Drug_ID string | Drug string | Y int64 |
|---|---|---|
2-Hydroxyethyl acrylate | C=CC(=O)OCCO | 1 |
2-Mercapto-benzothiazole | Sc1nc2ccccc2s1 | 1 |
2-Methoxy-4-methylphenol | COc1cc(C)ccc1O | 1 |
2-Nitro-p- phenylenediamine | Nc1ccc(N)c([N+](=O)[O-])c1 | 1 |
3,4-Dichloroaniline hydrochloride | Nc1ccc(Cl)c(Cl)c1 | 1 |
3,5,5-Trimethyl- hexanoyl chloride | CC(CC(=O)Cl)CC(C)(C)C | 1 |
3-Bromomethyl-5, 5'-dimethyl- dihydro-2(3H)-furanone | CC1(C)CC(CBr)C(=O)O1 | 1 |
3-Fluoro-5-(3-pyridinyl)benzen-amine | Nc1cc(F)cc(-c2cccnc2)c1 | 1 |
4,4,4-Trifluoro-1- phenylbutane-1,3- dione | O=C(CC(=O)C(F)(F)F)c1ccccc1 | 1 |
4-Allylanisole | C=CCc1ccc(OC)cc1 | 1 |
4-Methylamino- phenol sulfate | CNc1ccc(O)cc1 | 1 |
4-Phenylene-diamine | Nc1ccc(N)cc1 | 1 |
5-Amino-O-Cresol | Cc1ccc(N)cc1O | 1 |
5-Chloro-2-methyl- 4-isothiazolin-3-one | Cn1sc(Cl)cc1=O | 1 |
5-Methyleugenol | C=CCc1cc(OC)c(O)cc1C | 1 |
2-Methoxy-4-methyl-4-(prop-2-en-1-yl)cyclohex-2-en-1-one | C=CCC1(C)C=C(OC)C(=O)CC1 | 1 |
6-(Diethylamino)- 1 -hexanol | CCN(CC)CCCCCCO | 1 |
6-Methylisoeugenol | CC=Cc1cc(C)c(O)c(OC)c1 | 1 |
a-Amyl cinnamic aldehyde | CCCCCC(C=O)=Cc1ccccc1 | 1 |
a-Butyl cinnamic aldehyde | CCCCC(C=O)=Cc1ccccc1 | 1 |
alpha-Methyl cinnamic aldehyde | CC(C=O)=Cc1ccccc1 | 1 |
a-Methyl phenylacetaldehyde | CC(C=O)c1ccccc1 | 1 |
Benzene-1,3,4-tricarboxylic anhydride | O=C(O)c1ccc2c(c1)C(=O)OC2=O | 1 |
Benzyl benzoate | O=C(OCc1ccccc1)c1ccccc1 | 1 |
Benzyl Bromide | BrCc1ccccc1 | 1 |
Benzylidene acetone | CC(=O)C=Cc1ccccc1 | 1 |
Diglycidyl ether of Bisphenol A | CC(C)(c1ccc(OCC2CO2)cc1)c1ccc(OCC2CO2)cc1 | 1 |
b-Phellandrene | C=C1C=CC(C(C)C)CC1 | 1 |
b-Phenylcinnamaldehyde | O=CC=C(c1ccccc1)c1ccccc1 | 1 |
Bromodocosane | CCCCCCCCCCCCCCCCCCCCCCBr | 1 |
Bromododecane | CCCCCCCCCCCCBr | 1 |
Bromoeicosane | CCCCCCCCCCCCCCCCCCCCBr | 1 |
Bromoheptadecane | CCCCCCCCCCCCCCCCCBr | 1 |
Bromohexane | CCCCCCBr | 1 |
Bromooctadecane | CCCCCCCCCCCCCCCCCCBr | 1 |
Bromotridecane | CCCCCCCCCCCCCBr | 1 |
Bromoundecane | CCCCCCCCCCCBr | 1 |
Butyl acrylate | C=CC(=O)OCCCC | 1 |
Butyl glycidyl ether | CCCCOCC1CO1 | 1 |
C11-azlactone | CCCCCCCCCCCC1=NC(C)(C)C(=O)O1 | 1 |
C4-azlactone | CCCCC1=NC(C)(C)C(=O)O1 | 1 |
Cinnamic aldehyde | O=CC=Cc1ccccc1 | 1 |
Citral | CC(C)=CCCC(C)=CC=O | 1 |
Clorohexadecane | CCCCCCCCCCCCCCCCCl | 1 |
Cyclamen aldehyde | CC(C=O)Cc1ccc(C(C)C)cc1 | 1 |
Diethylacetaldehyde | CCC(C=O)CC | 1 |
Diethylenetriamine | NCCNCCN | 1 |
Dinocap | CC=CC(=O)Oc1c(C(C)CCCCCC)cc([N+](=O)[O-])cc1[N+](=O)[O-] | 1 |
Dipropylene triamine | NCCCNCCCN | 1 |
Dodecyl methanesulfonate | CCCCCCCCCCCCOS(C)(=O)=O | 1 |
Ethyl (3-endo)-8- methyl-8- azabicyclo[3,2,1]- octane-3-acetate | CCOC(=O)CC1CC2CCC(C1)N2C | 1 |
Ethyl acrylate | C=CC(=O)OCC | 1 |
