sentence1 string | sentence2 string | labels int64 |
|---|---|---|
Estrololactone | C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3C[C@@H]([C@@H]4O)Cl)C | 0 |
(7R)-7,15,17-trihydroxy-11-methyl-12-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one is a macrolide. | C[C@H]1[C@H](CC[C@H](N1)CCCCCCCCCCC2C=C(CN3C2CCC3)CCCCCCCCCC[C@@H]4CC[C@@H]([C@@H](N4)C)O)O | 0 |
2-Amino-4-phenylphenol | C1=C2C(=NC=N1)N=CN2 | 0 |
Salamidacetic acid is a monocarboxylic acid. | C1=CC=C(C(=C1)C(=O)N)OCC(=O)O | 1 |
2-[(4-Chlorophenyl)thio]acetic acid is an aryl sulfide. | CC1=C(C(=CC=C1)C)NC(=O)C2CCCCN2C | 0 |
2-Methoxy-10H-phenothiazine | CC(=O)OC1=CC=C(C=C1)CO | 0 |
Lys-Met-Lys is an oligopeptide. | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(C=O)O)CCC4=CC(=O)CC[C@]34C | 0 |
Dicentrine is an aporphine alkaloid. | C1=CC(=C(C=C1C2=C(C=C3C(=CC(=O)C=C3O2)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O | 0 |
Echinosporin is a delta-lactone. | C[C@@]1(CC[C@]2(C(=C[C@@H]3[C@@H]4[C@@]2(CCC[C@@]4(C(=O)O3)C)C)C1)O)CCOS(=O)(=O)[O-] | 0 |
methyl (2R)-2-[4-(2,4-dichlorophenoxy)phenoxy]propanoate | C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC2=CC=C(C=C2)[N+](=O)[O-])O)O)O | 0 |
N-(4-Hydroxyphenyl)glycine | C1=CC=C(C(=C1)C(=O)O)S | 0 |
4-pyridoxolactone is a furopyridine and a lactone. It is functionally related to a 4-pyridoxic acid. | C1=CC=C(C=C1)CCCN=C=S | 0 |
gamma-Tocopherol | CC1=C(C=C2CC[C@@](OC2=C1C)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O | 1 |
Bethanidine is a member of guanidines. It has a role as an adrenergic antagonist and an antihypertensive agent. | CC(C)(C)NCC(COC1=CC=CC2=C1CC(C(C2)O)O)O | 0 |
11alpha-Hydroxyprogesterone | C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)[C@@H](CC4=CC(=O)CC[C@]34C)O | 0 |
Linatine is a pyrrolidinemonocarboxylic acid, a carbohydrazide and a D-proline derivative. | CO[C@@]1([C@@H]2N(C1=O)C(=C(CS2)COC(=O)N)C(=O)O)NC(=O)CCC[C@H](C(=O)O)N | 0 |
Oxyacanthine is a macrocycle that is oxyacanthan that is substituted by methoxy groups at positions 6, 6', and 7, methyl groups at positions 2 and 2', and a hydroxy group at the 12' position. It is a macrocycle, a member of isoquinolines, a tertiary amino compound, a member of phenols and a bisbenzylisoquinoline alkaloid. It derives from a hydride of an oxyacanthan. | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@@H](CC4=C3C=CC(=C4)O)CCCCCCCCCS(=O)CCCC(C(F)(F)F)(F)F | 0 |
12alpha-Hydroxy-5beta-pregnane-3,20-dione | CCNC(=O)N(CCCN(C)C)C(=O)[C@@H]1C[C@H]2[C@@H](CC3=CNC4=CC=CC2=C34)N(C1)CC=C | 0 |
(-)-Variabilin is a member of pterocarpans. | COC1=CC2=C(C=C1)[C@@H]3[C@](CO2)(C4=C(O3)C=C(C=C4)OC)O | 1 |
Stenbolone | C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@]([C@@H]2O)(C)O)CCC4=C3CC=C(C4)OC | 0 |
Sophoramine | [C@@H]1([C@@H]([C@H]([C@H]2[C@@H]([C@@H]1O)OP(=O)(O2)O)O)O)O | 0 |
