sentence1 string | sentence2 string | labels int64 |
|---|---|---|
alpha-D-kanosamine(1+) | C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2C[C@](CC3=C2C(=C4C(=C3O)C(=O)C5=CC=CC=C5C4=O)O)(C(=O)C)O)N)O | 0 |
Norgestrienone is a steroid. It has a role as an estrogen. | CC[C@@H]1C[C@@H](C2=C(N1C(=O)OCC)C=CC(=C2)C(F)(F)F)N(CC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)C(=O)OC | 0 |
Pyrrolnitrin is a member of the class of pyrroles carrying chloro and 3-chloro-2-nitrophenyl substituents at positions 3 and 4 respectively. It has a role as a bacterial metabolite and an antifungal drug. It is a member of pyrroles, a member of monochlorobenzenes, a C-nitro compound and an alkaloid. | C1=CC(=C(C(=C1)Cl)[N+](=O)[O-])C2=CNC=C2Cl | 1 |
Kentsin is an oligopeptide. | C[C@H]1CCC(=O)[C@]2([C@]1(C[C@@H](CC2)C(=C)C)O)C | 0 |
(2xi)-D-gluco-heptonic acid | C([C@H]([C@H]([C@@H]([C@H](C(C(=O)O)O)O)O)O)O)O | 1 |
Gaillardin is a sesquiterpene lactone. | C[C@H](CC[C@H](C)C(=C)C)[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)O)C)C | 0 |
1-Acetylaspidoalbidine is a member of carbazoles. | CC(=O)N[C@@H]1[C@H](CC(O[C@H]1[C@@H]([C@@H](COP(=O)(O)O)O)O)(C(=O)O)O)O | 0 |
Petunidin 3-glucoside | C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O)NC(=O)CN | 0 |
1,5-Dimethylnaphthalene | CCN(CC)CCOC1=CC2=C(C=C1)N=C(S2)N(C)C | 0 |
5,6-dimethoxy-N,N-dipropyl-2,3-dihydro-1H-inden-2-amine is a member of indanes. | C1=CC(=C(C=C1C2=CC(=C(C=C2)Cl)Cl)Cl)Cl | 0 |
N,N'-Diacetyl-lysine is a N-acyl-amino acid. | CC(=O)NCCCCC(C(=O)O)NC(=O)C | 1 |
3-Methoxy-16-octylestra-1,3,5(10)-triene-16beta,17beta-diol is a steroid. It derives from a hydride of an estrane. | CCCCCCCC[C@@]1(C[C@H]2[C@@H]3CCC4=C([C@H]3CC[C@@]2([C@H]1O)C)C=CC(=C4)OC)O | 1 |
Propranolol glucuronide | C([C@H]([C@H]([C@@H]([C@H](C=O)N)O)O)O)OP(=O)(O)O | 0 |
Chlorfenprop-methyl is a member of monochlorobenzenes. | C[N+]1(CCCC1C(=O)[O-])C | 0 |
Troxipide | C(C(C(=O)O)O)(C(=O)O)O | 0 |
methyl (6aR,10aR)-6a,12-dihydroxy-3,8,10a-trimethoxy-1-methyl-6,7,10,11-tetraoxo-6,6a,7,10,10a,11-hexahydrotetracene-2-carboxylate | CC1=C(C(=CC2=CC3=C(C(=C12)O)C(=O)[C@@]4(C(=O)C=C(C(=O)[C@@]4(C3=O)O)OC)OC)OC)C(=O)OC | 1 |
Gibberellin A24 | C[C@@H]1CC[C@H]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 | 0 |
(-)-Acanthocarpan is a member of pterocarpans. | CC1=C[C@@H]2[C@@H](CC[C@H]3N2[C@H](C1)C[C@H]4N3C(=O)CCC4)O | 0 |
Dihydrodehydrodiconiferyl alcohol | C[C@@H]1C[C@@H]2[C@@H]([C@@H](C(=O)O2)C)[C@@H]([C@]3([C@H]1C=CC3=O)C)OC(=O)C(=C)C | 0 |
Epi-Tulipinolide diepoxide is a gamma-lactone. | CCCCN(CCCC)CC[C@@H](C1=C2C=CC(=CC2=C3C=C(C=C(C3=C1)Cl)Cl)C(F)(F)F)O | 0 |
Phenethyl decanoate | C1=CC(=CN=C1)CCC(=O)O | 0 |
Oxacyclotetradecan-2-one | CC1=NC=C(C(=C1O)C(=O)O)CO | 0 |
Calcimycin is an aminobenzoic acid. | CCN(CC)C(=O)C1=CC=C(C=C1)[C@H](C2=CC(=CC=C2)O)N3C[C@H](N(C[C@@H]3C)CC=C)C | 0 |
Betamethasone Dipropionate | CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1C[C@@H]4C5=CC(=C(C=C5CCN4)OC)OC)OC)OC.O.Cl.Cl | 0 |
Indisetron | CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)SC)OC)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O | 0 |
Phenylalanyl-prolyl-arginine | CC(C)(C[C@H]1C2=C([C@@H]([C@@]3(N1C(=O)[C@@H]4CCCN4C3=O)O)O)C5=C(N2)C=C(C=C5)OC)O | 0 |
Pentifylline | C(=O)(N)NS(=O)(=O)NC(=O)N | 0 |
