sentence1 string | sentence2 string | labels int64 |
|---|---|---|
2-Hydroxy-3,6-dimethylbenzoic acid | C(CC(=O)O)C(=O)C(=O)N | 0 |
Methyl heptadecanoate | C1=CC2=C3C(=C1)C(=O)C(=O)C3=CC=C2 | 0 |
Phloretic acid is a hydroxy monocarboxylic acid consisting of propionic acid having a 4-hydroxyphenyl group at the 3-position. It has a role as a plant metabolite. It is functionally related to a propionic acid. It is a conjugate acid of a phloretate. | C1=CC(=C(C(=C1CCN)O)O)O | 0 |
Ethychlozate is a member of indazoles. | CCCCCCC(C=C)OC(=O)C | 0 |
Pinacidil monohydrate | CC(C1=CC=CC=C1)NNC(=O)C2=CC=CC=C2 | 0 |
Methscopolamine | C[C@@]12[C@H]3CC[C@@H]([C@@]1(C(=O)OC2=O)C)O3 | 0 |
1-Deoxy-d-glucitol | CC1CCC(=C(C)C)C(=O)C1 | 0 |
8-Epiiridotrial glucoside | CC(=CCC[C@](C)([C@H]1CC[C@@]2([C@@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)O)C | 0 |
21-Hydroxypregnenolone | CC(C)(C=C)[C@@]12[C@@](C[C@@H]3N1C(=O)[C@@H]4CCCN4C3=O)(C5=CC=CC=C5N2)O | 0 |
Acadesine | C([C@H]([C@H]([C@@H]([C@H](CO)O)OP(=O)(O)O)O)O)O | 0 |
6-n-Pentyl-alpha-pyrone is a member of 2-pyranones. It has a role as a metabolite. | CC(=C)CN1C(=CC(=O)N(C1=O)C)N | 0 |
Lumisterol 3 | C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@@H]3C2=CC=C4[C@]3(CC[C@@H](C4)O)C)C | 1 |
Phenylacetylglycine | C1=CC=C(C=C1)C(C2=CC=CC=C2)S(=O)CC(=O)N | 0 |
Deflazacort | C[C@@]1(C[C@H]2CC(=O)[C@@]34[C@@]2(CCCN3CCC4)[C@H](C1)O)O | 0 |
S-(2-Chloroacetyl)glutathione is a peptide. | C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C | 0 |
4''-Methylepigallocatechin gallate | CO[C@@H]1C[C@@]23C(=C[C@@H]1O)CCN2CCC4=CC(=C(C=C34)OC)OC | 0 |
PI-200 is an organooxygen compound and an organic heterotricyclic compound. | C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4([C@H](CO)O)O)C)O | 0 |
Estriol 17-sulfate | CCCCCC[C@H]1[C@@H](OC1=O)C[C@H](CCCCC)OC(=O)[C@H](C(C)C)NC=O | 0 |
3-Furfuryl 2-pyrrolecarboxylate is a member of pyrroles. | C1=CC=C(C=C1)C2=CC=C(C=C2)NO | 0 |
Domesticine is an isoquinoline alkaloid. | C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O)O | 0 |
N-Succinyl-2-amino-6-oxopimelate is a N-acyl-amino acid. | C1C2=C(C3=CC=CC=C3NC1=O)NC4=CC=CC=C24 | 0 |
4-Nitroestra-1,3,5(10)-triene-3,17beta-diol is a 3-hydroxy steroid. | CC(=C1CC[C@H]2C(=C1)CC[C@@H]3[C@@]2(CCCC3(C)C)C)C | 0 |
Inositol 1-phosphate | C1=CC(=C(C=C1[C@@H]2[C@H]([C@H](C3=C(O2)C=C(C=C3)O)O)O)O)O | 0 |
Phaseollidin | CC(=CCC1=C(C=CC2=C1O[C@@H]3[C@H]2COC4=C3C=CC(=C4)O)O)C | 1 |
Diterpenoid SP-II | CN1CCC2=CC3=C(C(=C2[C@@H]1[C@H]4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OC)OCO3 | 0 |
6,7-Dimethoxy-1-methyl-3,4-dihydroisoquinoline is a member of isoquinolines. | CCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC.[Cl-] | 0 |
Valethamate is an alkylbenzene. | C1=CC(=C(C=C1C2=C(C(=C(C=C2)Cl)Cl)Cl)Cl)Cl | 0 |
7-Acetyllycopsamine | CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OC2=CC=C(C=C2)[N+](=O)[O-])CO)O)O | 0 |
Pinoresinol | COC1=C(C=CC(=C1)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C=C4)O)OC)O | 1 |
Tuberin is a member of methoxybenzenes. | CC(C)C12CCC(=C)C1C2 | 0 |
Cetadiol | C1CCN2C[C@H]3C[C@H]([C@@H]2C1)C(=O)N4[C@@H]3CCCC4 | 0 |
Crufomate is an alkylbenzene. | C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)O | 0 |
5,5-Dimethylhydantoin is an imidazolidine-2,4-dione. | C1=C(N=CC(=N1)C(C(C(CO)O)O)O)CC(C(CO)O)O | 0 |
Fotemustine | CCOP(=O)(C(C)NC(=O)N(CCCl)N=O)OCC | 1 |
Narcobarbital is a member of barbiturates. | C1=CC2=C(C=CN=C2)N=C1 | 0 |
3,14-Dihydroxycarda-5,20(22)-dienolide | C[C@H]([C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O)O | 0 |
