sentence1 string | sentence2 string | labels int64 |
|---|---|---|
Cicloprolol | CN(C)CCCN1C2=CC=CC=C2SC3=C1C=C(C=C3)OC | 0 |
Artabsin is a tricyclic sesquiterpene lactone found in wormwood. | C1=CC(=C(C=C1C[C@@H](C(=O)O)N)I)OC2=CC(=C(C=C2)O)I | 0 |
Coryneine | CC(C1=CC=CC=C1)(C(=O)O)O | 0 |
17beta-Hydroxyestr-4-en-3-one cyclopentanepropionate is a steroid ester. | CC1=N[C@@H]([C@@](C1)(C)C=C)C(=O)C2=CNC3=CC=CC=C32 | 0 |
2-Hydroxypropyl stearate is a fatty acid ester. | CC(C(=O)NC(CCSC)C(=O)O)N | 0 |
3,4,4',5-Tetrachlorobiphenyl | CC1=C(SC=N1)CCOP(=O)(O)O | 0 |
2-hydroxy-3,4-dihydro-2H-1,4-benzoxazin-3-one | CCCCCCC(C)OC(=O)COC1=C(C=C(C=C1)Cl)Cl | 0 |
12beta-Hydroxy-3-oxo-5beta-cholan-24-oic acid is a bile acid. | C[C@](CS(=O)(=O)C1=CC=C(C=C1)F)(C(=O)NC2=CC(=C(C=C2)C#N)C(F)(F)F)O | 0 |
Nicotinic acid | C1CCC2(CC1)CC(=O)NC2 | 0 |
Ionophore A23187 | CC1=C(C2=C(C(=C1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)C)SC(=N2)NC)CC4=CN=CC=C4 | 0 |
Fenfuram | C[N+]1=CC=CC(=C1)C(=O)[O-] | 0 |
N-Hydroxy-IQ is a member of quinolines. | CNS(=O)(=O)CC1=CC2=C(C=C1)NC=C2CCN(C)C | 0 |
Ma'ilione | C1=CC(=CC=C1[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)O)O | 0 |
Inositol 1,3,4,5-tetrakisphosphate | CN1CCC2=CC[C@@H]3[C@H]([C@@H]21)C4=CC(=C(C(=C4C(=O)O3)OC)OC)OC | 0 |
Beta-hexachlorocyclohexane is the beta-isomer of hexachlorocyclohexane. It has a role as a persistent organic pollutant. It is an organochlorine pesticide and a hexachlorocyclohexane. | CC1=C(C=CC(=C1)CC2=CC(=C(C=C2)N)C)N | 0 |
Testosterone Propionate | C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C(=O)N | 0 |
(S)-corytuberine is an aporphine alkaloid that is aporphine which is substituted by hydroxy groups at positions 1 and 11, and by methoxy groups at positions 2 and 10 (the S enantiomer). It has a role as a plant metabolite. It is an aporphine alkaloid, an organic heterotetracyclic compound, a tertiary amino compound, a polyphenol and an aromatic ether. | C(C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)N)CN=C(N)N | 0 |
1,4-diguanidinobutane is a guanidine derivative consisting of butane having guanidino groups at the 1- and 4-positions. It is a conjugate base of a 1,4-diguanidiniumylbutane. It derives from a hydride of a butane. | CCCCCCCCS(=O)C(C)CC1=CC2=C(C=C1)OCO2 | 0 |
1-naphthol is a naphthol carrying a hydroxy group at position 1. It has a role as a genotoxin and a human xenobiotic metabolite. | C1=CC=C2C(=C1)C=CC=C2O | 1 |
Loxoprofen | CC1=C(C=CC=C1NC2=C(C=CC=N2)C(=O)O)C(F)(F)F | 0 |
(+/-)-Dihydromethysticin | CC(=O)OC1=CC=C(C=C1)CCC(=O)O | 0 |
Isoimperatorin is a member of the class of psoralens that is psoralen substituted by a prenyloxy group at position 5. Isolated from Angelica dahurica and Angelica koreana, it acts as a acetylcholinesterase inhibitor. It has a role as a metabolite and an EC 3.1.1.7 (acetylcholinesterase) inhibitor. | CN1C=C(C2=CC=CC=C21)CC(C(=O)O)N | 0 |
Dodecanoic acid, hexadecyl ester | C1=CC(=CC=C1CCCC(=O)O)N(CCCl)CCCl | 0 |
1,4,5,6-Tetrahydro-6-oxonicotinic acid | CC1COCC2=CC3=C(C=C12)C(C(C3(C)C)C)(C)C | 0 |
1-methyl-3-phenylurea is an a 1-methyl-3-phenylurea. | CNC(=O)NC1=CC=CC=C1 | 1 |
