sentence1 string | sentence2 string | labels int64 |
|---|---|---|
2,6-dichloroisonicotinic acid is a member of the class of pyridines that is isonicotinic acid which is substituted by chlorine at positions 2 and 6. It has a role as an EC 1.11.1.11 (L-ascorbate peroxidase) inhibitor. It is an organochlorine compound, a monocarboxylic acid and a member of pyridines. | CC1=C(C=CC=[N+]1CC2=CN=C(N=C2N)C)CCO | 0 |
Bornane-2,3-dione is a bornane monoterpenoid that is bicyclo[2.2.1]heptane substituted by methyl groups at positions 1, 7 and 7 and oxo groups at positions 2 and 3. It is a bornane monoterpenoid and a carbobicyclic compound. | CC1(C2CCC1(C(=O)C2=O)C)C | 1 |
3-Hydroxy-alpha-methyl-DL-tyrosine is a monocarboxylic acid and a member of benzenes. | CC1=C(SCCO1)C(=O)NC2=CC=CC=C2 | 0 |
Cobalt(2+) sulfate heptahydrate is a hydrate that is the heptahydrate form of cobalt(2+) sulfate. It has a role as a carcinogenic agent and a genotoxin. It contains a cobalt(2+) sulfate. | CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC2=CC=CC=N2 | 0 |
Chromone is the simplest member of the class of chromones that is 4H-chromene with an oxo group at position 4. It is a member of chromones and an enone. | CC1=CC2=CC=CC=C2NC1=O | 0 |
Mephobarbital | CC(CCC(=O)O)NC1=C2C(=CC(=C1)OC)C=CC=N2 | 0 |
Butylate | CC(C)NC1=NC(=NC(=N1)NCCCOC)SC | 0 |
Captafol | C1C=CCC2C1C(=O)N(C2=O)SC(C(Cl)Cl)(Cl)Cl | 1 |
17-Methyl-5alpha-androstane-11beta,17beta-diol is an androstanoid. | CC1=CC=C(C=C1)S(=O)(=O)NCC(=O)N[C@@H](CC2=CC(=CC=C2)C(=N)N)C(=O)OC | 0 |
Furconazole-cis is a dichlorobenzene, a conazole fungicide and a triazole fungicide. | CC(=O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CCC(=O)C4)C)O)C | 0 |
Podophyllotoxone | CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@H]34)C | 0 |
N,N-Dimethyl-5-methoxytryptamine | CC1=NN=C(C(=O)N1N)C2=CC=CC=C2 | 0 |
Prednisolone phosphate | CO[C@@H]1[C@@H]([C@H]([C@H](O1)[C@@H](CO)O)O)O | 0 |
4-Fluoro-3-phenoxybenzoic acid | C1=CC=C(C=C1)OC2=C(C=CC(=C2)C(=O)O)F | 1 |
Gastrodin is a glycoside. | C1=CC(=CC=C1CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O | 1 |
N-[1,2-dimethoxy-10-(methylthio)-9-oxo-3-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide is a glycoside. | C1=C(C(=O)NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)F | 0 |
1-Phenylicosane-1,3-dione | CCOC(=O)C1=CC=C(C=C1)C(C)(C)C | 0 |
5-nitro-o-toluidine is a C-nitro compound in which the nitro compound is meta to the amino group and para to the methyl group of o-toluidine. It is functionally related to an o-toluidine. | CC1NC(C(S1)(C)C)C(=O)O | 0 |
17alpha-Ethylestradiol 3-methyl ether | [C@H]1([C@H](C([C@H]([C@@H](C1O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O | 0 |
4-Ethylresorcinol is a member of resorcinols. | C1=CC2=C(C=CC(=C2)C(=O)O)C=C1C(=O)O | 0 |
Ipolamiide | C[C@@]1(CC[C@]2([C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O | 1 |