(1R,2S,4R,8S,9S,12R)-2-Formyl-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-4-carboxylic acid is a C20-gibberellin. | C[C@]12CCC(=O)C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4C(=O)CO)C | 0 |
17alpha-Chloroethynylestradiol is a 3-hydroxy steroid. | C1C[C@@](C=C1)(C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O | 0 |
Amfetaminil | C1=CC(=C(C=C1CCNC(=O)CCN)O)O | 0 |
Salidroside is a glycoside. | CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]3(C[C@H]([C@H]([C@@]34CO4)O2)O)C)CO | 0 |
4,4'-Bipyridine | C1CN2CN3CCN(C2)CN1C3 | 0 |
5'-deoxyadenosine is a 5'-deoxyribonucleoside compound having adenosine as the nucleobase. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a 5'-deoxyribonucleoside and a member of adenosines. It is functionally related to an adenosine. | C[C@H]1[C@@H]2C[C@@H](CCC2=CC(=O)[C@@H]1O)C(=C)C | 0 |
Gibberellin A24 is a C20-gibberellin that consists of a tetracyclic skeleton bearing two carboxy and a formyl group. It has a role as a plant metabolite. It is a dicarboxylic acid, an aldehyde and a C20-gibberellin. It is a conjugate acid of a gibberellin A24(2-). | CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1NC(=O)C[C@@H](C(=O)O)N)CO)O)O | 0 |
(10)-Gingerol | C[C@@H]1C=C([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)OC | 0 |
Glycyphyllin is an alpha-L-rhamnoside. It is functionally related to a phloretin. | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=CC(=C2C(=O)CCC3=CC=C(C=C3)O)O)O)O)O)O | 1 |
1,3-Dimethylimidazolium iodide | C1=CC=C2C(=C1)C=CC=C2C=O | 0 |
4-aminobenzenesulfonic acid is an aminobenzenesulfonic acid that is aniline sulfonated at the para-position. It has a role as a xenobiotic metabolite, a xenobiotic, an environmental contaminant and an allergen. It is a conjugate acid of a 4-aminobenzenesulfonate. | COC1=CC=CC(=C1)[N+](=O)[O-] | 0 |
Tetraneurin E | C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC(=C)C4=CC(=O)C=C[C@]34C | 0 |
N(2)-acetylglutamine is a glutamine derivative with an acetyl group bound at the alpha-amino group. It has a role as a human urinary metabolite. It is a N-acetyl-amino acid and a N(2)-acylglutamine. | C1=CC(=CC=C1C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)O | 0 |
7-ethoxycoumarin is a member of the class of coumarins that is umbelliferone in which the hydroxy group at position 7 is replaced by an ethoxy group. It is an aromatic ether and a member of coumarins. It is functionally related to an umbelliferone. | C1C(OC(=N1)N)C2=CC=CC=C2 | 0 |
Benzyl salicylate | C1=CN=C2C(=N1)C=NC=N2 | 0 |
Dodecanoic acid, 2-hydroxy-1-(hydroxymethyl)ethyl ester | CCC(C)(C)C1CCCCC1OC(=O)C | 0 |
Meturedepa | CC(CC1=CC=C(C=C1)C(C)(C)C)CN2CCCCC2 | 0 |
Deflazacort is a corticosteroid hormone. | CCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)[C@@H](C[C@]34C)F)C | 0 |
Captopril disulphide | CC[C@@]12CCCN3[C@@H]1C4=C(CC3)C5=CC=CC=C5N4C(=C2)C(=O)OCC | 0 |
