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
|
|---|---|---|---|---|---|---|---|---|---|
CCOP(=S)(OCC)SCSP(=S)(OCC)OCC
|
Ethion
| -5.471 | 1 | 384.487 | 0 | 0 | 12 | 36.92 | -5.54 |
CCC1(C(C)C)C(=O)NC(=O)NC1=O
|
probarbital
| -1.603 | 1 | 198.222 | 2 | 1 | 2 | 75.27 | -2.21 |
CC(=O)OCC(=O)C3(O)CCC4C2CCC1=CC(=O)CCC1(C)C2C(=O)CC34C
|
cortisone acetate
| -3.426 | 1 | 402.487 | 1 | 4 | 3 | 97.74 | -4.21 |
Cc1ncc(N(=O)=O)n1CCO
|
Metronidazole
| -0.859 | 1 | 171.156 | 1 | 1 | 3 | 81.19 | -1.22 |
Nc1ccc(Cl)cc1
|
p-Chloroaniline
| -2.392 | 1 | 127.574 | 1 | 1 | 0 | 26.02 | -1.66 |
CCCC(C)(C)CO
|
2,2-Dimethylpentanol
| -1.719 | 1 | 116.204 | 1 | 0 | 3 | 20.23 | -1.52 |
c1ccoc1
|
Furane
| -1.837 | 2 | 68.075 | 0 | 1 | 0 | 13.14 | -0.82 |
COCCCNc1nc(NC(C)C)nc(SC)n1
|
Methoproptryne
| -3.259 | 1 | 271.39 | 2 | 1 | 8 | 71.96 | -2.928 |
CN(C)C(=O)NC1CC2CC1C3CCCC23
|
Norea
| -2.47 | 1 | 222.332 | 1 | 3 | 1 | 32.34 | -3.171 |
CC(C)(C)c1ccccc1
|
t-Butylbenzene
| -3.554 | 1 | 134.222 | 0 | 1 | 0 | 0 | -3.66 |
CC(=O)CCC1C(=O)N(N(C1=O)c2ccccc2)c3ccccc3
|
kebuzone
| -2.645 | 1 | 322.364 | 0 | 3 | 5 | 57.69 | -3.27 |
CC(=O)OCC(=O)C3(O)CCC4C2CCC1=CC(=O)C=CC1(C)C2C(O)CC34C
|
prednisolone acetate
| -3.507 | 1 | 402.487 | 2 | 4 | 3 | 100.9 | -4.37 |
CCCOC
|
Methyl propyl ether
| -0.718 | 1 | 74.123 | 0 | 0 | 2 | 9.23 | -0.39 |
CC(C)OC(=O)C
|
Isopropyl acetate
| -1.191 | 1 | 102.133 | 0 | 0 | 1 | 26.3 | -0.55 |
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 |
O=C1N(COC(=O)CCC)C(=O)C(N1)(c2ccccc2)c3ccccc3
|
3-Butanoyloxymethylphenytoin
| -3.469 | 1 | 352.39 | 1 | 3 | 6 | 75.71 | -5.071 |
CCC(=O)OC3CCC4C2CCC1=CC(=O)CCC1(C)C2CCC34C
|
testosterone propionate
| -4.87 | 1 | 344.495 | 0 | 4 | 2 | 43.37 | -5.37 |
c1cc2ccc3ccc4ccc5ccc6ccc1c7c2c3c4c5c67
|
Coronene
| -6.885 | 2 | 300.36 | 0 | 7 | 0 | 0 | -9.332 |
O=c1[nH]cnc2[nH]ncc12
|
allopurinol
| -0.84 | 1 | 136.114 | 2 | 2 | 0 | 74.43 | -2.266 |
ClC=C
|
Chloroethylene
| -1.188 | 1 | 62.499 | 0 | 0 | 0 | 0 | -1.75 |
CN(C)C(=O)C(c1ccccc1)c2ccccc2
|
diphenamid
| -3.147 | 1 | 239.318 | 0 | 2 | 3 | 20.31 | -2.98 |
BrC(Br)(Br)Br
|
Tetrabromomethane
