smiles stringlengths 1 98 | Compound ID stringlengths 3 49 | ESOL predicted log solubility in mols per litre float64 -9.7 0.83 | Minimum Degree int64 0 2 | Molecular Weight float64 16 781 | Number of H-Bond Donors int64 0 6 | Number of Rings int64 0 8 | Number of Rotatable Bonds int64 0 23 | Polar Surface Area float64 0 203 | measured log solubility in mols per litre float64 -11.6 1.58 |
|---|---|---|---|---|---|---|---|---|---|
CCCCN(C)C(=O)Nc1ccc(Cl)c(Cl)c1 | Neburon | -4.157 | 1 | 275.179 | 1 | 1 | 4 | 32.34 | -4.77 |
O=N(=O)c1ccccc1 | Nitrobenzene | -2.288 | 1 | 123.111 | 0 | 1 | 1 | 43.14 | -1.8 |
Ic1ccccc1 | Iodobenzene | -3.8 | 1 | 204.01 | 0 | 1 | 0 | 0 | -3.01 |
COc1ccccc1OCC(O)COC(N)=O | Methocarbamol | -1.428 | 1 | 241.243 | 2 | 1 | 6 | 91.01 | -0.985 |
CCCCOCN(C(=O)CCl)c1c(CC)cccc1CC | butachlor | -4.347 | 1 | 311.853 | 0 | 1 | 9 | 29.54 | -4.19 |
Oc1cccc(Cl)c1Cl | 2,3-Dichlorophenol | -3.144 | 1 | 163.003 | 1 | 1 | 0 | 20.23 | -1.3 |
CCC(=O)Nc1ccc(Cl)c(Cl)c1 | Propanil | -3.644 | 1 | 218.083 | 1 | 1 | 2 | 29.1 | -3 |
Cc1ccc(N)cc1 | p-Methylaniline | -1.954 | 1 | 107.156 | 1 | 1 | 0 | 26.02 | -1.21 |
c1ccccc1(OC(=O)NC) | Metolcarb | -1.947 | 1 | 151.165 | 1 | 1 | 1 | 38.33 | -1.803 |
Cc1cccc(C)c1C | 1,2,3-Trimethylbenzene | -3.312 | 1 | 120.195 | 0 | 1 | 0 | 0 | -3.2 |
CNC(=O)Oc1ccc(N(C)C)c(C)c1 | Aminocarb | -2.677 | 1 | 208.261 | 1 | 1 | 2 | 41.57 | -2.36 |
Oc1c(Br)cc(C#N)cc1Br | bromoxynil | -3.793 | 1 | 276.915 | 1 | 1 | 0 | 44.02 | -3.33 |
Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl | Pentachlorophenol | -4.835 | 1 | 266.338 | 1 | 1 | 0 | 20.23 | -4.28 |
NC(=O)NCc1ccccc1 | benzylurea | -1.509 | 1 | 150.181 | 2 | 1 | 2 | 55.12 | -0.95 |
CN(C)C(=O)Nc1ccc(C)c(Cl)c1 | Chlortoluron | -3.048 | 1 | 212.68 | 1 | 1 | 1 | 32.34 | -3.483 |
CON(C)C(=O)Nc1ccc(Cl)c(Cl)c1 | Linuron | -3.581 | 1 | 249.097 | 1 | 1 | 2 | 41.57 | -3.592 |
CS(=O)(=O)c1ccc(cc1)C(O)C(CO)NC(=O)C(Cl)Cl | Thiamphenicol | -1.936 | 1 | 356.227 | 3 | 1 | 6 | 103.7 | -2.154 |
Oc1ccc(cc1)N(=O)=O | p-Nitrophenol | -2.318 | 1 | 139.11 | 1 | 1 | 1 | 63.37 | -0.74 |
Nc1ccccc1N(=O)=O | o-Nitroaniline | -2.277 | 1 | 138.126 | 1 | 1 | 1 | 69.16 | -1.96 |
Cc1c(cccc1N(=O)=O)N(=O)=O | 2,6-Dinitrotoluene | -2.553 | 1 | 182.135 | 0 | 1 | 2 | 86.28 | -3 |
c1(Br)c(Br)cc(Br)cc1 | 1,2,4-tribromobenzene | -5.144 | 1 | 314.802 | 0 | 1 | 0 | 0 | -4.5 |