Pglu-glu-pro-amide is an oligopeptide. | CC1=C2C[C@@H]3[C@]([C@@H]2[C@@H]4[C@@H]([C@H](C1)OC(=O)C)C(=C)C(=O)O4)(O3)C | 0 |
4-Methyl-1-phenyl-2-pentanol | C1=C(C=C(C(=C1O)[N+](=O)[O-])O)O | 0 |
3-(2-Methoxyphenyl)propanoic acid | CC(=O)OCC[N+](C)(C)C.[Br-] | 0 |
Cefaloglycin is a cephalosporin antibiotic containing at the 7beta-position of the cephem skeleton an (R)-amino(phenyl)acetamido group. It has a role as an antimicrobial agent. It is a cephalosporin and a beta-lactam antibiotic allergen. | CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)SC1)C(=O)O | 1 |
Conchosin A | COC1=C(C=CC(=C1)[C@@H]2[C@H](OC3=C(O2)C=C(C=C3)[C@@H]4[C@H](C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O | 0 |
Peperinic acid is a member of benzofurans. | CC1CCC2=C(C(=O)OC2(C1)O)C | 1 |
Octacosanoic acid | C1=CC(=C(C=C1Cl)Cl)OCC(=O)O | 0 |
(4R)-4-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-7,11-dioxo-2,3,5,6,8,9,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid | C[C@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O | 0 |
2-[4-[(3R,5R,10R,12S,13R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentylamino]acetic acid | CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)NCCCC[C@@H](C(=O)O)N | 0 |
Cis-p-Menthane-1,7,8-triol is a p-menthane monoterpenoid. | CCCCCCCCCCCCCCCC(=O)OCCCC | 0 |
1-myristoyl-2-palmitoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 30:0 in which the phosphatidyl acyl groups at positions 1 and 2 are myristoyl (tetradecanoyl) and palmitoyl (hexadecanoyl) respectively. It has a role as a mouse metabolite. It is a phosphatidylcholine 30:0, a tetradecanoate ester and a 1-acyl-2-hexadecanoyl-sn-glycero-3-phosphocholine. | CC(=O)O[C@@H]1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O | 0 |
p-Glucosyloxymandelonitrile | C1=C([C@@H]([C@H]([C@H]([C@@H]1Cl)Cl)Cl)Cl)Cl | 0 |
Methyl alpha-D-mannopyranoside | CO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O | 1 |
Quinomethionate is a dithioloquinoxaline that results from the formal condensation of 6-methylquinoxaline-2,3-dithiol with phosgene. It has been used as a fungicide and acaricide for the control of mites and powdery mildew on citrus, vegetables, and walnuts, but is not approved for use in the EU. It has a role as an agrochemical. It is a quinoxaline acaricide, a quinoxaline antifungal agent and a dithioloquinoxaline. | CCCCCCCCCC1OCC(O1)C | 0 |
Proxibarbal | C1(C(C(C2C(C1O)O2)O)O)O | 0 |
3-Methyl-6-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine | CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CCCCC3 | 0 |
2-Acetamido-5-guanidinopentanoic acid | CCCC(=O)C1=CC(=C(C=C1O)O)O | 0 |
11-O-Demethylpradimicinone II | COC(=O)C(=C)[C@@H]1[C@H](C[C@@]2(COC(=O)C(=C)[C@@H]2[C@H]1O)C=C)OC(=O)C(=C)CO | 0 |
(+)-epitaxifolin is a taxifolin that has (2S,3R)-configuration. It has a role as a metabolite. It is a conjugate acid of a (+)-epitaxifolin(1-). It is an enantiomer of a (-)-epitaxifolin. | CC(C)[C@@H]1C2=C[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 | 0 |
