smiles
stringlengths 1
98
| Compound ID
stringlengths 3
49
| ESOL predicted log solubility in mols per litre
float64 -9.7
1.09
| Minimum Degree
int64 0
2
| Molecular Weight
float64 16
781
| Number of H-Bond Donors
int64 0
11
| Number of Rings
int64 0
8
| Number of Rotatable Bonds
int64 0
23
| Polar Surface Area
float64 0
269
| measured log solubility in mols per litre
float64 -11.6
1.58
|
|---|---|---|---|---|---|---|---|---|---|
CCC(C)C1(CC(Br)=C)C(=O)NC(=O)NC1=O | butallylonal | -2.766 | 1 | 303.156 | 2 | 1 | 4 | 75.27 | -2.647 |
CC1(C)C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C | Fenpropathrin | -6.15 | 1 | 349.43 | 0 | 3 | 5 | 59.32 | -6.025 |
COC(C)(C)CCCC(C)CC=CC(C)=CC(=O)OC(C)C | Methoprene | -4.795 | 1 | 310.478 | 0 | 0 | 10 | 35.53 | -5.19 |
CCOC(=O)CC | Ethyl propionate | -1.191 | 1 | 102.133 | 0 | 0 | 2 | 26.3 | -0.66 |
CSc1nc(NC(C)C)nc(NC(C)C)n1 | Prometryn | -3.693 | 1 | 241.364 | 2 | 1 | 5 | 62.73 | -4.1 |
CC(C#C)N(C)C(=O)Nc1ccc(Cl)cc1 | Buturon | -3.199 | 1 | 236.702 | 1 | 1 | 2 | 32.34 | -3.9 |
Cc1cc2ccccc2cc1C | 2,3-Dimethylnaphthalene | -4.116 | 1 | 156.228 | 0 | 2 | 0 | 0 | -4.72 |
Clc1ccc(cc1)c2cc(Cl)ccc2Cl | 2,4',5-PCB | -5.762 | 1 | 257.547 | 0 | 2 | 1 | 0 | -6.25 |
Clc1ccc(c(Cl)c1)c2cc(Cl)c(Cl)c(Cl)c2Cl | 2,3',4,4',5-PCB | -7.343 | 1 | 360.882 | 0 | 2 | 1 | 0 | -7.39 |
NC(N)=NC#N | 2-cyanoguanidine | 0.361 | 1 | 84.082 | 2 | 0 | 0 | 88.19 | -0.31 |
ClC(Cl)(Cl)N(=O)=O | Chloropicrin | -1.866 | 1 | 164.375 | 0 | 0 | 0 | 43.14 | -2 |
Clc1cccc(Cl)c1c2ccccc2 | 2,6-PCB | -4.984 | 1 | 223.102 | 0 | 2 | 1 | 0 | -5.21 |
COc1ccc(C=O)cc1 | p-Methoxybenzaldehyde | -2.252 | 1 | 136.15 | 0 | 1 | 2 | 26.3 | -1.49 |
CC(=O)Nc1ccc(cc1)N(=O)=O | 4-Nitroacetanilide | -2.219 | 1 | 180.163 | 1 | 1 | 2 | 72.24 | -2.692 |
CCCCCCC(=O)OCC | Ethyl heptanoate | -2.608 | 1 | 158.241 | 0 | 0 | 6 | 26.3 | -2.74 |
CC(=O)Nc1ccc(O)cc1 | p-Hydroxyacetanilide | -1.495 | 1 | 151.165 | 2 | 1 | 1 | 49.33 | -1.03 |
c2ccc1[nH]ncc1c2 | indazole | -2.34 | 2 | 118.139 | 1 | 2 | 0 | 28.68 | -2.16 |
CC5(C)OC4CC3C2CCC1=CC(=O)C=CC1(C)C2(F)C(O)CC3(C)C4(O5)C(=O)CO | triamcinolone acetonide | -3.928 | 1 | 434.504 | 2 | 5 | 2 | 93.06 | -4.31 |
Nc2nc1[nH]cnc1c(=O)[nH]2 | guanine | -0.67 | 1 | 151.129 | 3 | 2 | 0 | 100.45 | -3.583 |
COC(=O)C | Methyl acetate | -0.416 | 1 | 74.079 | 0 | 0 | 0 | 26.3 | 0.46 |
CC34CCC1C(CCC2CC(=O)CCC12C)C3CCC4O | Stanolone | -3.882 | 1 | 290.447 | 1 | 4 | 0 | 37.3 | -4.743 |
