sentence1 string | sentence2 string | labels int64 |
|---|---|---|
Pentanochlor | CC1=CC2=C(C=CC3=CC=CC=C32)C4=CC=CC=C14 | 0 |
Ala-Trp is a dipeptide formed from L-alanyl and L-tryptophan residues. It has a role as a metabolite. | C([C@H]([C@H]([C@](COP(=O)(O)O)(C(=O)O)O)O)O)OP(=O)(O)O | 0 |
1(3H)-Isobenzofuranone, 4-methoxy-5-methyl-6-((3-methyl-2-butenyl)oxy)- | C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=CC(=C3)O | 0 |
Tioxolone | C1=CC(=CC=C1[N+](=O)[O-])[As](=O)(O)O | 0 |
16beta-Methyl-D-homo-17a-oxa-5alpha-androstane-3,17-dione | C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4OC)O | 0 |
Salicylaldehyde imine | C(=O)(C(=O)[O-])[O-].[Ca+2] | 0 |
2-Deoxystreptamine phosphate is a member of cyclohexanols. | C[C@@H]1C(=O)[C@@H]([C@H](C(O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)O | 0 |
Sclareol is a labdane diterpenoid that is labd-14-ene substituted by hydroxy groups at positions 8 and 13. It has been isolated from Salvia sclarea. It has a role as an antimicrobial agent, an apoptosis inducer, a fragrance, an antifungal agent and a plant metabolite. | C[C@]12CCCC([C@@H]1CC[C@@]([C@@H]2CC[C@](C)(C=C)O)(C)O)(C)C | 1 |
2-[2-(diethylamino)ethylamino]-2-phenylacetic acid 3-methylbutyl ester is an alpha-amino acid ester. | COC1=CC(=CC(=C1OC)OC)CC2=CN=C(N=C2N)N | 0 |
Ethylenediamine-N,N'-di-a-butyric acid is an alpha-amino acid. | C1=CC=C(C(=C1)C2=CC=C(C=C2)N)N | 0 |
5-nitrouracil is a C-nitro compound consisting of uracil having a nitro group at the 5-position. It is functionally related to a uracil. | C1CN(P(=O)(OC1)N(CCCl)CCCl)CCCl | 0 |
Butyl butyryllactate is a diester resulting from the formal condensation of the carboxy group of 2-(butanoyloxy)propanoic acid with butan-1-ol. It has a role as a flavouring agent and a plant metabolite. It is a diester and a butyrate ester. It is functionally related to a 2-hydroxypropanoic acid and a butan-1-ol. | COC1=CC=CC=C1C2=CC(=O)C3=CC=CC=C3O2 | 0 |
2-Chloronicotinic acid is an aromatic carboxylic acid and a member of pyridines. | [O-]S(=O)(=O)[O-].[Co+2] | 0 |
Quazolast is a member of quinolines and an organochlorine compound. | CCCCCCCCCCCCCCC1CO1 | 0 |
Eplerenone | COC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O | 0 |
5-(Hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol is an oxacycle. | COC1=CC=C(C=C1)C=CC(=O)C2=C(C=C(C=C2)OC)OC | 0 |
Methidathion is an organic thiophosphate and an organothiophosphate insecticide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an acaricide and an agrochemical. It is functionally related to a 5-methoxy-1,3,4-thiadiazol-2(3H)-one. | C1CC(=NC1)C2=CN=CC=C2 | 0 |
Methyl 3,5-dichloro-4-methoxybenzoate | CNCCC(C1=CC=CC=C1)OC2=CC=CC=C2OC | 0 |
Versicolorin B | CN1CCC2=CC(=C(C=C2[C@@H]1CC3=CC=C(C=C3)O)O)OC | 0 |
Delta7,24-Cholestadien-3beta-ol is a cholestanoid. | C[C@H](CCC=C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CCC4[C@@]3(CC[C@@H](C4)O)C)C | 1 |
11b,17a,21-Trihydroxypreg-nenolone is a 21-hydroxy steroid. | CC[C@H]1C[C@@H]2C[C@@]3([C@H]1N(C2)CCC4=C3NC5=C4C=C(C=C5)O)C(=O)OC | 0 |