(6R,7R)-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid | C[C@@H]1CC[C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O | 0 |
Boc-Asn-ONp | COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4[C@@H]5C[C@@H](O[C@@H]5OC4=C1)O | 0 |
2-Chlorobenzylidenemalononitrile is an organochlorine compound. | CC1=C(C(=CC=C1)C)NC2=NCCCS2 | 0 |
2,6-Dimethylnaphthalene | CCOC(=O)CCC1=CC=CO1 | 0 |
5alpha-Pregnane-3alpha,20alpha-diol is a corticosteroid hormone. | C[C@H]1[C@H](C=CC2=CC(=O)[C@@](C[C@]12C)(C(=C)C=O)O)O | 0 |
Glycohyodeoxycholic acid is a bile acid glycine conjugate. | C[C@]12C[C@@H]([C@]3([C@H]([C@@H]1C[C@H]([C@@]2(C(=O)CO)O)O)CCC4=CC(=O)C=C[C@@]43C)F)O | 0 |
Oxacyclohexadecan-2-one | CC1=CC2=C(C=C1S(=O)(=O)N)S(=O)(=O)CCC2 | 0 |
N-acetyl-o-fluoro-dl-phenylalanine is a phenylalanine derivative. | CC1=CC=C(C=C1)COC(=O)C | 0 |
Homocystine is an organic disulfide obtained by oxidative dimerisation of homocysteine. It has a role as a human metabolite. It is a tautomer of a homocystine zwitterion. | CC(NC(=O)C(CC(=O)O)N)NC(=O)N(C)C(C)(C)C | 0 |
[5-[5-[5-(hydroxymethyl)-2-thiophenyl]-2-furanyl]-2-thiophenyl]methanol is a member of thiophenes. | CC1=NC=C(N1C)[N+](=O)[O-] | 0 |
4-Ethylphenyl 2-thienyl ketone | C1CCC2=C(C1)N=C3CCCCC3=N2 | 0 |
Tiomesterone | CO[C@H]1C[C@H]2[C@]3(CCN2[C@@H](C4=CC5=C(C=C43)OCO5)O)C=C1 | 0 |
Fenchlorphos is an organic thiophosphate. | CC(C)COC(=O)C1=CC=CC=C1 | 0 |
6alpha-Fluoropregn-4-ene-3,20-dione | CC[C@H](CC[C@@H](C)[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)C(C)C | 0 |
Selenate is a divalent inorganic anion obtained by removal of both protons from selenic acid. It has a role as a human metabolite. It is a selenium oxoanion and a divalent inorganic anion. It is a conjugate base of a hydrogenselenate. | COC1=CC(=O)C2=C(C1=O)C(=C(C=C2O)OC)O | 0 |
Rollinecin A is a polyketide. | C[C@]12CCC(=O)C=C1C=C[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC(=O)O4)C | 0 |
2-(N-Propyl-N-phenethylamino)-5-hydroxytetralin | CCCN(CCC1=CC=CC=C1)C2CCC3=C(C2)C=CC=C3O | 1 |
Esprocarb | C1=CC(=C(C(=C1)Cl)C#N)Cl | 0 |
N6,N6-Dimethyladenosine | C[C@H](CC[C@@H](C)C(C)C)[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 |
(3S,5S,10S,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol | COC1=C(C2=C3[C@@H](CC24C=CC(=O)C=C4)NCCC3=C1)OC | 0 |
N-acetyl-alpha-L-talosaminuronic acid is a carbohydrate acid derivative that is alpha-L-talosaminuronic acid in which the hydroxy group at position 2 is substituted by an acetamido group. It is a carbohydrate acid derivative, an amino monosaccharide and a hexuronic acid derivative. | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OS(=O)(=O)O)CCC4=C3C=CC(=C4)O | 0 |
4-(alpha-(4-allyl-2,5-dimethyl-1-piperazinyl)-3-methoxybenzyl)-N,N-diethylbenzamide | C1=CC=C(C=C1)C[C@@H](C(=O)O)NC(=O)C2=CC=CC=C2 | 0 |
Tenulin is a sesquiterpene lactone. | C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H](C2=O)O)CCC4=C3C=CC(=C4)O | 0 |
Aniflorine is a member of quinazolines. | CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)[C@@]4(CC)O)C2=NC5=CC=CC=C51 | 0 |
Desipramine | C1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl | 0 |
Terguride is an organic molecular entity. | CC(=O)[C@]12C[C@@H](CC[C@]1(CC[C@@H]2O)C)C(=C)C(=O)O | 0 |
