)CSCCC1NC(CS1)C(=O)O | 0 |
(R)-Athanagrandione is an aromatic ketone. | CC(CCC=C(C)C)CC(=O)OC | 0 |
1,2,3,4,5,6-Hexabromocyclohexane | C1=CC=C(C(=C1)C=O)O | 0 |
1,2-dihydroxy-3,4-epoxy-1,2,3,4-tetrahydronaphthalene is a member of tetralins and an epoxide. It has a role as a mouse metabolite. | CCCCCCCCCCCCCCCCS(=O)(=O)F | 0 |
4-Methylumbelliferyl-alpha-D-glucopyranoside is a member of coumarins and a glycoside. | CC1=CC(=O)OC2=C1C=CC(=C2)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O | 1 |
N,N-Dimethylaniline N-oxide | C[N+](C)(C1=CC=CC=C1)[O-] | 1 |
Chlorpropham | CC1=CC=C(C=C1)S(=O)(=O)N | 0 |
2-Hydroxyacetophenone | C1=CC(=CC=C1CC(=O)O)O | 0 |
Piroheptine | CC1(NC(CS1)C(=O)O)C | 0 |
5-Sulfoisophthalic acid | COC(=O)C1=C(C=C(C=C1O)O)O | 0 |
4H-Dibenzo(de,g)quinolin-3-ol, 5,6,6a,7-tetrahydro-1,2-dimethoxy-, (R)- | C[C@]12CC[C@H]3[C@H]([C@@H]1CC(=O)C2)CC=C4[C@@]3(CC[C@@H](C4)O)C | 0 |
Amoxicilloic acid is a thiazolidinemonocarboxylic acid obtained via hydrolysis of the beta-lactam ring of amoxicillin. It has a role as an allergen. It is a conjugate acid of an amoxicilloate. | C[C@@H]1CC[C@H]2[C@H]([C@H](O[C@H]3[C@@]24[C@H]1CC[C@](O3)(OO4)C)OC)C | 0 |
Atropine sulfate | CC1CC(NCCNC(CC(NCCN1)(C)C)C)(C)C | 0 |
Anserinone A | C1=CC(=CC=C1C2=C(C(=C(C=C2)Cl)Cl)Cl)Cl | 0 |
S-nitrosoglutathione | C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C | 0 |
Cynometrine is a member of imidazoles. | C[C@H](CCC=C(C)C)[C@H]1CC=C2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C | 0 |
Nepafenac is a monocarboxylic acid amide that is amfenac in which the carboxylic acid group has been converted into the corresponding carboxamide. It is a prodrug for amfenac, used in eye drops to treat pain and inflammation following cataract surgery. It has a role as a prodrug, a cyclooxygenase 2 inhibitor, a cyclooxygenase 1 inhibitor, a non-steroidal anti-inflammatory drug and a non-narcotic analgesic. | C1CCCCCCCC(=O)OCCCCCCC1 | 0 |
Menadione sulfonic acid is an organosulfonic acid obtained by formal hydrosulfonation across the 2 and 3 positions of menadione. It is functionally related to a menadione. It is a conjugate acid of a menadione sulfonate. | CCCCNC1=NC=NC2=C1C=NN2 | 0 |
Clopidol is a chloropyridine. | C1=CC(=C(C=C1O)O)CC(C(=O)O)N | 0 |
Piperazinomycin | CC(C)C[C@H]1C(=O)N2[C@@H](C[C@@]3([C@H]2N(C4=CC=CC=C43)C(=O)C)C(C)(C)C=C)C(=O)N1 | 0 |
4-Hydroxy-alprenolol is a member of phenols and an aromatic ether. | CCCCCCCC(=O)CCC1=CC(=C(C=C1)O)OC | 0 |
7-Aminocephalosporanic acid | CC1=C2[C@H]([C@](C=C2C(=O)[C@](C13CC3)(C)O)(C)CO)O | 0 |
Acetamidoeugenol is a member of methoxybenzenes. | CN1C2=C(CCNCC2)C3=CC=CC=C31 | 0 |
Benzylphosphonic acid is a member of benzenes. | C(C(C(=O)O)F)NC(=O)N | 0 |
Tebuthiuron | C1=CC=C(C(=C1)C=O)NC=O | 0 |
1,6-Dihydroxy-4-methylcyclohexa-2,4-diene-1-carboxylic acid | CC1=C(C(=O)C(CC1)C(C)C)O | 0 |
Chlorfenac | CCOC(=O)NC1=C[N+](=NO1)N2CCOCC2 | 0 |
2,5,8-Trimethyl-1-Naphthol is a member of naphthols. | C(CC(CBr)(C#N)Br)C#N | 0 |
Hexadecyl acetate | C1CSC(=NC#N)N1CC2=CN=C(C=C2)Cl | 0 |