1-(2-Deoxypentofuranosyl)-5-methyl-2,4(1H,3H)-pyrimidinedione is a pyrimidine 2'-deoxyribonucleoside. | C1CCC2=C(C1)C(=NC3=CC=C(C=C3)Br)OC2=O | 0 |
CDP-choline | C[C@@H]1[C@H](C[C@H](C(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)O | 0 |
Neoisostegane | COC1=C(C=C2C(=C1)C[C@H]3COC(=O)[C@@H]3CC4=C(C(=C(C=C42)OC)OC)OC)OC | 1 |
6-chloro-7-[2-(4-morpholinyl)ethylamino]quinoline-5,8-dione is a quinolone. | C1=CC2=C(C=CC(=C2)Br)C=C1O | 0 |
(R)-triadimefon is a 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one that is the (R)-enantiomer of triadimefon. It is an enantiomer of a (S)-triadimefon. | C[C@H]1[C@@H]2CC=C3[C@@H]4CC[C@@H]([C@]4(CC[C@@H]3[C@]2(CCC1=O)C)C)[C@H](C)CCCC(C)C | 0 |
Carbenicillin disodium is an organic sodium salt. It contains a carbenicillin(2-). | CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)CC3=CC=CC=C3)C(=O)O)C | 0 |
Deoxycholic Acid | CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC | 0 |
CDP-glycerol is a nucleotide-alditol having cytidine-5'-diphosphate and glycerol as the nucleotide and alditol components respectively. | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OP(=O)(O)O)CCC4=C3C=CC(=C4)OC(=O)N(CCCl)CCCl | 0 |
5-Hydroxyimidazole-4-acetic acid | CC1=CC(C2CC1C2(C)C)O | 0 |
Tetratriacontane is a long-chain alkane consisting of an unbranched chain of 34 carbon atoms. It has a role as a plant metabolite. | C(C(COP(=O)(O)O)O)OP(=O)(O)O | 0 |
Stearic Acid | CCCCCCCCCCCCCCCCCC(=O)O | 1 |
alpha-Elemolic acid | CCCCCCCC(CC(=O)O)OC(=O)CC(CCCCCCC)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O | 0 |
5-Acetylsalicylic acid is an aromatic ketone. | CCC(C(=O)O)C1(CCCCC1)O | 0 |
4,7,7-Trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylic acid | COC1=C(C=C(C(=C1)C(=O)O)C(=O)O)OC | 0 |
Griseofulvin | C[C@]12C[C@H]([C@@H](C=C1C3=C(C(=CC(=C3)OC)O)C(=O)O2)O)O | 0 |
Cathenamine is a yohimban alkaloid with formula C21H22N2O3, produced by Catharanthus roseus and Rauvolfia serpentina plant species. It has a role as a plant metabolite. It is a yohimban alkaloid, an organic heteropentacyclic compound and a methyl ester. | C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3C[C@H]([C@H]4O)F)C | 0 |
P-Lactophenetide is an anilide. | CCOC1=CC=C(C=C1)NC(=O)C(C)O | 1 |
Norethindrone Acetate | CC1([C@H](C[C@H]2[C@]3([C@@H]1[C@@H](OC3)O)[C@@H]4CC[C@@H]5C[C@]4(C(=O)C5=C)C(=O)O2)O)C | 0 |
Tirofiban | C[C@H]1C[C@H]2[C@@H]3CC[C@@]([C@]3(C[C@@H]([C@@H]2[C@@]4(C1=CC(=O)C=C4)C)O)C)(C(=O)CO)O | 0 |
Dihexadecyl hydrogen phosphate | CN(C)CCOC(C1=CC=CC=C1)C2=CC=C(C=C2)Br | 0 |
3-Ethynyl-5alpha-androstane-3beta,17beta-diol is a 3-hydroxy steroid. It has a role as an androgen. | C[C@H]1C(=O)N[C@H](C(=O)N1)CC2=C(NC3=C(C=C(C=C23)CC=C(C)C)CC=C(C)C)C(C)(C)C=C | 0 |
3,5-Dichlorosalicylic acid | C1CC(=O)OC1CC2=CC(=C(C=C2)O)O | 0 |
(-)-medioresinol is a lignan that is tetrahydro-1H,3H-furo[3,4-c]furan substituted by a 4-hydroxy-3,5-dimethoxyphenyl group at position 1 and a 4-hydroxy-3-methoxyphenyl group at position 4. It has been isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a lignan, a dimethoxybenzene, a furofuran and a polyphenol. | CN1CCC2=CC3=C(C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@H]6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)OC)OC | 0 |