Methyl citronellate | CC1=NC=C(C(=C1O)CO)COP(=O)(O)O | 0 |
Norfentanyl | C1=CC=C(C=C1)[N+](=O)[O-] | 0 |
Talwin | CC1=C(C(=O)NC(=O)N1)CO | 0 |
Tibolone is estran-3-one with a double bond between positions 5 and 10, and bearing both an ethynyl group and a hydroxy group at position 17 (R-configuration). A synthetic steroid hormone drug which acts as an agonist at all five type I steroid hormone receptors, it is used in the prevention of postmenopausal osteoporosis and for treatment of endometriosis. It has a role as a hormone agonist and a bone density conservation agent. It is a 17beta-hydroxy steroid and a terminal acetylenic compound. | CC(=CCC/C(=C/CC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)/C)C | 0 |
Stipitatonic acid is a cycloheptafuran and a cyclic dicarboxylic anhydride. It is a conjugate acid of a stipitaton-4-olate. | CC(CCCCCCCCC(=O)O)O | 0 |
5-(beta-D-galactosyloxy)-L-lysine is a 5-glycosyloxy-L-lysine in which the glycosyl fragment is specified as beta-D-galactose. | C[C@H]1CCC/C(=C\C[C@H](OC(=O)C[C@@H](C(C(=O)[C@@H]([C@H]1O)C)(C)C)O)/C(=C/C2=CSC(=N2)C)/C)/C | 0 |
4-(Prop-2-en-1-yl)decahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one | 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 | 0 |
Dicyanoaurate(1-) is a gold coordination entity. | CCOC1=CC(=CC(=C1)OCCN2CCOCC2)OCC | 0 |
2-prenyl-1,4-benzoquinone is a member of the class of 1,4-benzoquinones that is 1,4-benzoquinone in which the hydrogen at position 2 has been replaced by a prenyl group. It is functionally related to a 1,4-benzoquinone. | C1=CC2=C(C(=C(C=C2S(=O)(=O)O)I)O)N=C1 | 0 |
N,N-Diethylbenzamide | C1=CC=C2C(=C1)NC3=CC=CC=C3N2 | 0 |
Cholesta-1,4-dien-3-one | CN1[C@H](CCC[C@H]1C[C@@H](C2=CC=CC=C2)O)C[C@H](C3=CC=CC=C3)O | 0 |
2-fluorophenylalanine is a phenylalanine derivative in which the hydrogen at position 2 on the benzene ring is replaced by a fluoro group. It is a phenylalanine derivative, a non-proteinogenic alpha-amino acid and a member of monofluorobenzenes. | CC1=CC=C(C=C1)[N+](=O)[O-] | 0 |
Methyl henicosanoate is a fatty acid methyl ester resulting from the formal condensation of the carboxy group of henicosanoic acid with methanol. It has a role as a plant metabolite. It is functionally related to a henicosanoic acid. | C1=CC2=C3C(=C(C=C2)O)C=CC4=C(C=CC1=C43)O | 0 |
3beta-Hydroxy-12-oxo-5beta-chol-9(11)-en-24-oic Acid is a bile acid. | CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)OC)NC(=O)[C@H](CCSC)NC=O | 0 |
Isoflavone 7-O-beta-D-glucoside | COC(=O)[C@H](CCCN(C1=CC=C(C=C1)[N+](=O)[O-])C2=CC=C(C=C2)[N+](=O)[O-])N | 0 |
2-Acetyl-3-ethylpyrazine | CCC1=NC=CN=C1C(=O)C | 1 |
Methyl alpha-D-mannoside is a methyl mannoside having alpha-configuration at the anomeric centre. It is a methyl mannoside and an alpha-D-mannoside. | CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H](C4=CC(=O)CC[C@]34C)O)C | 0 |
Egomaketone is an aromatic ketone. | COC1=CC=C(C=C1)C(=O)O | 0 |
2,4-dimethylbenzoic acid is a dimethylbenzoic acid in which the two methyl groups are located at positions 2 and 4. It has a role as a metabolite. It is functionally related to a benzoic acid. It is a conjugate acid of a 2,4-dimethylbenzoate. | CCCC(C(=O)C1=CC=C(C=C1)C)NCC | 0 |
Caffeine, 8-benzyl- | CC(=O)NC(CCS(=O)C)C(=O)O | 0 |
3,5-Diiodo-L-thyronine | C1=CC(=CC=C1O)OC2=C(C=C(C=C2I)C[C@@H](C(=O)O)N)I | 1 |