5-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-4-imidazolecarboxamide is a 1-ribosylimidazolecarboxamide. | CC1=CC=C(C=C1)C(C)CO | 0 |
Piroheptine is a carbotricyclic compound and a N-alkylpyrrolidine. It has a role as an antiparkinson drug and a muscarinic antagonist. It is a conjugate base of a piroheptine(1+). | CC1(C2CCC1C(=C)C2)C | 0 |
104-1 is an angucycline. | CC[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO)O | 0 |
1,1-Dichloro-2,2-bis(4-hydroxyphenyl)ethylene is a diarylmethane. | CCCCNS(=O)(=O)C1=CC=CC=C1 | 0 |
2alpha-(Hydroxymethyl)-17-methyl-5alpha-androstane-3beta,17beta-diol is a 3-hydroxy steroid. It has a role as an androgen. | C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC(=O)O4)C)O | 0 |
24-Nor-5beta-cholane-3alpha,7alpha,12alpha-triol | CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC=C(C=C3)O)OC)OC | 0 |
9-Fluoro-11beta-hydroxy-16alpha-methyl-pregn-4-ene-3,20-dione | C[C@H](CCC(=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 |
JSTX-3 is a N-acyl-amino acid. | C[C@H]1C=CC2=CCC[C@@H]([C@@H]2[C@H]1CC[C@@H]3C[C@H](CC(=O)O3)O)O | 0 |
Cholesterol beta-epoxide | C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC2=CC=C(C=C2)N)O)O)O | 0 |
3-Methylchrysene | C1=CC(=CC(=C1)Cl)OCC(=O)O | 0 |
2-Dechloroethylifosfamide is an organonitrogen heterocyclic compound and an organophosphorus compound. | CN1C(=O)CN=C(C2=C1C=CC(=C2)N)C3=CC=CC=C3F | 0 |
Nomega-hydroxyarginine | C(=O)(C(=O)O)C(=O)O | 0 |
D-arabino-hex-3-ulose 6-phosphate is a ketohexose monophosphate. It is a conjugate acid of a D-arabino-hex-3-ulose 6-phosphate(2-). | C([C@H](C(=O)[C@@H]([C@@H](COP(=O)(O)O)O)O)O)O | 1 |
5-Hydroxyisourate | C1CC1C(C2CC2)NC3=NCCO3 | 0 |
Cilazapril monohydrate is a hydrate that is the monohydrate of cilazapril. It is used for the treatment of hypertension and heart failure. It has a role as an antihypertensive agent, an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor and a prodrug. It contains a cilazapril. | CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]2CCCN3CCC[C@H](N3C2=O)C(=O)O.O | 1 |
1,2,3,4,4a,5,6,11,12,12a-Decahydro-8-methoxy-12a-methyl-1-chrysenol | CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]3([C@@H]([C@H]([C@H]([C@]34CO4)O2)O)O)C)CO | 0 |
Strobopinin | COC1=CC(=CC(=C1O)OC)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C=C4)O)OC | 0 |
1,3-Diphenylguanidine | C1=C(C(=O)NC(=O)N1)[N+]#N | 0 |
Camphene hydrate | C1=CC=C2C(=C1)C=CC(=C2N=NC3=CC=CC=N3)O | 0 |
Mesembrine | C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(NC(=O)NC2=O)N)O)O)O)O | 0 |
Sandaracopimaradiene | CC(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C(=O)NC(=O)C=N2)OC(=O)C)OC(=O)C | 0 |
Talipexole | C1=CC=C2C(=C1)C(=CN2)CC(=O)N | 0 |
3,6,9,12,15,18,21,24,27-Nonaoxanonacosane-1,29-diol | CC1(COC(=N1)C2=CC(=CC=C2)C3=NC(CO3)(C)C)C | 0 |
Benzestrol is a phenylpropanoid. | C1=CC=C(C=C1)C2=NC3=C(N=C(N=C3N=C2N)N)N | 0 |
Haplophyllidine is an aromatic ether. | CC(=CC[C@@]1([C@@H](CCC2=C1N=C3C(=C2OC)C=CO3)O)OC)C | 1 |
(2R,3R)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol | C[C@@]12CC[C@@H]([C@@]([C@H]1[C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4)C(=O)O)(C)C(=O)O)O | 0 |
Methyl (phenylthio)acetate | CC(C)NCC(C1=CC(=C(C=C1)O)O)O | 0 |
Citronellyl butyrate | C1=CC(=C(C=C1Cl)Cl)OCCCC(=O)O | 0 |
2-[3-Hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]-4-thiazolidinecarboxylic acid is a member of methylpyridines, a hydroxypyridine and a member of thiazolidines. | C1C(OC2=CC=CC=C2C1=O)C3=CC=CC=C3 | 0 |
Repandiol | C1=CC=C(C=C1)CC(CS)C(=O)NCC(=O)O | 0 |