CCCC(O)C=C | 1-Hexene-3-ol | -1.199 | 1 | 100.161 | 1 | 0 | 3 | 20.23 | -0.59 |
OC(C1=CC2C5C(C1C2=C(c3ccccc3)c4ccccn4)C(=O)NC5=O)(c6ccccc6)c7ccccn7 | norbormide | -4.238 | 1 | 511.581 | 2 | 7 | 5 | 92.18 | -3.931 |
CCCCOCCCC | Dibutyl ether | -2.135 | 1 | 130.231 | 0 | 0 | 6 | 9.23 | -1.85 |
CCCCCCCCCCCCO | 1-Dodecanol | -3.523 | 1 | 186.339 | 1 | 0 | 10 | 20.23 | -4.8 |
CCN2c1nc(N(C)(CCO))ccc1NC(=O)c3cccnc23 | RTI 6 | -3.335 | 1 | 313.361 | 2 | 3 | 4 | 81.59 | -3.36 |
CCCC(C)(C)O | 2-Methyl-2-pentanol | -1.308 | 1 | 102.177 | 1 | 0 | 2 | 20.23 | -0.49 |
Nc1nc(=O)[nH]cc1F | Flucytosine | -0.132 | 1 | 129.094 | 2 | 1 | 0 | 71.77 | -0.972 |
CCCCOc1ccc(C(=O)OCC)c(c1)N(CC)CC | stadacaine | -5.128 | 1 | 293.407 | 0 | 1 | 9 | 38.77 | -3.84 |
CCCCCC(C)(C)O | 2-Methyl-2-heptanol | -2.017 | 1 | 130.231 | 1 | 0 | 4 | 20.23 | -1.72 |
Cc1c(C)c(C)c(C)c(C)c1C | Hexamethylbenzene | -4.361 | 1 | 162.276 | 0 | 1 | 0 | 0 | -5.23 |
CC(C)c1ccc(C)cc1O | Thymol | -3.129 | 1 | 150.221 | 1 | 1 | 1 | 20.23 | -2.22 |
c2cnc1ncncc1n2 | Pteridine | -0.906 | 2 | 132.126 | 0 | 2 | 0 | 51.56 | 0.02 |
CCOP(=S)(OCC)Oc1ccc(cc1)N(=O)=O | Parathion | -3.949 | 1 | 291.265 | 0 | 1 | 7 | 70.83 | -4.66 |
C | Methane | -0.636 | 0 | 16.043 | 0 | 0 | 0 | 0 | -0.9 |
c2ccc1NCCc1c2 | indoline | -2.195 | 2 | 119.167 | 1 | 2 | 0 | 12.03 | -1.04 |
O=N(=O)c1cccc2ccccc12 | 1-Nitronapthalene | -3.414 | 1 | 173.171 | 0 | 2 | 1 | 43.14 | -3.54 |
CCC(C)C(=O)C | 3-Methyl-2-pentanone | -1.266 | 1 | 100.161 | 0 | 0 | 2 | 17.07 | -0.67 |
Nc1nc(O)nc2nc[nH]c12 | isoguanine | -1.74 | 1 | 151.129 | 3 | 2 | 0 | 100.71 | -3.401 |
OC(CC(c1ccccc1)c3c(O)c2ccccc2oc3=O)c4ccc(cc4)c5ccc(Br)cc5 | bromadiolone | -7.877 | 1 | 527.414 | 2 | 5 | 6 | 70.67 | -4.445 |
CN(=O)=O | Nitromethane | -0.042 | 1 | 61.04 | 0 | 0 | 0 | 43.14 | 0.26 |
CC(C)N(C(C)C)C(=O)SCC(Cl)=C(Cl)Cl | Triallate | -4.578 | 1 | 304.67 | 0 | 0 | 4 | 20.31 | -4.88 |
C=CCCC=C | 1,5-Hexadiene | -2.112 | 1 | 82.146 | 0 | 0 | 3 | 0 | -2.68 |
c2ccc1[nH]ccc1c2 | Indole | -2.654 | 2 | 117.151 | 1 | 2 | 0 | 15.79 | -1.52 |
CC34CCC1C(CCC2=CC(=O)CCC12C)C3CCC4=O | Androstenedione | -3.393 | 1 | 286.415 | 0 | 4 | 0 | 34.14 | -3.69 |
CCCCC=C | 1-Hexene | -2.364 | 1 | 84.162 | 0 | 0 | 3 | 0 | -3.23 |
Cc1cccc(C)c1NC(=O)c2cc(c(Cl)cc2O)S(N)(=O)=O | Xipamide | -3.642 | 1 | 354.815 | 3 | 2 | 3 | 109.49 | -3.79 |
CCC1CCCCC1 | Ethylcyclohexane | -3.245 | 1 | 112.216 | 0 | 1 | 1 | 0 | -4.25 |