Hydrocotarnine | CN1C(=CN=C1COC(=O)N)[N+](=O)[O-] | 0 |
2-Hydroxylaminobenzoic acid | C1=CC=C(C(=C1)C(=O)O)NO | 1 |
2-methoxy-17beta-estradiol is a 17beta-hydroxy steroid, being 17beta-estradiol methoxylated at C-2. It has a role as an antineoplastic agent, an antimitotic, a metabolite, a human metabolite, a mouse metabolite and an angiogenesis modulating agent. It is a 17beta-hydroxy steroid and a 3-hydroxy steroid. It is functionally related to a 17beta-estradiol. | C1[C@H](OC2=C(C1=O)C=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC(=C(C=C4)O)O | 0 |
3-(1H-indol-3-yl)-2-(methylamino)propanoic acid is an alpha-amino acid. | CNC(CC1=CNC2=CC=CC=C21)C(=O)O | 1 |
11beta-Hydroxy-6alpha,11-dimethylpregn-4-ene-3,20-dione is a corticosteroid hormone. | C[C@H]1C[C@H]2[C@@H]3CC[C@@H]([C@]3(C[C@]([C@@H]2[C@@]4(C1=CC(=O)CC4)C)(C)O)C)C(=O)C | 1 |
Phenelzine sulfate is an organic molecular entity. | CC1=CC(=O)C2=C(N1)C=CC(=C2)F | 0 |
Cycleanine | C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(C(=O)C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C | 0 |
2-Methylquinoxaline | C1=CC=C(C(=C1)C(=O)O)I=O | 0 |
Acutilol A | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CCC4=CC(=O)C(=C[C@]34C)O | 0 |
N-acetyl-beta-D-galactosamine 4-sulfate is a galactosamine sulfate that is N-acetyl-beta-D-galactosamine in which the hydroxy group at position 4 has been converted into its sulfate derivative. It is functionally related to a N-acetyl-beta-D-galactosamine. | CC([C@]12CC(=C3[C@@]4([C@H]1N(CC4)CC=C2)C5=CC=CC=C5N3)C(=O)OC)O | 0 |
Bioresmethrin is a resmethrin and a member of furans. It has a role as a pyrethroid ester insecticide. | C[C@H]1C2=NC(=C(O2)C)C(=O)NCC3=NC(=CS3)C(=O)N[C@@H](C4=NC(=CS4)C(=O)N1)C(C)C | 0 |
Teleocidin B4 | CC(=O)[C@]1(CC([C@@H]2[C@@]1(CC[C@H]3[C@H]2C=C(C4=CC(=O)C5CC5[C@]34C)Cl)C)O)OC(=O)C | 0 |
N-Propylnorapomorphine | C[C@]12CCC(=C3C=CC=C3)C[C@@H]1CC[C@@H]4[C@@H]2CC[C@]5([C@H]4CC[C@]5(C)O)C | 0 |
Cephapirin is a cephalosporin with acetoxymethyl and 2(pyridin-4-ylsulfanyl)acetamido substituents at positions 3 and 7, respectively, of the cephem skeleton. It is used (as its sodium salt) as an antibiotic, being effective against gram-negative and gram-positive organisms. It has a role as an antibacterial drug. It is a conjugate acid of a cephapirin(1-). | CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CSC3=CC=NC=C3)SC1)C(=O)O | 1 |
Isodeoxycholic acid | CN(CC[C@@]1(CCC(=O)C=C1)C2=CC(=C(C=C2)OC)OC)C(=O)OC | 0 |
Prunasin is a beta-D-glucoside, a cyanogenic glycoside, a nitrile and a monosaccharide derivative. It is functionally related to a mandelonitrile. | CN1CCC2=CC[C@@H]3[C@H]([C@@H]21)C4=CC(=C(C(=C4C(=O)O3)OC)OC)OC | 0 |
Camptosar | CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C | 0 |