c1(O)c(C)ccc(C(C)C)c1 | Carvacrol | -3.224 | 1 | 150.221 | 1 | 1 | 1 | 20.23 | -2.08 |
CN(C)C=Nc1ccc(Cl)cc1C | chlordimeform | -3.164 | 1 | 196.681 | 0 | 1 | 2 | 15.6 | -2.86 |
Nc1ccc(cc1)N(=O)=O | p-Nitroaniline | -1.936 | 1 | 138.126 | 1 | 1 | 1 | 69.16 | -2.37 |
Clc1ccccc1 | Chlorobenzene | -2.975 | 1 | 112.559 | 0 | 1 | 0 | 0 | -2.38 |
Brc1ccc(I)cc1 | p-Bromoiodobenzene | -4.754 | 1 | 282.906 | 0 | 1 | 0 | 0 | -4.56 |
CCCCCc1ccccc1 | Pentylbenzene | -3.899 | 1 | 148.249 | 0 | 1 | 4 | 0 | -4.64 |
Oc1ccc(Cl)c(Cl)c1 | 3,4-Dichlorophenol | -3.352 | 1 | 163.003 | 1 | 1 | 0 | 20.23 | -1.25 |
CCN(CC)c1ccccc1 | N,N-Diethylaniline | -3.16 | 1 | 149.237 | 0 | 1 | 3 | 3.24 | -3.03 |
Fc1cccc(F)c1 | 1,3-Difluorobenzene | -2.636 | 1 | 114.094 | 0 | 1 | 0 | 0 | -2 |
CC(C)(C)Cc1ccccc1 | t-Pentylbenzene | -3.867 | 1 | 148.249 | 0 | 1 | 1 | 0 | -4.15 |
Clc1ccccc1I | o-Chloroiodobenzene | -4.384 | 1 | 238.455 | 0 | 1 | 0 | 0 | -3.54 |
Cc1cccc(C)c1O | 2,6-Dimethylphenol | -2.589 | 1 | 122.167 | 1 | 1 | 0 | 20.23 | -1.29 |
COP(=S)(OC)Oc1ccc(cc1Cl)N(=O)=O | Dicapthon | -4.188 | 1 | 297.656 | 0 | 1 | 5 | 70.83 | -4.31 |
CCc1cccc(C)c1N(C(C)COC)C(=O)CCl | Metolachlor | -3.431 | 1 | 283.799 | 0 | 1 | 6 | 29.54 | -2.73 |
OCc1ccccc1 | Phenylmethanol | -1.699 | 1 | 108.14 | 1 | 1 | 1 | 20.23 | -0.4 |
Oc1ccc(Br)cc1 | 4-Bromophenol | -3.132 | 1 | 173.009 | 1 | 1 | 0 | 20.23 | -1.09 |
O=N(=O)c1cc(cc(c1)N(=O)=O)N(=O)=O | 1,3,5-Trinitrobenzene | -2.324 | 1 | 213.105 | 0 | 1 | 3 | 129.42 | -2.89 |
Brc1ccc(Br)cc1 | 1,4-Dibromobenzene | -4.298 | 1 | 235.906 | 0 | 1 | 0 | 0 | -4.07 |
Clc1ccc(Cl)cc1 | 1,4-Dichlorobenzene | -3.558 | 1 | 147.004 | 0 | 1 | 0 | 0 | -3.27 |
Clc1cc(Cl)cc(Cl)c1 | 1,3,5-Trichlorobenzene | -4.159 | 1 | 181.449 | 0 | 1 | 0 | 0 | -4.48 |
O=Cc1ccccc1 | Benzaldehyde | -1.999 | 1 | 106.124 | 0 | 1 | 1 | 17.07 | -1.19 |
NC(=N)NS(=O)(=O)c1ccc(N)cc1 | sulfaguanidine | -0.706 | 1 | 214.25 | 4 | 1 | 2 | 122.06 | -1.99 |
COC(=O)c1ccc(O)cc1 | Methylparaben | -2.441 | 1 | 152.149 | 1 | 1 | 1 | 46.53 | -1.827 |
Cc1ccc(O)c(C)c1 | 2,4-Dimethylphenol | -2.621 | 1 | 122.167 | 1 | 1 | 0 | 20.23 | -1.19 |
Clc1cccc(c1)N(=O)=O | m-Chloronitrobenzene | -2.901 | 1 | 157.556 | 0 | 1 | 1 | 43.14 | -2.77 |
FC(F)(F)c1ccccc1 | Benzyltrifluoride | -3.099 | 1 | 146.111 | 0 | 1 | 0 | 0 | -2.51 |
CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCC | Dihexyl phthalate | -5.758 | 1 | 334.456 | 0 | 1 | 12 | 52.6 | -6.144 |