Lamotrigine is a member of the class of 1,2,4-triazines in which the triazene skeleton is substituted by amino groups at positions 3 and 5, and by a 2,3-dichlorophenyl group at position 6. It has a role as an anticonvulsant, an antimanic drug, an antidepressant, a non-narcotic analgesic, a calcium channel blocker, an excitatory amino acid antagonist, an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor, an environmental contaminant, a xenobiotic and a geroprotector. It is a member of 1,2,4-triazines, a primary arylamine and a dichlorobenzene. | C[N+]1(CCC(=CC1)C2=CC=CC=C2)[O-] | 0 |
2,4-Dinitrotoluene | C1=CC=C2C(=C1)C=CC3=C2C=CC4C3O4 | 0 |
5-Chloroindole-3-acetic acid | C=CC1=CC(=C(C=C1)O)O | 0 |
Apocynol is a member of the class of phenols that is phenol substituted by a methoxy group at position 2 and a 1-hydroxyethyl group at position 4 respectively. It is a member of phenols, a member of methoxybenzenes and a member of benzyl alcohols. | C1CN=C(N1)NC2=C(C=CC3=NSN=C32)Cl.Cl | 0 |
Bauerine B is a member of beta-carbolines. | CN1C2=C(C=CN=C2)C3=C1C(=C(C=C3)Cl)Cl | 1 |
Arctigenin | C([C@@H]([C@@H]1[C@@H]([C@@H](C(=O)O1)O)O)O)O | 0 |
Plantagoside is a flavanone glycoside that is (2S)-flavanone substituted by hydroxy groups at positions 5, 7, 4' and 5' and a beta-D-glucopyranosyloxy group at position 3' respectively. It has a role as a plant metabolite. It is a flavanone glycoside, a tetrahydroxyflavanone, a monosaccharide derivative, a beta-D-glucoside and a member of 4'-hydroxyflavanones. It is functionally related to a (2S)-flavanone. | COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O | 0 |
Lactitol dihydrate | C1=CC(=CC=C1C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O | 0 |
Chaparrinone is a triterpenoid. | CC(=CCNC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)C | 0 |
2-Amino-2-Deoxy-Hexose is a hexose. | C1=CC=C(C=C1)C2=NNC(=C2)C(=O)O | 0 |
N-Acetylgalactosamine 6-sulfate is a monosaccharide sulfate. | C=CCC1=CC=C(C=C1)OC2=C(C3=C([C@@H]([C@@H](O3)CO)C4=CC(=C(C=C4)O)C5=C(C=CC(=C5)CC=C)O)C(=C2)CC=C)O | 0 |
6,7-Dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinoline | C(C(=O)NCC(=O)NCC(=O)O)N | 0 |
Amoxicillin | C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H](C(=O)[C@H](O3)COP(=O)(O)O)O)N | 0 |
4-nitrophenyl alpha-D-galactoside is an alpha-D-galactopyranoside having a 4-nitrophenyl substituent at the anomeric position. It is an alpha-D-galactoside and a monosaccharide derivative. | CCC1=C([C@H](C2=C1C=CC(=C2)O)C)C3=CC=C(C=C3)O | 0 |
2-Propylglutaric acid is a dicarboxylic acid. | CC1=CN=C2C=CC3=C(C2=N1)N=C(N3C)N | 0 |
2,4-Dinitroaniline | CC(=O)NCCC1=CNC2=CC(=C(C=C21)OC)Cl | 0 |
(1S,2S)-DDT-2,3-dihydrodiol is a DDT-2,3-dihydrodiol. | CC(=O)[C@H]1CC[C@@H]2[C@@]1(CCC3=C4C=CC(=CC4=C(C=C23)OC)OC)C | 0 |
2-Pentadecanone | CCCCCCCCCCCCCC(=O)C | 1 |
N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]tetradecanamide is an alkylbenzene. | CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)N | 0 |
beta-Nicotinamide ribose monophosphate | C(C[C@@H](C(=O)O)N)CN=C(N)N.C(CC(=O)O)[C@@H](C(=O)O)N | 0 |