9(10H)-Anthracenone, 10-beta-D-glucopyranosyl-1,2,8-trihydroxy-6-(hydroxymethyl)-, (10R)- | COC1=C(C=CC2=C1O[C@@H]3[C@H]2COC4=C3C=CC(=C4)O)O | 0 |
Testosterone sulfate | CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCCCCCC[N+](C)(C)C)OC(=O)C | 0 |
11beta-Hydroxy-6alpha,11-dimethylprogesterone | CC(=C[C@@H]1[C@H](C1(C)C)C(=O)OCC2=COC(=C2)CC3=CC=CC=C3)C | 0 |
(+)-Calycanthidine | COC1=C(C2=C3[C@H](CC4=CC(=C(C=C42)OC)O)NCCC3=C1)OC | 0 |
Dioxooctadecadienoic acid is an octadecadienoic acid. | CCN(CC)CC(=O)NC1=C(C=CC=C1C(=O)OC)C.Cl | 0 |
Imiquimod | COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)OC | 0 |
1-(1-adamantyl)ethanamine is an alkylamine. | CCCCCCCCCCCCCCCC(=O)C(F)(F)F | 0 |
O-acetylhomoserine is an alpha-amino acid that is homoserine in which the alcoholic hydroxy group has been converted to the corresponding acetate. It is an acetate ester and a non-proteinogenic alpha-amino acid. It is functionally related to a homoserine. It is a tautomer of an O-acetylhomoserine zwitterion. | C[N+](C)(C)CC(CC(=O)O)O | 0 |
N-(3,12-Dihydroxycholan-24-yl)glycine is an aza-steroid. | CC1=C(C(=O)C2=C(C1=O)N3C[C@H]4[C@@H]([C@@]3([C@@H]2COC(=O)N)OC)N4)NCCSSC5=CC=C(C=C5)[N+](=O)[O-] | 0 |
Cordycepin | C1[C@H](O[C@H]([C@@H]1O)N2C=NC3=C(N=CN=C32)N)CO | 1 |
Gomisin L1 methyl ether is a tannin. | CC1([C@H]([C@@H](C2=C(O1)C=CC(=C2)C#N)OC3=CC(=O)CC3)O)C | 0 |
Propoxur is a carbamate ester that is phenyl methylcarbamate substituted at position 2 by a propan-2-yloxy group. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a carbamate insecticide, an acaricide and an agrochemical. It is a carbamate ester and an aromatic ether. It is functionally related to a methylcarbamic acid and a 2-isopropoxyphenol. | C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)O)N | 0 |
Dimepiperate is a monothiocarbamic ester and a piperidinecarboxylate ester. | C1=CC(=CC2=NC3=C(C=CC(=C3)N)C=C21)N.Cl.Cl | 0 |
4'-methoxy-5,7-dihydroxyflavanone is a dihydroxyflavanone that is flavanone substituted by hydroxy groups at positions 5 and 7 and a methoxy group at position 4' (the 2S stereoisomer). It has a role as a plant metabolite. It is a dihydroxyflavanone, a monomethoxyflavanone, a member of 4'-methoxyflavanones and a (2S)-flavan-4-one. It is functionally related to a (S)-naringenin. | COC1=CC=C(C=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O | 1 |
Leupeptin | C(CC(=O)N[C@@H](CSCO)C(=O)NCC(=O)O)[C@@H](C(=O)O)N | 0 |
3-Hydroxyadipic acid | C(CC(=O)O)C(CC(=O)O)O | 1 |
Picrotin | C[C@H]1C[C@H]2[C@@H]3CC[C@]([C@]3(CC(=O)[C@@]2([C@@]4(C1=CC(=O)CC4)C)F)C)(C)O | 0 |
Soman | C1=CC=C(C=C1)N=NC2=C(N(N=C2N)C3=CC=CC=C3)N | 0 |
(-)-Metazocine | CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)COC3=CC=CC=C3)C(=O)O)C | 0 |
Dibromol is an organosulfur compound and a sulfonic acid derivative. | C1=CC=C(C=C1)C(=O)OC2=CC=CC=C2 | 0 |
4-Vinylsyringol is a member of phenols and a member of methoxybenzenes. | COC1=C(C=C(C=C1)C=CC(=O)O)O | 0 |
2-tert-Butyl-4-methoxyphenol | C1=CC=C2C(=C1)C=CC3=C2C4C(O4)C=C3 | 0 |
N-methylbulbocapnine(1+) is a aporphine alkaloid that is the quaternary ammonium ion obtained by methylation of the tertiary amino group of bulbocapnine. It is an aporphine alkaloid and a quaternary ammonium ion. It is functionally related to a bulbocapnine. | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)COS(=O)(=O)O)CC=C4[C@@]3(CC[C@@H](C4)O)C | 0 |