COC(=O)c1ccccc1C(=O)OC | Dimethyl phthalate | -2.347 | 1 | 194.186 | 0 | 1 | 2 | 52.6 | -1.66 |
Clc1cc(Cl)c(Cl)cc1Cl | 1,2,4,5-Tetrachlorobenzene | -4.621 | 1 | 215.894 | 0 | 1 | 0 | 0 | -5.56 |
Nc1ccccc1Cl | o-Chloroaniline | -2.392 | 1 | 127.574 | 1 | 1 | 0 | 26.02 | -1.52 |
COc1cccc(Cl)c1 | 3-Chloroanisole | -3.057 | 1 | 142.585 | 0 | 1 | 1 | 9.23 | -2.78 |
Oc1ccc(C=O)cc1 | p-Hydroxybenzaldehyde | -2.003 | 1 | 122.123 | 1 | 1 | 1 | 37.3 | -0.96 |
Fc1ccccc1Br | o-Fluorobromobenzene | -3.467 | 1 | 175 | 0 | 1 | 0 | 0 | -2.7 |
Oc1ccc(Cl)cc1Cl | 2,4-Dichlorophenol | -3.22 | 1 | 163.003 | 1 | 1 | 0 | 20.23 | -1.55 |
Cc1ccccc1N | o-Toluidine | -1.922 | 1 | 107.156 | 1 | 1 | 0 | 26.02 | -2.21 |
c1(OC)ccc(CC=C)cc1 | Estragole | -3.074 | 1 | 148.205 | 0 | 1 | 3 | 9.23 | -2.92 |
CN(C)C(=O)Nc1cccc(OC(=O)NC(C)(C)C)c1 | karbutilate | -2.655 | 1 | 279.34 | 2 | 1 | 2 | 70.67 | -2.93 |
Clc1ccccc1Cl | 1,2-Dichlorobenzene | -3.482 | 1 | 147.004 | 0 | 1 | 0 | 0 | -3.05 |
Nc1cccc(c1)N(=O)=O | m-Nitroaniline | -1.936 | 1 | 138.126 | 1 | 1 | 1 | 69.16 | -2.19 |
Oc1cc(Cl)cc(Cl)c1Cl | 2,3,5-Trichlorophenol | -3.78 | 1 | 197.448 | 1 | 1 | 0 | 20.23 | -2.67 |
Nc1ccccc1 | Aniline | -1.632 | 1 | 93.129 | 1 | 1 | 0 | 26.02 | -0.41 |
Brc1cc(Br)cc(Br)c1 | 1,3,5-Tribromobenzene | -5.27 | 1 | 314.802 | 0 | 1 | 0 | 0 | -5.6 |
COP(=S)(OC)Oc1cc(Cl)c(Cl)cc1Cl | Ronnel | -5.247 | 1 | 321.549 | 0 | 1 | 4 | 27.69 | -5.72 |
COc1cc(CC=C)ccc1O | Eugenol | -2.675 | 1 | 164.204 | 1 | 1 | 3 | 29.46 | -1.56 |
Clc1c(Cl)c(Cl)c(N(=O)=O)c(Cl)c1Cl | Quintozene | -5.098 | 1 | 295.336 | 0 | 1 | 1 | 43.14 | -5.82 |
COC(=O)c1cc(O)c(O)c(O)c1 | methyl gallate | -1.913 | 1 | 184.147 | 3 | 1 | 1 | 86.99 | -1.24 |
Fc1cccc(Br)c1 | m-Fluorobromobenzene | -3.467 | 1 | 175 | 0 | 1 | 0 | 0 | -2.67 |
Clc1ccc(Br)cc1 | p-Chlorobromobenzene | -3.928 | 1 | 191.455 | 0 | 1 | 0 | 0 | -3.63 |
COc1ccccc1N(=O)=O | o-Nitroanisole | -2.346 | 1 | 153.137 | 0 | 1 | 2 | 52.37 | -1.96 |
CCC(C)c1cc(cc(N(=O)=O)c1O)N(=O)=O | Dinoseb | -3.715 | 1 | 240.215 | 1 | 1 | 4 | 106.51 | -3.38 |
COc1ccccc1O | Guaiacol | -1.941 | 1 | 124.139 | 1 | 1 | 1 | 29.46 | -1.96 |
Oc1ccc(Cl)c(Cl)c1Cl | 2,3,4-Trichlorophenol | -3.705 | 1 | 197.448 | 1 | 1 | 0 | 20.23 | -2.67 |
COc1ccccc1 | Anisole | -2.368 | 1 | 108.14 | 0 | 1 | 1 | 9.23 | -1.85 |
CCc1ccc(C)cc1 | 4-Ethyltoluene | -3.328 | 1 | 120.195 | 0 | 1 | 1 | 0 | -3.11 |