Guanadrel | C1=CC2=C3C(=C(C=C2)O)C=CC4=C(C=CC1=C43)O | 0 |
Nandrolone cyclohexylpropionate | CC1=CC(=CC(=C1C(=O)O[C@@H]2C[C@]3([C@@]2(C(=C[C@]4([C@@H]3CC(C4)(C)C)O)C=O)O)C)O)O | 0 |
5-Iodouracil | C1=CC=C(C=C1)CNC(=O)CCCl | 0 |
Benzyl acetoacetate | CCCCCCCCCCCCCCCC(=O)OC(C)C | 0 |
2-trans,6-trans,10-trans-geranylgeranyl diphosphate is the all-trans-isomer of geranylgeranyl diphosphate. It has a role as a mouse metabolite. It is a conjugate acid of a 2-trans,6-trans,10-trans-geranylgeranyl diphosphate(3-). | CC(C)(C)NC[C@@H](COC1=NSN=C1N2CCOCC2)O.CC(C)(C)NC[C@@H](COC1=NSN=C1N2CCOCC2)O.O | 0 |
Nickel dichloride hexahydrate | C1=C(C(=CC(=C1Cl)S(=O)(=O)N)S(=O)(=O)N)N | 0 |
Sulfaethidole | CCN1C2=CC3=C(C=C2C(=O)C(=N1)C(=O)O)OCO3 | 0 |
Cefoperazone is a semi-synthetic parenteral cephalosporin with a tetrazolyl moiety that confers beta-lactamase resistance. It has a role as an antibacterial drug. | C[C@]12CC[C@H]3[C@H]([C@@H]1CC(=O)[C@@H]2O)CCC4=C3C=CC(=C4)OC | 0 |
Levofloxacin | CC(=C1CC[C@H]2C(=C1)CC[C@@H]3[C@@]2(CCCC3(C)C)C)C | 0 |
Dalbergin | COC1=C(C=C2C(=CC(=O)OC2=C1)C3=CC=CC=C3)O | 1 |
Pyridoxine | CC(C)CCCCCCCCCCCCCCCCCCCCCCCO | 0 |
Acridone is a member of the class of acridines that is 9,10-dihydroacridine substituted by an oxo group at position 9. It is a member of acridines and a cyclic ketone. | C1=CC=C2C(=C1)C(=O)C3=CC=CC=C3N2 | 1 |
Silandrin is a flavonolignan isolated from milk thistle, Silybum marianum, and has been shown to exhibit hepatoprotective activity. It has a role as a metabolite and a hepatoprotective agent. It is a flavonolignan, a benzodioxine, an aromatic ether and a polyphenol. | CC[C@@]12CC[C@@H]3[C@@H]([C@H]1CC[C@@]2(C#C)O)CCC4=CC(=O)CC[C@@H]34 | 0 |
Strobopinin-7-methylether | COC1=CC(=C(C=C1)O)C=O | 0 |
4-[(2S,3R,4R)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]-2,6-dimethoxyphenol | COC1=CC(=CC(=C1O)OC)[C@@H]2[C@H]([C@H](CO2)CC3=CC(=C(C=C3)O)OC)CO | 1 |
Alpha-ribazole 5'-phosphate is a ribose monophosphate, a 1-ribosylbenzimidazole and a dimethylbenzimidazole. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is functionally related to an alpha-ribazole. It is a conjugate acid of an alpha-ribazole 5'-phosphate(2-). | C=C[C@@H]1[C@@H]2CCOC(=O)C2=CO[C@H]1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O | 0 |
Buxamine E is a steroid alkaloid. | CC1(C[C@@H]([C@@H]([C@@]23[C@H]1CC=C([C@@H]2[C@H](OC3=O)O)C=O)O)O)C | 0 |
Neoisostegane is a lactone and a lignan. | C1[C@H]([C@H](O[C@@H]([C@H]1O)C[NH3+])O)[NH3+] | 0 |
Orphenadrine | CCOP(=S)(OCC)SCSC(C)(C)C | 0 |
gamma-Glutamylphenylalanine | C(CC(=O)O)[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)O)N | 0 |
Alpha-D-tagatofuranose 6-phosphate is a D-tagatofuranose 6-phosphate with an alpha-configuration at the anomeric position. | CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)OP(=O)(O)OC[C@@H]3[C@H](C[C@@H](O3)N4C=CC(=NC4=O)N)O | 0 |
Chrysophanol-9-anthrone | C(C(C(=O)O)N)P(=O)(O)O | 0 |