2-(2-Oxolanylmethyl)benzo[de]isoquinoline-1,3-dione | C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=CC=CC=C3 | 0 |
Aloe emodin anthrone | CC(C(=O)O)NC(=O)C(CC1=CNC2=CC=CC=C21)N | 0 |
N-Desmethyldiphenhydramine is a diarylmethane. | CC(=O)NNCCC1=CC=CC=C1 | 0 |
alpha-Glutamyltyrosine | C1=CC=NC(=C1)C2=NC(=CC=C2)C3=CC=CC=N3 | 0 |
1-(2,5-Dichloro-3-thienyl)ethan-1-one is an aromatic ketone. | CC(=O)OC1=CC=CC=C1C(=O)O | 0 |
Deoxybrevianamide E is a cyclic dipeptide that is brevianamide F (cyclo-L-Trp-L-Pro) substituted at position 2 on the indole ring by a 1,1-dimethylallyl group. It is a dipeptide, a member of indoles, a pyrrolopyrazine and an indole alkaloid. It is functionally related to a brevianamide F. | C(C[C@@H](C(=O)O)N)CN=C(N)N.C(CC(=O)O)[C@@H](C(=O)O)N | 0 |
3,4,5-Trimethylphenyl methylcarbamate | CC1=CC(=CC(=C1C)C)OC(=O)NC | 1 |
M-Chlorobenzamide is an organohalogen compound and a carbonyl compound. | CC1=CC(=O)CC(C1=O)(C)C | 0 |
Estradiol 17beta-cyclopentylpropionate is a steroid ester. | C[C@H]1[C@@H]2CN3C=CC4=C5C=C(C(=CC5=NC4=C3C[C@@H]2C(=CO1)C(=O)OC)OC)OC | 0 |
Quinaglute is a cinchona alkaloid. | C1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O | 0 |
Zinc gluconate is a L-alpha-D-Hepp-(1->7)-L-alpha-D-Hepp-(1->3)-L-alpha-D-Hepp-(1->5)-alpha-Kdo. | COC1=CC(=CC(=C1O)OC)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C(=C4)OC)O)OC | 0 |
Tephrosin is a member of the class of rotenones that is 13,13a-dihydro-3H-chromeno[3,4-b]pyrano[2,3-h]chromen-7(7aH)-one substituted with geminal methyl groups at position 3, hydroxy group at position 7a and methoxy groups at positions 9 and 10 (the 7aR,13aR stereoisomer). It is isolated from the leaves and twigs of Antheroporum pierrei and exhibits antineoplastic and pesticidal activities. It has a role as a pesticide, an antineoplastic agent and a metabolite. It is an organic heteropentacyclic compound, an aromatic ether, a cyclic ketone and a member of rotenones. | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CCC4=CC(=O)C(=C[C@]34C)O | 0 |
(20S)-17,20-dihydroxypregn-4-en-3-one is the (20S)-stereoisomer of 17,20-dihydroxypregn-4-en-3-one. It has a role as a mouse metabolite. | C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)O)O)O)O)O)O)O)O | 0 |
Mitomycin A is a member of the family of mitomycins that exhibits antibiotic and antitumour properties as well as a high level of toxicity. It has a role as a toxin, an antimicrobial agent, an antineoplastic agent and an alkylating agent. It is a mitomycin and an ether. It is a conjugate acid of a mitomycin A(1-). | CC(C)C1=C2[C@H]([C@@H]3[C@H]4[C@]([C@H]([C@H]5[C@@H]([C@@]4(C2=CC(=O)O1)C)O5)O)(C(=O)O3)C)O | 0 |
4-nitrophenyl-beta-D-galactoside is a beta-D-galactopyranoside having a 4-nitrophenyl substituent at the anomeric position. It has a role as an affinity label. It is a beta-D-galactoside and a monosaccharide derivative. | C1=CC2=C(C=CC(=C2)Br)C=C1O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O | 0 |
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