O=N(=O)c1cccc(c1)N(=O)=O | 1,3-Dinitrobenzene | -2.281 | 1 | 168.108 | 0 | 1 | 2 | 86.28 | -2.29 |
Nc1ccc(Cl)cc1 | p-Chloroaniline | -2.392 | 1 | 127.574 | 1 | 1 | 0 | 26.02 | -1.66 |
CC(C)(C)c1ccccc1 | t-Butylbenzene | -3.554 | 1 | 134.222 | 0 | 1 | 0 | 0 | -3.66 |
Brc1ccccc1 | Bromobenzene | -3.345 | 1 | 157.01 | 0 | 1 | 0 | 0 | -2.55 |
CCOC(=O)c1ccc(O)cc1 | Ethyl-p-hydroxybenzoate | -2.761 | 1 | 166.176 | 1 | 1 | 2 | 46.53 | -2.35 |
COC(=O)c1ccccc1 | Methyl benzoate | -2.462 | 1 | 136.15 | 0 | 1 | 1 | 26.3 | -1.85 |
CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1 | Diuron | -3.301 | 1 | 233.098 | 1 | 1 | 1 | 32.34 | -3.8 |
Oc1ccccc1Cl | 2-Chlorophenol | -2.553 | 1 | 128.558 | 1 | 1 | 0 | 20.23 | -1.06 |
CCOc1ccccc1 | Phenetole | -2.66 | 1 | 122.167 | 0 | 1 | 2 | 9.23 | -2.33 |
CCOC(=O)C=Cc1ccccc1 | ethyl cinnamate | -3.098 | 1 | 176.215 | 0 | 1 | 3 | 26.3 | -3 |
Cc1ccc(cc1)S(=O)(=O)N | p-Toluenesulfonamide | -1.815 | 1 | 171.221 | 1 | 1 | 1 | 60.16 | -1.74 |
CC(OC(=O)Nc1cccc(Cl)c1)C#C | Chlorbufam | -3.629 | 1 | 223.659 | 1 | 1 | 2 | 38.33 | -2.617 |
CCOP(=S)(OCC)Oc1ccc(cc1)S(C)=O | fensulfothion | -3.283 | 1 | 308.361 | 0 | 1 | 7 | 44.76 | -2.3 |
Cc1ccc(C)c(C)c1 | 1,2,4-Trimethylbenzene | -3.343 | 1 | 120.195 | 0 | 1 | 0 | 0 | -3.31 |
Oc1cc(Cl)c(Cl)cc1Cl | 2,4,5-Trichlorophenol | -3.78 | 1 | 197.448 | 1 | 1 | 0 | 20.23 | -2.21 |
NNc1ccccc1 | Phenylhydrazine | -1.866 | 1 | 108.144 | 2 | 1 | 1 | 38.05 | 0.07 |
Oc1c(Cl)ccc(Cl)c1Cl | 2,3,6-Trichlorophenol | -3.572 | 1 | 197.448 | 1 | 1 | 0 | 20.23 | -2.64 |
Brc1cccc(Br)c1 | 1,3-Dibromobenzene | -4.298 | 1 | 235.906 | 0 | 1 | 0 | 0 | -3.54 |
CC(=O)Nc1ccccc1 | Acetanilide | -1.857 | 1 | 135.166 | 1 | 1 | 1 | 29.1 | -1.33 |
CC(=O)c1ccccc1 | Acetophenone | -2.078 | 1 | 120.151 | 0 | 1 | 1 | 17.07 | -1.28 |
CCCOC(=O)c1ccc(N)cc1 | Risocaine | -2.709 | 1 | 179.219 | 1 | 1 | 3 | 52.32 | -2.452 |
CCOC(=O)c1ccccc1 | Ethyl benzoate | -2.775 | 1 | 150.177 | 0 | 1 | 2 | 26.3 | -2.32 |
CON(C)C(=O)Nc1ccc(Cl)cc1 | Monolinuron | -2.948 | 1 | 214.652 | 1 | 1 | 2 | 41.57 | -2.57 |
Cc1ccc(Br)cc1 | 4-Bromotoluene | -3.667 | 1 | 171.037 | 0 | 1 | 0 | 0 | -3.19 |
CCCCN(CC)c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O | Benfluralin | -5.205 | 1 | 335.282 | 0 | 1 | 7 | 89.52 | -5.53 |
Subsets and Splits
Extract SMILES and Solubility
This query extracts SMILES strings and their predicted solubility, providing basic data retrieval rather than deep insights.