1-palmitoylglycerol 3-phosphate is a monoacylglycerol phosphate having palmitoyl as the acyl group on O-1 and with the phosphate group on O-3. It is a conjugate acid of a 1-palmitoylglycerol 3-phosphate(2-). | CC1=C(C=C(C=C1)[N+](=O)[O-])S(=O)(=O)O | 0 |
Ecothiopate is the phosphorothioate obtained by formal condensation of diethyl phosphate with N,N,N-trimethyl-2-sulfanylethanaminium. An irreversible acetylcholinesterase inhibitor, its iodide salt is used an ocular antihypertensive in the treatment of open-angle glaucoma, particularly when other drugs have proved inadequate. It has a role as an EC 3.1.1.8 (cholinesterase) inhibitor and a miotic. It is an organic thiophosphate, a member of phosphocholines and a quaternary ammonium ion. | C1=CC=C(C=C1)CN=C=S | 0 |
2-methyl-3-phenyloxirane-2-carboxylic acid is an epoxide and a carboxylic acid. | C=CCOC(=O)COC1=CC=CC=C1 | 0 |
Dihydrochalcone | C1=CC=C(C=C1)C=C(C2=CC=CC=C2)C3=CC=CC=C3 | 0 |
N-[(3R,4R,5S,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-2-[(3S,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]acetamide is a member of carbohydrates and carbohydrate derivatives. | CC(=CC[C@@H]1[C@@](O1)(C)[C@H]2[C@@H]([C@@H](CC[C@]23CO3)O)OC)C | 0 |
4-bromo-2-chlorophenol is a halophenol that is phenol in which the hydrogens at positions 2 and 4 have been replaced by chlorine and bromine, respectively. It is a halophenol, a member of monochlorobenzenes and an organobromine compound. | C1=CC=C(C(=C1)C(=O)O)N=NC2=CC=C(C=C2)O | 0 |
Glabridin is a member of the class of hydroxyisoflavans that is (R)-isoflavan substituted by hydroxy groups at positions 2' and 4' and a 2,2-dimethyl-2H-pyran group across positions 7 and 8 respectively. It has a role as an antiplasmodial drug. It derives from a hydride of a (R)-isoflavan. | C=C1C[C@@H]([C@@H]2[C@@H]([C@@H]3[C@H]1C[C@@H](C3=C)O)OC(=O)C2=C)OC(=O)C(=C)CO | 0 |
6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranose | CC1=CCCC(C1/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2C(CCC=C2C)(C)C)\C)\C)/C)/C)(C)C | 0 |
5beta-Androstane-3alpha,17beta-diol | C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)C)O | 1 |
Bupranolol is an aromatic ether. | CC1=CC(=C(C=C1)Cl)OCC(CNC(C)(C)C)O | 1 |
Nitrapyrin is a chloropyridine that is 2-chloropyridine which is substituted by a trichloromethyl group at position 6. It is a nitrification inhibitor that is co-applied with nitrogen fertilizer in agroecosystems. It has a role as a nitrification inhibitor, an antibacterial agent and an agrochemical. | CCC1=CN=C(C(=N1)CC)C | 0 |
Simetryn | CC1=NC=C(C(=C1O)CN)CO.Cl | 0 |
Tetrahydrodeoxycorticosterone | CC[C@]12CCCN3[C@H]1[C@@]4(CC3)[C@@H](CC2)N(C5=C4C=CC=C5OC)C(=O)C | 0 |
(1S,2R,5R,6S,9S,10R,13S,14S)-12-(Hydroxymethyl)-2,9-dimethyl-6-propan-2-yltricyclo[8.4.0.05,14]tetradec-11-ene-1,13-diol | C[C@H]1CC[C@H]([C@H]2CC[C@H]([C@@]3([C@H]1C=C([C@H]([C@H]23)O)CO)O)C)C(C)C | 1 |
2-Methylthio-N-6-isopentenyladenosine | C[C@@H]1C[C@@]2([C@@H]3[C@@H](CCC2=CC1=O)[C@@H]4CC[C@@H]([C@]4(CC3=O)C)C(=O)C)C | 0 |
