title
stringlengths 4
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| canonical_smiles
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|---|---|
Amitrole | C1=NNC(=N1)N |
3-Aminobenzamide | C1=CC(=CC(=C1)N)C(=O)N |
Tramiprosate | C(CN)CS(=O)(=O)O |
3-Aminopropanenitrile | C(CN)C#N |
Meglutol | CC(CC(=O)O)(CC(=O)O)O |
3-Hydroxybenzylhydrazine | C1=CC(=CC(=C1)O)CNN |
4-(2-Aminoethyl)-2-methoxyphenol | COC1=C(C=CC(=C1)CCN)O |
3-Methoxytyrosine | COC1=C(C=CC(=C1)CC(C(=O)O)N)O |
3-Methylcholanthrene | CC1=C2CCC3=C2C(=CC4=C3C=CC5=CC=CC=C54)C=C1 |
Enprofylline | CCCN1C2=C(C(=O)NC1=O)NC=N2 |
3-Nitropropionic acid | C(C[N+](=O)[O-])C(=O)O |
3-Tropanyl-3,5-dichlorobenzoate | CN1C2CCC1CC(C2)OC(=O)C3=CC(=CC(=C3)Cl)Cl |
Clobenztropine | CN1C2CCC1CC(C2)OC(C3=CC=CC=C3)C4=CC=C(C=C4)Cl |
Triferric doxorubicin | CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)N)O |
4,5-Dianilinophthalimide | C1=CC=C(C=C1)NC2=C(C=C3C(=C2)C(=O)NC3=O)NC4=CC=CC=C4 |
4-(2-Aminophenylthio)-butylphosphonic acid | C1=CC=C(C(=C1)N)SCCCCP(=O)(O)O |
N-(1,3-benzodioxol-5-ylmethyl)-6-methoxy-4-quinazolinamine | COC1=CC2=C(C=C1)N=CN=C2NCC3=CC4=C(C=C3)OCO4 |
4-Amino-1,8-naphthalimide | C1=CC2=C(C=CC3=C2C(=C1)C(=O)NC3=O)N |
Dalfampridine | C1=CN=CC=C1N |
4-Chloromercuribenzoic acid | C1=CC(=CC=C1C(=O)O)[Hg]Cl |
4-Chloro-3-methylphenol | CC1=C(C=CC(=C1)O)Cl |
4-Cyano-3-methylisoquinoline | CC1=C(C2=CC=CC=C2C=N1)C#N |
4-Diphenylacetoxy-1,1-dimethylpiperidinium | C[N+]1(CCC(CC1)OC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3)C |
Homovanillic Acid | COC1=C(C=CC(=C1)CC(=O)O)O |
4-Hydroxybenzohydrazide | C1=CC(=CC=C1C(=O)NN)O |
Imidazole-4-methanol | C1=C(NC=N1)CO |
5-(2-Aminoethyl)-2-methoxyphenol | COC1=C(C=C(C=C1)CCN)O |
4-Nonylphenol | CCCCCCCCCC1=CC=C(C=C1)O |
4-Oxosebacic acid | C(CCC(=O)CCC(=O)O)CCC(=O)O |
4-Phenyl-3-furoxancarbonitrile | C1=CC=C(C=C1)C2=NO[N+](=C2C#N)[O-] |
5,5-Dimethyl-1-pyrroline N-oxide | CC1(CCC=[N+]1[O-])C |
Phenytoin | C1=CC=C(C=C1)C2(C(=O)NC(=O)N2)C3=CC=CC=C3 |
Icosa-8,11,14-trien-5-ynoic acid | CCCCCC=CCC=CCC=CCC#CCCCC(=O)O |
5,7-Dichlorokynurenic acid | C1=C(C=C(C2=C1NC(=CC2=O)C(=O)O)Cl)Cl |
5,8,11,14-Eicosatetraynoic acid | CCCCCC#CCC#CCC#CCC#CCCCC(=O)O |