Dubamine is a member of quinolines. | C1OC2=C(O1)C=C(C=C2)C3=NC4=CC=CC=C4C=C3 | 1 |
Terodiline | CCCN1CCCCC1C(=O)NC2=C(C=CC=C2C)C | 0 |
Aschantin is a lignan. | C1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O | 0 |
Judeol is a sesquiterpenoid and a benzoate ester. | C[C@]12CC[C@H]3[C@H]([C@@H]1CCC(=O)O2)CCC4=CC(=O)C=C[C@]34C | 0 |
Abietal is a derivative of abieta-7,13-diene having an oxo group on one of the gem-dimethyl groups. It derives from a hydride of an abieta-7,13-diene. | CC1=CN(C(=O)NC1=O)[C@]23C[C@H]2[C@@H]([C@H](C3)O)CO | 0 |
1D-myo-inositol 4,5-bisphosphate | C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C(=O)O)O)O)O)O)O)O | 0 |
2,3-Dihydroflavon-3-ol | C1=CC(=C(C(=C1)O)O)CCC(=O)O | 0 |
Estrone glucuronide | CC[C@H](C)C(=O)O[C@H]1C[C@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@H](C[C@H](CC(=O)O)O)O)C | 0 |
5-Chloro-1,3-dihydro-1-(4-piperidinyl)-2H-benzimidazol-2-one is a member of benzimidazoles. | CCCCCCCCC(=O)OC(C)C | 0 |
Methionine sulfoximine is a non-proteinogenic alpha-amino acid that is the sulfoximine derivative of methionine. It is a methionine derivative, a sulfoximide and a non-proteinogenic alpha-amino acid. | C1(=C(C(=O)C(=C(C1=O)Cl)Cl)Cl)Cl | 0 |
Phenacemide is a member of acetamides. | CCNC(C)CC1=CC(=CC=C1)C(F)(F)F | 0 |
Cephalotaxine is a benzazepine alkaloid isolated from Cephalotaxus harringtonia. It is a benzazepine alkaloid, a benzazepine alkaloid fundamental parent, an organic heteropentacyclic compound, an enol ether, a cyclic acetal, a secondary alcohol and a tertiary amino compound. | C[C@@H]1C[C@H]2[C@H](C[C@]3([C@H]1C=CC3=O)C)C(=C)C(=O)O2 | 0 |
Propyl beta-carboline-3-carboxylate | CC(=CCCC(C)(C=C)O)C | 0 |
Alpha-D-glucose 1,6-bisphosphate is a D-glucose 1,6-bisphosphate in which both phosphate groups are monophosphates. It has a role as a human metabolite and an Escherichia coli metabolite. It is functionally related to an alpha-D-glucose. It is a conjugate acid of an alpha-D-glucose 1,6-bisphosphate(4-). | C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)C=CC4=CC(=O)CC[C@]34C | 0 |
1,2-dibenzoylhydrazine is a carbohydrazide. It is functionally related to a benzohydrazide. | C1=CSC=C1C2=C(SC=C2)C3=CSC=C3 | 0 |
Chlorethoxyfos | COC1=C(C=C(C=C1)CC(=O)O)O | 0 |
Cilazaprilat | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CC[C@@H]4[C@@]3(C=CC(=O)C4)C | 0 |
Nitroxoline is a monohydroxyquinoline in which the hydroxy group is positioned at C-8 with a nitro group trans to it at C-5. It has a role as an antimicrobial agent, an antifungal agent, a renal agent and an antiinfective agent. It is a C-nitro compound and a monohydroxyquinoline. | C1=CC(=CC(=C1)O)CCC2=CC=C(C=C2)O | 0 |
2-[(3-bromo-5-tert-butyl-4-hydroxyphenyl)methylidene]propanedinitrile is an alkylbenzene. | C1COCCN1C(=O)C2=C3N=C(C4=CC=CC=C4N3N=N2)N | 0 |
4-Ethylresorcinol | CN(C)C(=O)OCC1COC2=CC=CC=C2O1 | 0 |
S-Formylglutathione | C[C@H]1[C@@H]2CN3CCC4=C([C@@H]3C[C@@H]2C(=CO1)C(=O)OC)NC5=C4C=C(C=C5)OC | 0 |