CCCCCCCC(=O)C | 2-Nonanone | -2.263 | 1 | 142.242 | 0 | 0 | 6 | 17.07 | -2.58 |
COC(=O)Nc2nc1ccc(cc1[nH]2)C(=O)c3ccccc3 | Mebendazole | -4.118 | 1 | 295.298 | 2 | 3 | 3 | 84.08 | -3.88 |
CC(C)OC(=O)Nc1cccc(Cl)c1 | Chloropham | -3.544 | 1 | 213.664 | 1 | 1 | 2 | 38.33 | -3.38 |
CCN2c1nc(Cl)ccc1N(C)C(=O)c3cccnc23 | RTI 12 | -3.446 | 1 | 288.738 | 0 | 3 | 1 | 49.33 | -4.114 |
CNC(=O)Oc1cccc2ccccc12 | Carbaryl | -3.087 | 1 | 201.225 | 1 | 2 | 1 | 38.33 | -3.224 |
C#C | Ethyne | -0.252 | 1 | 26.038 | 0 | 0 | 0 | 0 | 0.29 |
Cc1cncc(C)c1 | 3,5-Dimethylpyridine | -2.098 | 1 | 107.156 | 0 | 1 | 0 | 12.89 | 0.38 |
C1C=CCC=C1 | 1,4-Cyclohexadiene | -1.842 | 2 | 80.13 | 0 | 1 | 0 | 0 | -2.06 |
CCOC(=O)N(C)C(=O)CSP(=S)(OCC)OCC | Mecarbam | -3.738 | 1 | 329.38 | 0 | 0 | 8 | 65.07 | -2.518 |
CC(O)c1ccccc1 | 1-Phenylethanol | -1.919 | 1 | 122.167 | 1 | 1 | 1 | 20.23 | -0.92 |
CC(Cl)CCl | 1,2-Dichloropropane | -1.794 | 1 | 112.987 | 0 | 0 | 1 | 0 | -1.6 |
CCCC=C(CC)C=O | 2-Ethyl-2-hexanal | -2.081 | 1 | 126.199 | 0 | 0 | 4 | 17.07 | -2.46 |
CCOP(=S)(OCC)SCCSCC | Disulfoton | -3.975 | 1 | 274.413 | 0 | 0 | 9 | 18.46 | -4.23 |
CC(=O)OC3(C)CCC4C2CCC1=CC(=O)CCC1(C)C2CCC34C | methyltestosterone acetate | -4.863 | 1 | 344.495 | 0 | 4 | 1 | 43.37 | -5.284 |
Clc1ccc(cc1)c2c(Cl)cccc2Cl | 2,4,6-PCB | -5.604 | 1 | 257.547 | 0 | 2 | 1 | 0 | -6.14 |
Fc1cccc(F)c1C(=O)NC(=O)Nc2ccc(Cl)cc2 | difluron | -4.692 | 1 | 310.687 | 2 | 2 | 2 | 58.2 | -6.02 |
Oc1cc(Cl)ccc1Oc2ccc(Cl)cc2Cl | Triclosan | -5.645 | 1 | 289.545 | 1 | 2 | 2 | 29.46 | -4.46 |
c1(C(=O)OCCCCCC(C)(C))c(C(=O)OCCCCCC(C)(C))cccc1 | diisooctyl phthalate | -7.117 | 1 | 390.564 | 0 | 1 | 14 | 52.6 | -6.637 |
CC12CC(O)C3C(CCC4=CC(=O)CCC34C)C2CCC1C(=O)CO | Corticosterone | -3.454 | 1 | 346.467 | 2 | 4 | 2 | 74.6 | -3.24 |
Cc1cc(C)cc(C)c1 | 1,3,5-Trimethylbenzene | -3.375 | 1 | 120.195 | 0 | 1 | 0 | 0 | -3.4 |
CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC | dioctyl phthalate | -7.148 | 1 | 390.564 | 0 | 1 | 16 | 52.6 | -5.115 |
CCCCCCCCCCCCCCCO | 1-Pentadecanol | -4.586 | 1 | 228.42 | 1 | 0 | 13 | 20.23 | -6.35 |
Clc1cccc(Cl)c1c2c(Cl)cccc2Cl | 2,2',6,6'-PCB | -5.915 | 1 | 291.992 | 0 | 2 | 1 | 0 | -7.39 |
O=C1NC(=O)NC(=O)C1(C)C | 5,5-Dimethylbarbituric acid | -0.556 | 1 | 156.141 | 2 | 1 | 0 | 75.27 | -1.742 |
CC(C)I | 2-Iodopropane | -2.486 | 1 | 169.993 | 0 | 0 | 0 | 0 | -2.09 |
O=N(=O)c1ccccc1N(=O)=O | 1,2-Dinitrobenzene | -2.281 | 1 | 168.108 | 0 | 1 | 2 | 86.28 | -3.1 |