5,8,11-Eicosatriynoic acid | CCCCCCCCC#CCC#CCC#CCCCC(=O)O |
Win VI | CC1=NOC(=C1)CCCCCOC2=CC=C(C=C2)C3=NCCO3 |
3-Methyl-5-[5-[4-(4-methyl-4,5-dihydrooxazol-2-yl)phenoxy]pentyl]isoxazole | CC1COC(=N1)C2=CC=C(C=C2)OCCCCCC3=CC(=NO3)C |
5-(5-(6-Chloro-4-(4,5-dihydro-2-oxazolyl)phenoxy)pentyl)-3-methyl isoxazole | CC1=NOC(=C1)CCCCCOC2=C(C=C(C=C2)C3=NCCO3)Cl |
Win I(S) | CC1COC(=N1)C2=CC=C(C=C2)OCCCCCCCC3=CC(=NO3)C |
5-[7-[2-Chloro-4-(4-methyl-4,5-dihydrooxazol-2-yl)phenoxy]heptyl]-3-methyl-isoxazole | CC1COC(=N1)C2=CC(=C(C=C2)OCCCCCCCC3=CC(=NO3)C)Cl |
5-(N,N-Hexamethylene)amiloride | C1CCCN(CC1)C2=NC(=C(N=C2Cl)C(=O)N=C(N)N)N |
Ethylisopropylamiloride | CCN(C1=NC(=C(N=C1Cl)C(=O)N=C(N)N)N)C(C)C |
5-(Nonyloxy)tryptamine | CCCCCCCCCOC1=CC2=C(C=C1)NC=C2CCN |
5-Carboxamidotryptamine | C1=CC2=C(C=C1C(=O)N)C(=CN2)CCN |
5-Deoxyglyasperin F | CC1(C=CC2=C(C=CC(=C2O1)C3COC4=C(C3=O)C=CC(=C4)O)O)C |
5-Fluoroindole-2-carboxylic acid | C1=CC2=C(C=C1F)C=C(N2)C(=O)O |
5-Hydroxydecanoic acid | CCCCCC(CCCC(=O)O)O |
5-Hydroxyindole-3-acetic acid | C1=CC2=C(C=C1O)C(=CN2)CC(=O)O |
5-Iodo-2-(oxaloamino)benzoic acid | C1=CC(=C(C=C1I)C(=O)O)NC(=O)C(=O)O |
2-(4-Amino-5-iodo-7-pyrrolo[2,3-d]pyrimidinyl)-5-(hydroxymethyl)oxolane-3,4-diol | C1=C(C2=C(N=CN=C2N1C3C(C(C(O3)CO)O)O)N)I |
N,N-Dimethyl-5-methoxytryptamine | CN(C)CCC1=CNC2=C1C=C(C=C2)OC |
5-Methoxytryptamine | COC1=CC2=C(C=C1)NC=C2CCN |
5-Methyl-5-(4-phenoxy-phenyl)-pyrimidine-2,4,6-trione | CC1(C(=O)NC(=O)NC1=O)C2=CC=C(C=C2)OC3=CC=CC=C3 |
6,7-Dichloroquinoxaline-2,3(1H,4H)-dione | C1=C2C(=CC(=C1Cl)Cl)NC(=O)C(=O)N2 |
6(5H)-Phenanthridinone | C1=CC=C2C(=C1)C3=CC=CC=C3NC2=O |
6-(Dihydroxy-isobutyl)-thymine | CC1=C(NC(=O)NC1=O)CC(CO)CO |
6-Chloromelatonin | CC(=O)NCCC1=CNC2=CC(=C(C=C21)OC)Cl |
4-(2-Amino-1-hydroxyethyl)-5-fluorobenzene-1,2-diol | C1=C(C(=CC(=C1O)O)F)C(CN)O |
5,11-Dihydroindolo[3,2-b]carbazole-6-carbaldehyde | C1=CC=C2C(=C1)C3=CC4=C(C5=CC=CC=C5N4)C(=C3N2)C=O |
6-Hydroxymelatonin | CC(=O)NCCC1=CNC2=CC(=C(C=C21)OC)O |
6-Hydroxypropylthymine | CC1=C(NC(=O)NC1=O)CCCO |
6-Methylaminopurine arabinoside | CNC1=C2C(=NC=N1)N(C=N2)C3C(C(C(O3)CO)O)O |
7,8-Dihydroxyflavone | C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3)O)O |
7-(2-Chloroethyl)theophylline | CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCCl |
7-Chlorokynurenic acid | C1=CC2=C(C=C1Cl)NC(=CC2=O)C(=O)O |
4H-1-Benzopyran-4-one, 2,3-dihydro-7-hydroxy-2-(4-hydroxyphenyl)- | C1C(OC2=C(C1=O)C=CC(=C2)O)C3=CC=C(C=C3)O |
7-Hydroxyflavanone | C1C(OC2=C(C1=O)C=CC(=C2)O)C3=CC=CC=C3 |
Etofylline | CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCO |
8,11-Eicosadiynoic acid | CCCCCCCCC#CCC#CCCCCCCC(=O)O |
Adenosine, 8-bromo-, cyclic 3',5'-(hydrogen phosphate) | C1C2C(C(C(O2)N3C4=NC=NC(=C4N=C3Br)N)O)OP(=O)(O1)O |
8-Cyclopentyl-1,3-dimethylxanthine | CN1C2=C(C(=O)N(C1=O)C)NC(=N2)C3CCCC3 |
Oxyquinoline | C1=CC2=C(C(=C1)O)N=CC=C2 |
9,12-Octadecadiynoic acid | CCCCCC#CCC#CCCCCCCCC(=O)O |
Tacrine | C1CCC2=NC3=CC=CC=C3C(=C2C1)N |
[4-({6-[Allyl(methyl)amino]hexyl}oxy)-2-fluorophenyl](4-bromophenyl)methanone | CN(CCCCCCOC1=CC(=C(C=C1)C(=O)C2=CC=C(C=C2)Br)F)CC=C |
N-(2-Aminoethyl)-5-chloronaphthalene-1-sulfonamide | C1=CC2=C(C=CC=C2Cl)C(=C1)S(=O)(=O)NCCN |
alpha-Hydroxytriazolam | C1C2=NN=C(N2C3=C(C=C(C=C3)Cl)C(=N1)C4=CC=CC=C4Cl)CO |
Docebenone | CC1=C(C(=O)C(=C(C1=O)C)CCCCC#CCCCC#CCO)C |
2,2'-Azobis(2-amidinopropane) | CC(C)(C(=N)N)N=NC(C)(C)C(=N)N |
Abt-702 | C1COCCN1C2=NC=C(C=C2)C3=NC4=NC=NC(=C4C(=C3)C5=CC(=CC=C5)Br)N |
Acebutolol | CCCC(=O)NC1=CC(=C(C=C1)OCC(CNC(C)C)O)C(=O)C |
Aceclidine | CC(=O)OC1CN2CCC1CC2 |
Acemetacin | CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)OCC(=O)O |
Acephate | CC(=O)NP(=O)(OC)SC |
Acetaminophen | CC(=O)NC1=CC=C(C=C1)O |
Acetaminosalol | CC(=O)NC1=CC=C(C=C1)OC(=O)C2=CC=CC=C2O |
Acetarsol | CC(=O)NC1=C(C=CC(=C1)[As](=O)(O)O)O |
Acetazolamide | CC(=O)NC1=NN=C(S1)S(=O)(=O)N |
Acetochlor | CCC1=CC=CC(=C1N(COCC)C(=O)CCl)C |
Acetohexamide | CC(=O)C1=CC=C(C=C1)S(=O)(=O)NC(=O)NC2CCCCC2 |
Acetohydroxamic Acid | CC(=O)NO |
Methacholine | CC(C[N+](C)(C)C)OC(=O)C |
Acetylleucine | CC(C)CC(C(=O)O)NC(=O)C |
Acetylpheneturide | CCC(C1=CC=CC=C1)C(=O)NC(=O)NC(=O)C |
Afalanine | CC(=O)NC(CC1=CC=CC=C1)C(=O)O |
N-Acetyl-DL-tryptophan | CC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O |
Ethyl acetyltyrosine | CCOC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C |
6-Acetamidohexanoic acid | CC(=O)NCCCCCC(=O)O |
Acitazanolast | C1=CC(=CC(=C1)NC(=O)C(=O)O)C2=NNN=N2 |