Ethylene dimethacrylate | C=C(C)C(=O)OCCOC(=O)C(=C)C | 1 |
2-Methyl propenoic acid | C=C(C)C(=O)O | 1 |
Eugenol | C=CCc1ccc(O)c(OC)c1 | 1 |
Hydroxycitronellal | CC(CC=O)CCCC(C)(C)O | 1 |
Iododecane | CCCCCCCCCCCCI | 1 |
Iodohexadecane | CCCCCCCCCCCCCCCCI | 1 |
Iodononane | CCCCCCCCCI | 1 |
Iodotetradecane | CCCCCCCCCCCCCCI | 1 |
Isoeugenol | CC=Cc1ccc(O)c(OC)c1 | 1 |
Isononanoyl chloride | CC(C)CCCCCC(=O)Cl | 1 |
Isopropyl isoeugenol | CC=Cc1ccc(O)c(OC(C)C)c1 | 1 |
Isopropyl myristate | CCCCCCCCCCCCCC(=O)OC(C)C | 1 |
Linalool aldehyde | C=CC(C)(O)CCC=C(C)C=O | 1 |
Linoleic acid | CCCCCC=CCC=CCCCCCCCC(=O)O | 1 |
Methyl 2-nonynoate | CCCCCCC#CC(=O)OC | 1 |
Methyl acrylate | C=CC(=O)OC | 1 |
Methyl hexadec-1-ene-1- sulfonate | CCCCCCCCCCCCCCC=CS(=O)(=O)OC | 1 |
m-Phenylenebis-(methylamine) | CNc1cccc(NC)c1 | 1 |
N-(4-Methoxyphenyl)-3-oxobutanamide | COc1ccc(NC(=O)CC(C)=O)cc1 | 1 |
Nonanoyl chloride | CCCCCCCCC(=O)Cl | 1 |
Norbornene fluoroalcohol | FOC1=C2CCC(C2)C1 | 1 |
Octanol | CCCCCCCCO | 1 |
Oleic acid | CCCCCCCCC=CCCCCCCCC(=O)O | 1 |
(4E)-4-(Ethoxymethylene)-2-phenyl-1,3-oxazol-5(4H)-one | CCOC=C1N=C(c2ccccc2)OC1=O | 1 |
Phenyl benzoate | O=C(Oc1ccccc1)c1ccccc1 | 1 |
Undecylenic acid | C=CCCCCCCCCC(=O)O | 1 |
Veratraldehyde | COc1ccc(C=O)cc1OC | 1 |
(2E,4E)-2,4-Hexadienal | CC=CC=CC=O | 1 |
1-(2',3',4',5'-Tetramethylphenyl)butane-1,3-dione | CC(=O)CC(=O)c1cc(C)c(C)c(C)c1C | 1 |
1-(p-methoxyphenyl)-1- penten-3-one | CCC(=O)C=Cc1ccc(OC)cc1 | 1 |
1,2-Diaminocyclohexane | NC1CCCCC1N | 1 |
1,4-Dihydroquinone | Oc1ccc(O)cc1 | 1 |
12-Bromododecanoic acid | O=C(O)CCCCCCCCCCCBr | 1 |
1-Chloromethyl- pyrene | ClCc1ccc2ccc3cccc4ccc1c2c34 | 1 |
1-Phenyl-1,2-propanedione | CC(=O)C(=O)c1ccccc1 | 1 |
2-(4-tert-Amylcyclohexyl)acetaldehyde | CCC(C)(C)C1CCC(CC=O)CC1 | 1 |
2,2,6,6-Tetramethyl-heptane-3,5-dione | CC(C)(C)C(=O)CC(=O)C(C)(C)C | 1 |
2,2-bis-[4-(2-hydroxy-3methacryloxypropoxy)phenyl)]-propane | C=C(C)C(=O)OCC(O)COc1ccc(C(C)(C)c2ccc(OCC(O)COC(=O)C(=C)C)cc2)cc1 | 1 |
2,4,6-Trichloro- 1,3,5-triazine | Clc1nc(Cl)nc(Cl)n1 | 1 |
2,4-Dichloro-pyrimidine | Clc1ccnc(Cl)n1 | 1 |
2,4-Dinitrobenzene sulfonic acid | O=[N+]([O-])c1ccc(S(=O)(=O)O)c([N+](=O)[O-])c1 | 1 |
2,4-Heptadienal | CCC=CC=CC=O | 1 |
2,5-Diaminotoluene | Cc1cc(N)ccc1N | 1 |
2,6,6-Trimethyl-1,3-cyclohexadiene-1-carbaldehyde | CC1=C(C=O)C(C)(C)CC=C1 | 1 |
2,6-Dimethoxy-4-methyl-8-nitro-5-[3-(trifluoromethyl)-phenoxy]quinoline | COc1cc(C)c2c(Oc3cccc(C(F)(F)F)c3)c(OC)cc([N+](=O)[O-])c2n1 | 1 |
2-Amino-di- phenylamine | Nc1ccccc1Nc1ccccc1 | 1 |
2-Chloro-1-[(3- fluorophenyl)- methoxy]-4-nitrobenzene | O=[N+]([O-])c1ccc(OCc2cccc(F)c2)c(Cl)c1 | 1 |
2-Methyl-4H-3,1-benzoxazin-4-one | Cc1nc2ccccc2c(=O)o1 | 1 |
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