Neoquassin | C[C@@H]1C=C(C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2C(=O)C(=C([C@@H]4CC(O3)O)C)OC)C)C)OC | 1 |
9alpha-Fluoro-11beta-hydroxy-16alpha-methylandrosta-1,4-diene-3,17-dione | CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@H](C3=CC=C(C=C3)O)N)C(=O)O)C | 0 |
Alpha-D-glucose 6-phosphate is a D-glucopyranose 6-phosphate where alpha-D-glucose is the sugar component. It has a role as a mouse metabolite. It is functionally related to an alpha-D-glucose. It is a conjugate acid of an alpha-D-glucose 6-phosphate(2-). | C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)OP(=O)(O)O | 1 |
Deoxycorticosterone acetate is a corticosteroid hormone. | C(CC(=O)N[C@@H](CSC(=O)CCC(=O)O)C(=O)NCC(=O)O)[C@@H](C(=O)O)N | 0 |
1,3-Butyleneglycol dimethacrylate | CC(CCOC(=O)C(=C)C)OC(=O)C(=C)C | 1 |
Medronic Acid | C(P(=O)(O)O)P(=O)(O)O | 1 |
Galanthamine is a benzazepine alkaloid isolated from certain species of daffodils. It has a role as an antidote to curare poisoning, an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a cholinergic drug, an EC 3.1.1.8 (cholinesterase) inhibitor and a plant metabolite. It is an organic heterotetracyclic compound, a tertiary amino compound, a benzazepine alkaloid and a benzazepine alkaloid fundamental parent. It is a conjugate base of a galanthamine(1+). | CC1=C(C(=O)C2=CC(=C(C(=C2C1=O)O)CSC[C@@H](C(=O)O)NC(=O)C)OC)OC | 0 |
Bakkenolide A | [C@H]1([C@@H]([C@@H]([C@H]([C@@H]([C@H]1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O)O | 0 |
(2R,3R,4S,5R)-2-(6-hydroxy-3,6-dihydropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)CO)CCC4=CC(=O)CC[C@]34C(=O)O | 0 |
Siccanin is an organic heteropentacyclic compound. It has a role as an antifungal drug and a fungal metabolite. | C[C@@]12CC[C@@H]3C(=O)O[C@H](C[C@]3([C@@H]1[C@H]4[C@H]5[C@@H]([C@@]2(C(=O)O4)O)O5)C)C6=COC=C6 | 0 |
4-formylbenzenesulfonic acid is an arenesulfonic acid. It is a conjugate acid of a 4-formylbenzenesulfonate. | CC(C1=CC=C(C=C1)Cl)C2=CC=CC=C2Cl | 0 |
2-acetyloxy-4-(trifluoromethyl)benzoic acid is a member of salicylates, a carboxylic ester and a member of benzoic acids. | C1=CC=C(C=C1)COC(=O)CN | 0 |
1-Hydroxyisoquinoline | C1=C(C=C(OC1=O)C(=O)O)CC(C(=O)O)N | 0 |
6-methylthioinosine is a thiopurine that is inosine in which the aromatic hydroxy group is replaced by a methylsulfanediyl group. It is a purine ribonucleoside and a thiopurine. | C[C@@H]1C[C@@H]2[C@H](C[C@]3([C@H]1C[C@@H](O[C@H]3O)O)C)C(=C)C(=O)O2 | 0 |
2-(2-Amino-3-methoxyphenyl)-4H-1-benzopyran-4-one | CC1=C2C(=CC=C1)C=CC=N2 | 0 |
Nimustine is an organochlorine compound that is urea in which the two hydrogens on one of the amino groups are replaced by nitroso and 2-chloroethyl groups and one hydrogen from the other amino group is replaced by a 4-amino-2-methylpyrimidin-5-ylmethyl] group. An antineoplastic agent especially effective against malignant brain tumors. It has a role as an alkylating agent and an antineoplastic agent. It is an organochlorine compound, an aminopyrimidine and a member of N-nitrosoureas. It is a conjugate base of a nimustine(1+). | CCC1=CC(=C(C=C1)O)O | 0 |