Rodiasine is an isoquinoline alkaloid fundamental parent and a bisbenzylisoquinoline alkaloid. | C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)OP(=O)(O)O)O | 0 |
4alpha-Methylfecosterol is an ergostanoid. | CCC(=O)O[C@@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2C[C@@H](C4=CC(=O)C=C[C@]34C)C)O)C)C(=O)COC(=O)C | 0 |
Megestrol Acetate | C([C@H]([C@@H](C(=O)COP(=O)(O)O)O)O)OP(=O)(O)O | 0 |
S-(2,4-dinitrophenyl)glutathione | CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=C3C(=C(C=C4)OC)O)OC)OC | 0 |
Phorbol 13-butanoate is a phorbol ester, a butyrate ester and a tertiary alpha-hydroxy ketone. | CCCC(=O)O[C@@]12[C@@H](C1(C)C)[C@@H]3C=C(C[C@]4([C@H]([C@]3([C@@H]([C@H]2O)C)O)C=C(C4=O)C)O)CO | 1 |
5-bromo-2'-deoxyuridine is a pyrimidine 2'-deoxyribonucleoside compound having 5-bromouracil as the nucleobase. It has a role as an antineoplastic agent and an antimetabolite. | CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@@H]3[C@H]2C=CC4=CC(=O)CC[C@@]34C)C | 0 |
Xylopinine | CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C=C4[C@@]3(CC[C@@H](C4)O)C)C | 0 |
4-Acetoxy-2-hexyltetrahydrofuran is a member of oxolanes. | C1C(C(=O)NC(=O)N1)F | 0 |
Florfenicol | C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)C | 0 |
Darunavir | CC1=C2CC[C@H]3[C@H]([C@@H]2CC1)CCC4=CC(=O)CC[C@]34C | 0 |
Barnidipine is a dihydropyridine. | COC1=C(C=C(C=C1O)C(=O)O[C@@H]2CC3=C(C=C(C=C3O[C@@H]2C4=CC(=C(C(=C4)O)O)O)O)O)O | 0 |
CDP-4-dehydro-3,6-dideoxy-alpha-D-glucose | C[C@@H]1C(=O)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(=NC3=O)N)O)O)O | 1 |
Acetylsalicylsalicylic acid | CC(CC1=CC(=CC=C1)C(F)(F)F)N | 0 |
Cherylline is a member of isoquinolines. | CC[C@H]1CN2CCC1C[C@@H]2[C@H](C3=C4C=C(C=CC4=NC=C3)OC)O | 0 |
Dehydroascorbic acid is a tetrahydrofuranone. It has a role as a mouse metabolite. It is functionally related to an ascorbic acid. It is a conjugate acid of a dehydroascorbide(1-). | CN(C)C1=NC(=NC(=N1)N(C)C)N(C)C | 0 |
Vomicine | CN1CC[C@]23[C@@H]4[C@H]5[C@@H](CC2=O)C(=CCO[C@H]5CC(=O)N4C6=C3C=CC=C6O)C1 | 1 |
p-CYMENE | CCCCCCCCC1C(O1)CCCCCCCC(=O)O | 0 |
Adenosine-5'-diphosphate | C[C@]12CCC3C(C1CC[C@@H]2O)CCC4=C3C=CC(=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O | 0 |
Dalpanin | COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)OC | 0 |
2-formylphenylformamide is a member of benzaldehydes. | CC(C)CC(C(=O)O)NC(=O)C(C)N | 0 |
Psicofuranine | C1C[C@H](N(C1)C(=O)CN)C(=O)N[C@@H](CO)C(=O)O | 0 |
4-Dodecylphenol | C1=CC=C2C(=C1)C(=CN2)CC3=CNC4=CC=CC=C43 | 0 |
Leucyl-leucyl-tyrosine | C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C | 0 |
Chrysobactin | CC1=C2C(=CC=C1)N[C@@](C2=O)(C)[C@]3(C(=O)C4=C(C=CC=C4N3)C)C | 0 |
Triacontane is a straight-chain alkane with 30 carbon atoms. It has a role as an animal metabolite. | C1=CC(=O)OC2=C(C3=C(C=CO3)C=C21)O | 0 |
Pteroside Z is a glycoside. | CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC=C4C(=C)OC(=O)C)C)C | 0 |