Tetracaine | CNC(=O)OC1=CC=CC(=C1)N=CN(C)C | 0 |
Benzidine is a member of the class of biphenyls that is 1,1'-biphenyl in which the hydrogen at the para-position of each phenyl group has been replaced by an amino group. It has a role as a carcinogenic agent. It is a member of biphenyls and a substituted aniline. | C1CC(C(C1CCCCCCCCCCC(=O)O)O)O | 0 |
Aclatonium is an acylcholine. | CN1CCN2C3=C(C=C(C=C3)OC)C4=C2C1=NCC4 | 0 |
1alpha,5alpha-Dimercaptoandrostane-3alpha,17beta-diol is a 3-hydroxy steroid. It has a role as an androgen. | C1[C@@H]([C@@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O | 0 |
Isophorone diisocyanate | CCOC(=O)C1=CN=CN1C(C)C2=CC=CC=C2 | 0 |
Sulprofos is an organic thiophosphate, an organothiophosphate insecticide and an organosulfur compound. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and an agrochemical. It is functionally related to a 4-(methylsulfanyl)phenol. | C1CC1C2=CC=CC=C2OCC3=NCCN3 | 0 |
Boldenone is an 3-oxo-Delta(1),Delta(4)-steroid substituted by an oxo group at position 3 and a beta-hydroxy group at position 17. It is an anabolic androgenic steroid that has been developed for veterinary use. It is a 17beta-hydroxy steroid, an anabolic androgenic steroid and a 3-oxo-Delta(1),Delta(4)-steroid. | C[N+](C)(C)[C@@H](CC1=CNC2=CC=CC=C21)C(=O)[O-] | 0 |
4,7-dimethoxy-2,3-dimethyl-1H-indole is a methylindole. | CCCCCCCCCCC(=O)CCCCCCC(=O)O | 0 |
Hydroxyisopatchoulenone | C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](CC4=CC(=O)CC[C@]34C)O)C | 0 |
Hydroxycitronellal dimethyl acetal | CC1=CC(=C(C=C1)O)C(=O)C | 0 |
Tomentosin | C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)C=CC4=CC(=O)C=C[C@]34C | 0 |
Tevenel is a sulfonamide. | CC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O | 0 |
N-Carbamoyl-4-chlorobenzenesulfonamide is a sulfonamide. | COC1=C(C=C(C=C1)C2=CN=C(O2)C3=CC=CC=C3)OC | 0 |
Choline phosphate | [O-]S(=O)[O-].[Na+].[Na+] | 0 |
6beta-hydroxyandrost-4-ene-3,17-dione is a 6beta-hydroxy steroid that is androst-4-ene-3,17-dione substituted by a beta-hydroxy group at position 6. It is a 6beta-hydroxy steroid, a 3-oxo-Delta(4) steroid and a 17-oxo steroid. It is functionally related to an androst-4-ene-3,17-dione. | CC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@H]3C=CC(=O)O4)C | 0 |
Cholest-4-en-3-one | CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(C3=CC=CC=C3)S(=O)(=O)O)C(=O)O)C | 0 |
3-dimethylallyl-4-hydroxyphenylpyruvic acid is a 2-oxo monocarboxylic acid that is pyruvic acid in which one of the methyl hydrogens is substituted by a 3-dimethylallyl-4-hydroxyphenyl group. It is a 2-oxo monocarboxylic acid and a member of phenols. It is functionally related to a pyruvic acid. It is a conjugate acid of a 3-dimethylallyl-4-hydroxyphenylpyruvate(1-). | C1=CC(=O)NC(=C1)C(=O)O | 0 |
Arbusculin A | CCN[C@H]1CN(S(=O)(=O)C2=C1C=C(S2)S(=O)(=O)N)CCCOC | 0 |
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