CC(C)C(=O)C | 3-Methyl-2-butanone | -0.912 | 1 | 86.134 | 0 | 0 | 1 | 17.07 | -0.12 |
CCCCCCCCCCCCCCCC | Hexadecane | -6.159 | 1 | 226.448 | 0 | 0 | 13 | 0 | -8.4 |
CC12CCC(CC1)C(C)(C)O2 | 1,8-Cineole | -2.579 | 1 | 154.253 | 0 | 3 | 0 | 9.23 | -1.74 |
Cc2cccc3sc1nncn1c23 | Tricyclazole | -2.868 | 1 | 189.243 | 0 | 3 | 0 | 30.19 | -2.07 |
CCCCCCC(=O)C | 2-Octanone | -1.909 | 1 | 128.215 | 0 | 0 | 5 | 17.07 | -2.05 |
CCCCCCCCC(=O)OC | Methyl nonanoate | -2.962 | 1 | 172.268 | 0 | 0 | 7 | 26.3 | -3.38 |
Fc1ccc(F)cc1 | 1,4-Difluorobenzene | -2.636 | 1 | 114.094 | 0 | 1 | 0 | 0 | -1.97 |
O=C1N(C2CCC(=O)NC2=O)C(=O)c3ccccc13 | Thalidomide | -1.944 | 1 | 258.233 | 1 | 3 | 1 | 83.55 | -2.676 |
CCCN(CCC)c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O | Trifluralin | -5.205 | 1 | 335.282 | 0 | 1 | 7 | 89.52 | -5.68 |
CCO | Ethanol | 0.02 | 1 | 46.069 | 1 | 0 | 0 | 20.23 | 1.1 |
O=C2NC(=O)C1(CCCC1)C(=O)N2 | Cyclopentyl-5-spirobarbituric acid | -0.966 | 1 | 182.179 | 2 | 2 | 0 | 75.27 | -2.349 |
c1c(NC(=O)OC(C)C(=O)NCC)cccc1 | Carbetamide | -2.29 | 1 | 236.271 | 2 | 1 | 4 | 67.43 | -1.83 |
CC(C)=CC3C(C(=O)OCc2cccc(Oc1ccccc1)c2)C3(C)C | phenothrin | -6.763 | 1 | 350.458 | 0 | 3 | 6 | 35.53 | -5.24 |
CN(C)C(=O)NC1CCCCCCC1 | Cycluron | -2.629 | 1 | 198.31 | 1 | 1 | 1 | 32.34 | -2.218 |
ClC1(C2(Cl)C3(Cl)C4(Cl)C5(Cl)C1(Cl)C3(Cl)Cl)C5(Cl)C(Cl)(Cl)C24Cl | Mirex | -6.155 | 1 | 545.546 | 0 | 6 | 0 | 0 | -6.8 |
CCCCCCCCBr | 1-Bromooctane | -3.721 | 1 | 193.128 | 0 | 0 | 6 | 0 | -5.06 |
CCCCNC(=O)n1c(NC(=O)OC)nc2ccccc12 | Benomyl | -2.902 | 1 | 290.323 | 2 | 2 | 4 | 85.25 | -4.883 |
CN(C)c2c(C)n(C)n(c1ccccc1)c2=O | aminopyrine | -2.129 | 1 | 231.299 | 0 | 2 | 2 | 30.17 | -0.364 |
CCC(O)CC | 3-Pentanol | -0.97 | 1 | 88.15 | 1 | 0 | 2 | 20.23 | -0.24 |
Cc1ccc(cc1)N(=O)=O | p-Nitrotoluene | -2.64 | 1 | 137.138 | 0 | 1 | 1 | 43.14 | -2.49 |
CC(C)CCCO | 4-Methylpentanol | -1.381 | 1 | 102.177 | 1 | 0 | 3 | 20.23 | -1.14 |
CC34CCC1C(CCC2=CC(=O)CCC12O)C3CCC4(O)C#C | Norethisterone | -2.669 | 1 | 314.425 | 2 | 4 | 0 | 57.53 | -4.57 |
CC(C)OC(=O)C(O)(c1ccc(Br)cc1)c2ccc(Br)cc2 | bromopropylate | -5.833 | 1 | 428.12 | 1 | 2 | 4 | 46.53 | -4.93 |
Nc2cnn(c1ccccc1)c(=O)c2Cl | Pyrazon | -2.603 | 1 | 221.647 | 1 | 2 | 1 | 60.91 | -2.878 |
CCC(C)(C)O | 2-Methylbutan-2-ol | -0.954 | 1 | 88.15 | 1 | 0 | 1 | 20.23 | 0.15 |
Cc1ccc(O)cc1 | p-Cresol | -2.313 | 1 | 108.14 | 1 | 1 | 0 | 20.23 | -0.73 |