4-Chloroindole-3-acetic acid | C1=CC2=C(C(=C1)Cl)C(=CN2)CC(=O)O | 1 |
7-cyano-2,3,4,5-tetrahydro-1-(1H-imidazol-4-ylmethyl)-3-(phenylmethyl)-4-(2-thienylsulfonyl)-1H-1,4-benzodiazepine | C([C@@H]1[C@H]([C@@H]([C@](O1)(COC[C@@H]2[C@H]([C@@H]([C@](O2)(CO)O)O)O)O)O)O)O | 0 |
Glyclopyramide is a sulfonamide. | CSC(=O)C1=C2C(=CC=C1)N=NS2 | 0 |
O-desmethylvenlafaxine is a tertiary amino compound that is N,N-dimethylethanamine substituted at position 1 by a 1-hydroxycyclohexyl and 4-hydroxyphenyl group. It is a metabolite of the drug venlafaxine. It has a role as a marine xenobiotic metabolite, a drug metabolite and an antidepressant. It is a member of cyclohexanols, a member of phenols and a tertiary amino compound. | CC(=O)NNC1=CC(=C(C=C1)O)C=O | 0 |
Idebenone | COC1=CC(=C(C=C1)C=O)O | 0 |
Streptamine 5-phosphate is a scyllo-inositol phosphate compound having a phosphate group in the 5-position and amino groups in place of hydroxy groups in the 1- and 3-positions. It is functionally related to a streptamine. | C[C@@H]1[C@H](C(=O)[C@]2([C@H]([C@]1(C)C[C@H]([C@@]3(CO3)C(=O)C=O)O)CCC=C2C)C)O | 0 |
Plantagoside | C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H]2[C@@H]([C@H](OC([C@@H]2O)O)CO)O)O)O)O)O | 0 |
N-Methyl-DL-glutamic acid is a glutamic acid derivative. | C1OC2=C(O1)C=C(C=C2)O | 0 |
Asn-Gln | C[C@]12CCCC([C@@H]1CC=C3[C@@H]2C(=O)OC3)(C)C | 0 |
Epoxycholesterol | C[C@]12CCC(=O)C=C1[C@@H](C[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC(=O)O4)C)O | 0 |
Ethyl tridecanoate | CC1=CCC(CC1)C(C)CC=O | 0 |
Betamipron is an organonitrogen compound and an organooxygen compound. It is functionally related to a beta-amino acid. | CCCCCCCCCCCCC(C(=O)O)O | 0 |
Cholesta-5,7-diene-1alpha,3beta-diol | C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3([C@H](C[C@@H](C4)O)O)C)C | 1 |
Calamendiol | CN1CCC2=CC(=C(C=C2[C@@]13[C@H](C4=C(C3=O)C=CC5=C4OCO5)O)O)OC | 0 |
M-trimethylammonio(2,2,2-trifluoro-1,1-dihydroxyethyl)benzene is a quaternary ammonium ion that is the N,N,N-trimethyl derivative of 3-(2,2,2-trifluoro-1,1-dihydroxyethyl)aniline. | CC1=C(C(=CC=C1)C(=O)O)N | 0 |
1D-myo-inositol 6-phosphate | [C@@H]1([C@H](C([C@H]([C@@H](C1O)O)O)OP(=O)(O)O)O)O | 1 |
1-(2,6-Dihydroxy-4-methoxyphenyl)-3-phenylpropan-1-one | CN1C(=NC(=O)N(C1=O)C2CCCCC2)N(C)C | 0 |
4,5-Diamino-5-oxopentanoic acid | C(CC(=O)O)C(C(=O)N)N | 1 |
3',5'-Dihydroxyacetophenone is an aromatic ketone. | CC(=O)C1=CC(=CC(=C1)O)O | 1 |
PS(15:0/0:0) is a 1-acyl-sn-glycero-3-phosphoserine. | CC(C)C[C@@H](C(=O)NC(CC(C)C)C(=O)NC(CCCN=C(N)N)C=O)NC(=O)OC(C)(C)C | 0 |
Matricin | C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)[C@@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O | 0 |
1-amino-1-cyclohexanecarboxylic acid is an alpha-amino acid that is cyclohexanecarboxylic acid substituted by an amino group at position 1. It is functionally related to a cyclohexanecarboxylic acid. | C1CCC(CC1)(C(=O)O)N | 1 |
(+)-neomenthyl beta-D-glucoside | C=C1[C@H]([C@H]([C@](O1)(CO)N2C=NC3=C(N=CN=C32)N)O)O | 0 |
Piperonyl butoxide | CC1=CC(=C(C(=C1)OC)OC)OC | 0 |
5,5-Dimethyl-1-pyrroline N-oxide | C1=C(ONC1=O)C(C(=O)O)N | 0 |
Picloram | CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCO | 0 |
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