Triacetin | C1CCC(CC1)OC(=O)C2=CC=CC=C2N | 0 |
PM-Toxin A | CCCCCCC(=O)O[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@H]34)C)C#C | 0 |
Byakangelicin is a member of psoralens. | C([C@@H]1[C@H]([C@@H]([C@](O1)(CO)OC[C@@]2([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O | 0 |
Triptolide | C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OC(COP(=O)(O)O)C(=O)O)O)O)O)O | 0 |
Autumnolide | CCOC1=C(C=CC(=C1)CC(=O)N[C@@H](CC(C)C)C2=CC=CC=C2N3CCCCC3)C(=O)O | 0 |
Fluorometholone acetate is a steroid ester resulting from the formal condensation of the 17-hydroxy function of fluorometholone with acetic acid. Used in the treatment of steroid responsive inflammatory conditions of the palpebral and bulbar conjunctiva, cornea, and anterior segment of the eye. It has a role as an anti-inflammatory drug. It is a steroid ester, a glucocorticoid, a 3-oxo-Delta(1),Delta(4)-steroid, a 20-oxo steroid, an 11beta-hydroxy steroid, an acetate ester and a fluorinated steroid. It is functionally related to a Delta(1)-progesterone and a fluorometholone. | C1CNC[C@H]([C@@H]1C2=CC=C(C=C2)F)COC3=CC4=C(C=C3)OCO4.Cl | 0 |
Alitame is a dipeptide. | CCC1=C2C(=CC=C1)C3=C(N2)[C@@H](OCC3)CC(=O)OCC | 0 |
Enrasentan is a member of the class of indanes that is 2,3-dihydro-1H-indene which is substituted by a 1,3-benzodioxol-5-yl group, carboxy group, 2-(2-hydroxyethoxy)-4-methoxyphenyl group and a propoxy group at positions 1S, 2R, 3S and 5, respectively. It is an orally active mixed endothelin A/B receptor antagonist with a 100-fold greater affinity for the endothelin A receptor. The drug was being developed by GSK for the treatment of congestive heart failure and pulmonary hypertension (clinical trials discontinued). It has a role as an endothelin receptor antagonist and an antihypertensive agent. It is a monocarboxylic acid, a member of benzodioxoles, an aromatic ether, a member of indanes, a monomethoxybenzene and a primary alcohol. | 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(=O)CCC(=O)O)C | 0 |
Berbamine is a member of isoquinolines and a bisbenzylisoquinoline alkaloid. | CC(=O)O[C@@H]1C[C@H]2[C@@H]3CCC4=C([C@H]3CC[C@@]2(C1=O)C)C=CC(=C4)OC(=O)C | 0 |
Phalaenopsine T | C[C@@]12CC[C@@H]([C@@]([C@H]1[C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4)C=O)(C)C(=O)O)O | 0 |
2-Oxoticlopidine is a member of piperidines. | C1CN(CC2=CC(=O)SC21)CC3=CC=CC=C3Cl | 1 |
Beta-D-Xylp-(1->6)-beta-D-Glcp is a beta-D-Xylp-(1->6)-D-Glcp in which the carbon bearing the anomeric hydroxy group has beta configuration. | CC(C)[C@H]1C(=O)C=C2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3([C@@H]5CN[C@H](C4)O5)C)C | 0 |
3-(5-hydroxyindol-3-yl)pyruvic acid is a hydroxyindole that is indole substituted by a 2-carboxy-2-oxoethyl group at position 2 and a hydroxy group at position 5. It has a role as a rat metabolite. It is an indol-3-yl carboxylic acid, a member of hydroxyindoles and a 2-oxo monocarboxylic acid. It is functionally related to a pyruvic acid. It is a conjugate acid of a 3-(5-hydroxyindol-3-yl)pyruvate. | COC1=C(C(=CC=C1)OC)OC | 0 |