(-)-epigallocatechin 3-gallate is a gallate ester obtained by the formal condensation of gallic acid with the (3R)-hydroxy group of (-)-epigallocatechin. It has a role as an antineoplastic agent, an antioxidant, a Hsp90 inhibitor, a neuroprotective agent, a plant metabolite, a geroprotector and an apoptosis inducer. It is a gallate ester, a polyphenol and a member of flavans. It is functionally related to a (-)-epigallocatechin. | CC(=CC[C@@H]1[C@@](O1)(C)[C@H]2[C@@H]([C@@H](CC[C@]23CO3)OC(=O)NC(=O)CCl)OC)C | 0 |
Cholesta-5,7-diene-1,3-diol is a cholestanoid. | C([C@@H]1[C@H]([C@@H]([C@](O1)(CO)OC[C@@H]2[C@H]([C@@H]([C@](O2)(CO)O)O)O)O)O)O | 0 |
Cymobarbatol is a member of xanthenes. | CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)O[C@H]2CCOC2)O)S(=O)(=O)C3=CC=C(C=C3)N | 0 |
17beta-Hydroxy-7alpha,17-dimethylandrosta-1,4-dien-3-one | C[C@H]1[C@H](CC[C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C)C)C)C)C)O | 0 |
Ursocholic acid is a bile acid that is 5beta-cholan-24-oic acid bearing three hydroxy substituents at positions 3alpha, 7beta and 12alpha. It has a role as a human urinary metabolite and an EC 1.1.1.159 (7alpha-hydroxysteroid dehydrogenase) inhibitor. It is a bile acid, a 3alpha-hydroxy steroid, a 12alpha-hydroxy steroid, a C24-steroid, a trihydroxy-5beta-cholanic acid and a 7beta-hydroxy steroid. It is a conjugate acid of an ursocholate. | C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O | 0 |
1-(5-Isoquinolinesulfonyl)-2-methylpiperazine | C1CC(=O)N(C1)CC(=O)N | 0 |
Beta-D-Galp-(1->3)-beta-D-GalpNAc is a beta-D-Gal-(1->3)-D-GalNAc having beta-configuration at the reducing end anomeric centre. It has a role as an epitope. It is a beta-D-Galp-(1->3)-D-GalpNAc and a D-Galp-(1->3)-D-GalpNAc. | CC(C)C1=CC2=CC[C@@H]3[C@@]([C@H]2CC1)(CCCC3(C)C)C | 0 |
3-methyleneoxindole is a member of oxindoles. | CC(=O)OCC1=CC2=C(C=C1)OCO2 | 0 |
5,8,11-icosatriynoic acid is a C20 polyunsaturated fatty acid having three triple bonds in the 5-, 8- and 11-positions. It has a role as an EC 1.13.11.31 (arachidonate 12-lipoxygenase) inhibitor. It is a polyunsaturated fatty acid, an icosanoid, a long-chain fatty acid and an acetylenic fatty acid. | CCCCCCCCC#CCC#CCC#CCCCC(=O)O | 1 |
Dibutyl malate | CC1=NC=CN1CC2CCC3=C(C2=O)C4=CC=CC=C4N3C | 0 |
Tolmetin glucuronide | 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 |
Photocitral A is a monoterpenoid. | C1=CC=C(C(=C1)C(=O)Cl)Cl | 0 |
Wieland-gumlich aldehyde | C1CN2CC3=CCO[C@H]([C@@H]4[C@H]3C[C@H]2[C@@]15[C@H]4NC6=CC=CC=C56)O | 1 |
Coformycin | C[C@@]12CCC[C@H]1[C@@H]3CC[C@H]4C[C@@H](CC[C@@]4([C@H]3CC2)C)O | 0 |
Chlordiazepoxide | CCN1CC(CN1CC)NC(=O)C2=CC(=C(C=C2OC)N)Cl | 0 |
2-phenoxyethyl N-phenylcarbamate | C1=CC=C(C(=C1)C(=O)NC2=CC=C(C=C2)O)O | 0 |
3-amino-2-(4-chlorophenyl)-2-hydroxy-1-propanesulfonic acid is an organochlorine compound. | C(COP(=O)(O)O)C(C(=O)O)N | 0 |
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