19-Oic-deoxycorticosterone is a 21-hydroxy steroid. | C[C@@H]1[C@@H](CC[C@@H](N1)CCCCCCCCCCC(=O)C)O | 0 |
2,6-diamino-2,6-dideoxy-beta-L-idopyranose is a hexosamine that is beta-L-idopyranose in which the hydroxy groups at positions 2 and 6 are replaced by amino groups It is functionally related to a beta-L-idopyranose. | CN(C)C1=NC=NC2=C1N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)NC(=O)[C@H](CC4=CC=C(C=C4)O)N)O | 0 |
Chloroxuron | CCC1=C(C(=CC=C1)CC)NC(=O)C | 0 |
Taltirelin | C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=O)[C@@H]4[C@@]3(CC[C@H](C4)O)C)C | 0 |
2-Methylaminoadenosine is a purine nucleoside. | CNC1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N | 1 |
Isopatulin is a furopyran and lactone that is (2H-pyran-3(6H)-ylidene)acetic acid which is substituted by hydroxy groups at positions 4 an 6 and in which the hydroxy group at position 4 has condensed with the carboxy group to give the corresponding bicyclic lactone. Also known as neopatulin, it is a mycotoxic substance produced by Aspergillus and Penicillium species. It has a role as a mycotoxin, an antibacterial agent and a Penicillium metabolite. It is a gamma-lactone, a furopyran and a lactol. | C1=CC(=C(C=C1O)CC(=O)O)O | 0 |
Isohomovanillic acid is a member of the class of phenylacetic acids that is the 4-O-methyl ether of (3,4-dihydroxyphenyl)acetic acid. It has a role as a metabolite. It is an aromatic ether, a member of phenols and a member of phenylacetic acids. It is functionally related to a (3,4-dihydroxyphenyl)acetic acid. | CC(=O)NC1=CC=C(C=C1)OC(C)(C)C | 0 |
Meobentine is a member of methoxybenzenes. | CNC(=NC)NCC1=CC=C(C=C1)OC | 1 |
Pendolmycin is a member of indoles. It has a role as a metabolite. | C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C | 0 |
Amrinone is a 3,4'-bipyridine substituted at positions 5 and 6 by an amino group and a keto function respectively. A pyridine phosphodiesterase 3 inhibitor, it is a drug that may improve the prognosis in patients with congestive heart failure. It has a role as an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor. | CC#CC#CC1=CC=C(SS1)C#CC=C | 0 |
5-Nitro-2-furaldehyde | C1=C(OC(=C1)[N+](=O)[O-])C=O | 1 |
Dihydroxymalonic acid is this compound belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. It is a dicarboxylic acid and a 1,1-diol. | CC(C(=O)O)C(C)(C(=O)O)O | 0 |
Phenyl butyrate is a member of phenols and a benzoate ester. | CC1=CC2=C(C=C1)N=CC=C2 | 0 |
3-(4-Hydroxy-3,5-diiodophenyl)propanoic acid | C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C=C(C=C3)O | 0 |
Triuret is a member of condensed ureas. | C1=CC(=C(C=C1C2=CC=C3C(=CC(=O)C=C3O2)O)O)O | 0 |
Pyrene-1,8-dione is a member of pyrenes. | CN1CCN(CC1)C2=NC3=CC=CC=C3C=C2 | 0 |
9-Methyl-7-bromoeudistomin D | C(C(C(=O)O)Cl)C(=O)O | 0 |
4-Hydroxyphenobarbital is a member of barbiturates. | CCCOC(=O)C1=CC(=C(C(=C1)O)O)O | 0 |
Phenylphosphonic acid | CC(C1=CC=C(C=C1)N2CC3=CC=CC=C3C2=O)C(=O)O | 0 |
Aloin B | CC(=O)OCC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C | 0 |
N-7-(2-(Nitrophenyldithio)ethyl)mitomycin C | C[C@@H]1C[C@]2([C@@H](O2)C)C(=O)O[C@@H]3CCN4[C@@H]3C(=CC4)COC(=O)[C@]1(C)O | 0 |
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