2-Hydroxytetracosanoic acid | C1=CC=C(C(=C1)C(=O)[O-])C(=O)[O-] | 0 |
2-AminoAMP is a purine 2'-deoxyribonucleoside monophosphate. | CC(=O)NC1=CC(=C(C=C1)O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N | 0 |
2,5-dihydroxybenzoic acid is a dihydroxybenzoic acid having the two hydroxy groups at the 2- and 5-positions. It has a role as a MALDI matrix material, an EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor, a human metabolite, a fungal metabolite and a mouse metabolite. It is functionally related to a benzoic acid. It is a conjugate acid of a 2,5-dihydroxybenzoate. | CC1=C(C(=C(C(=C1O)OC)OC)O)C | 0 |
Guaifenesin | C1=CC=NC(=C1)C(=O)N | 0 |
Sophocarpine | C1C[C@H]2CN3[C@H](CC=CC3=O)[C@@H]4[C@H]2N(C1)CCC4 | 1 |
3-Nitrotoluene | CC(=CCCC(C)(C=C)OP(=O)(O)OP(=O)(O)O)C | 0 |
Clonidine hydrochloride is a dichlorobenzene. | CC1=NC2=CC=CC=C2N=C1C | 0 |
Beta-Terpinyl acetate is a p-menthane monoterpenoid. | CN1CCOC(C2=CC=CC=C2C1)C3=CC=CC=C3 | 0 |
cis-3,4-Leucopelargonidin | C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC(=O)[C@@H]4O)C)O | 0 |
Eudistomin H | CN1C(=O)C=CN(C1=O)C2C(C(C(O2)CO)O)O | 0 |
Levocabastine | C1=CC(=CC=C1[N+](=O)[O-])O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O | 0 |
Methoxamine hydrochloride is a dimethoxybenzene. | CCC1=C(NC2=C1C(=O)C(CC2)CN3CCOCC3)C | 0 |
Strychnofoline | C([C@H]([C@H]([C@@H]([C@H](C=O)[18F])O)O)O)O | 0 |
1-Naphthylamine | C1=CC=C(C=C1)C2=CC(=O)NO2 | 0 |
4-Chlorobenzenesulfonylurea | COC(=O)NC1=NC2=C(N1)C=C(C=C2)SC3=CC=CC=C3 | 0 |
4-Ethoxy-3-methoxybenzyl alcohol | CN1C2=CC=CC=C2SC3=CC=CC=C31 | 0 |
Mitraphylline | CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)C(=O)O)C | 0 |
Quinol glucuronide is a glycoside. | CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC(=O)[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)N5CCCC5)C)C | 0 |
Isomazole | C1=CC=C2C(=C1)C(=O)C(C2=O)C3=CC=C(C=C3)Cl | 0 |
Glycyl-glutamate | C1=CC(=C[N+](=C1)[O-])C(=O)N | 0 |
2-hydroxy-2-phenylacetic acid (1,2,6,6-tetramethyl-3-piperidinyl) ester is a member of piperidines. | C(C(F)(F)F)(C(F)(F)F)(F)F | 0 |
4H-Pyran-4-one, 2-methoxy-6-methyl- | C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2)O)O)O | 0 |
Ginkgotoxin is a member of pyridines. | C1C(COC(O1)C2=CC=CC=C2)O | 0 |
Dibenzylamine is an aromatic amine. | C1=CC(=CC=C1C2=CC=C(C=C2)O)N | 0 |
Dephostatin | CN1CCCN(CC1)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl | 0 |
3-hydroxyhexobarbital is a member of the class of barbiturates that is pyrimidine-2,4,6(1H,3H,5H)-trione substituted by a cyclohex-1-en-1-yl group at position 5, a hydroxy group at position 1 and methyl groups at positions 3 and 5. | CC1C(=O)C(=C(O1)C)OC(=O)C | 0 |
His-Leu is a dipeptide formed from L-histidine and L-leucine residues. It has a role as a metabolite. It is a tautomer of a His-Leu zwitterion. | CC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(C=CC(=O)O4)C)C | 0 |
1-Methoxy-3-methyl-9H-carbazole | CN1CCC(CC1)OC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3 | 0 |
1,3-Diphenylethylurea is a member of benzenes. | CCOP(=O)(OCC)SCC(=O)NC(C)(C)C#N | 0 |
1-Methylhypoxanthine | CC1=C(C(=C(C2=C1NC3=CC=CC=C32)O)OC)C | 0 |
3-Hydroxymugineic acid | CC1=CC2=C(C(=C1CCO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C)C(=O)C(C2)(C)C | 0 |
Tamsulosin | C1=CC(=O)N(C1=O)CCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N | 0 |
N-[3-(ethoxycarbonylamino)-2,2-dimethylpropyl]carbamic acid ethyl ester is a carbamate ester. | CC(C)C1=CC=C(C=C1)C(=C)C | 0 |
Tomelukast | CCCCCCCCCCCC1=CC=C(C=C1)S(=O)(=O)O | 0 |
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