2alpha-Methyl-5alpha-androstane-3alpha,17beta-diol | CC(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N | 0 |
Murolic acid is a long-chain fatty alcohol. | C[C@H](CCCCCCCCCCCCC[C@@H]1[C@H](C(=C)C(=O)O1)C(=O)O)O | 1 |
3-hydroxyindolin-2-one is an oxindole that is 1,3-dihydro-2H-indol-2-one substituted by a hydroxy group at position 3. It is a member of oxindoles and a member of hydroxyindoles. | C1=CC2=C(C=CC(=C2)O)C=C1C(=O)O | 0 |
Cholestane-3,5,6-triol | CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O | 0 |
Isoursodeoxycholic acid | C[C@]12[C@@H](C[C@@H](C3=COC(=C31)C(=O)C4=C2C=CC5=C4CCC5=O)O)O | 0 |
Acetaminophen | CC(=O)NC1=CC=C(C=C1)O | 1 |
Cioteronel | C(C1C(C(C(C(O1)OP(=O)(O)O)O)O)O)O | 0 |
(+)-Plicamine is a quinolone. | C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OCC(C(=O)O)O)O)O)N | 0 |
(2S,5R,10R,13R,14S,17R)-17-[(2S,3R)-3,6-dihydroxy-6-methylheptan-2-yl]-2,14-dihydroxy-10,13-dimethyl-1,2,4,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthrene-3,6-dione | CC(C)([C@@H]1CC2=C(O1)C(=C3C(=C2)C=CC(=O)O3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O | 0 |
Benzestrol | C(C(Cl)(Cl)Cl)OP(=O)(O)O | 0 |
Fukiic acid is a member of benzenes and a monocarboxylic acid. | CC(C)C1=C(C(=C2C(=C1)CC[C@@H]3[C@@]2(CCCC3(C)C)C(=O)O)O)O | 0 |
2'-Chloro-biphenyl-2,3-diol | C1=CC=C(C(=C1)C2=C(C(=CC=C2)O)O)Cl | 1 |
Zinc diethyldithiocarbamate is a dithiocarbamate salt that is the zinc salt of diethyldithiocarbamic acid. It is an accelerator and activator for natural rubber. It has a role as an antifungal agrochemical. It is a dithiocarbamate salt and a zinc molecular entity. It contains a diethyldithiocarbamate and a zinc(2+). It is functionally related to a diethyldithiocarbamic acid. | CC(C(=O)C1=NC2C(NC1)N=C(NC2=O)N)O | 0 |
Rosuvastatin | CC(C)C1=NC(=NC(=C1/C=C/[C@H](C[C@H](CC(=O)O)O)O)C2=CC=C(C=C2)F)N(C)S(=O)(=O)C | 1 |
Gestrinone is an oxo steroid. | CC[C@]12C=CC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@]2(C#C)O | 1 |
Isodomedin is a kaurane diterpenoid. | C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O | 0 |
(1S)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one | C[C@@H]([C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)NC)C)C)N(C)C | 0 |
Carbocysteine-lysine | C[C@@H]1[C@H](C2=C(C=C1C)C(=CC(=C2OC)OC)OC)C3=CC(=C(C=C3OC)OC)OC | 0 |
(S,R,S)-alpha-tocopherol is the (S,R,S)-stereoisomer of alpha-tocopherol. It is an enantiomer of a (R,S,R)-alpha-tocopherol. | CCCC[N+]1([C@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)C(CO)C4=CC=CC=C4)C | 0 |
Hexadecan-5-ol is a secondary fatty alcohol that is hexadecane substituted by a hydroxy group at position 5. It has a role as an algal metabolite. It is a secondary fatty alcohol and a hexadecanol. | CCCCC1=CC2=C(C=C1)N=C(N2)NC(=O)OC | 0 |
Faicar | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H](OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O | 0 |
Cholesta-3,5-diene | C1=C[C@@]([C@@H]2[C@H]1C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)O)(CO)O | 0 |
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