| -4.063 | 1 | 331.627 | 0 | 0 | 0 | 0 | -3.14 |
CCN2c1cc(N(C)C)cc(C)c1NC(=O)c3cccnc23
|
RTI 22
| -4.408 | 1 | 296.374 | 1 | 3 | 2 | 48.47 | -4.871 |
O=C1NC(=O)c2ccccc12
|
phthalimide
| -1.882 | 1 | 147.133 | 1 | 2 | 0 | 46.17 | -2.61 |
OC(c1ccc(Cl)cc1)(c2cncnc2)c3ccccc3Cl
|
Fenarimol
| -4.108 | 1 | 331.202 | 1 | 3 | 3 | 46.01 | -4.38 |
COC(=O)c1ccccc1
|
Methyl benzoate
| -2.462 | 1 | 136.15 | 0 | 1 | 1 | 26.3 | -1.85 |
Cn1ccc(=O)[nH]c1=O
|
1-methyluracil
| -0.375 | 1 | 126.115 | 1 | 1 | 0 | 54.86 | -0.807 |
CCCCC1C(=O)N(N(C1=O)c2ccc(O)cc2)c3ccccc3
|
oxyphenbutazone
| -3.739 | 1 | 324.38 | 1 | 3 | 5 | 60.85 | -3.73 |
Clc1ccc(Cl)c(c1)c2cccc(Cl)c2Cl
|
2,2',3,5'-PCB
| -6.155 | 1 | 291.992 | 0 | 2 | 1 | 0 | -6.47 |
CCC2NC(=O)c1cc(c(Cl)cc1N2)S(N)(=O)=O
|
Quinethazone
| -2.184 | 1 | 289.744 | 3 | 2 | 2 | 101.29 | -3.29 |
CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1
|
Diuron
| -3.301 | 1 | 233.098 | 1 | 1 | 1 | 32.34 | -3.8 |
C1CC=CC1
|
Cyclopentene
| -1.72 | 2 | 68.119 | 0 | 1 | 0 | 0 | -2.1 |
C1(=O)NC(=O)NC(=O)C1(O)C2(O)C(=O)NC(=O)NC2(=O)
|
alloxantin
| 0.919 | 1 | 286.156 | 6 | 2 | 1 | 191 | -1.99 |
CCCCCCCCC
|
Nonane
| -3.678 | 1 | 128.259 | 0 | 0 | 6 | 0 | -5.88 |
Oc1ccccc1Cl
|
2-Chlorophenol
| -2.553 | 1 | 128.558 | 1 | 1 | 0 | 20.23 | -1.06 |
c1cccc2c3c(C)cc4ccccc4c3ccc12
|
5-Methylchrysene
| -5.931 | 1 | 242.321 | 0 | 4 | 0 | 0 | -6.59 |
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 |
Cc1[nH]c(=O)n(c(=O)c1Cl)C(C)(C)C
|
Terbacil
| -3.033 | 1 | 216.668 | 1 | 1 | 0 | 54.86 | -2.484 |
Clc1ccccc1C2=NCC(=O)Nc3ccc(cc23)N(=O)=O
|
Clonazepam
| -3.707 | 1 | 315.716 | 1 | 3 | 2 | 84.6 | -3.499 |
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 |
CCCCCC(C)C
|
2-Methylheptane
| -3.308 | 1 | 114.232 | 0 | 0 | 4 | 0 | -5.08 |
CC1(C)C(C=C(Cl)C(F)(F)F)C1C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2
|
Cyhalothrin
| -6.905 | 1 | 449.856 | 0 | 3 | 6 | 59.32 | -8.176 |
CCCC1C(=O)N3N(C1=O)c2cc(C)ccc2N=C3N(C)C
|
Apazone
| -2.9 | 1 | 300.362 | 0 | 3 | 2 | 56.22 | -3.538 |
CN2C(=O)CN=C(c1ccccc1)c3cc(Cl)ccc23
|
Diazepam
| -4.05 | 1 | 284.746 | 0 | 3 | 1 | 32.67 | -3.754 |
CCC(O)C(C)C
|
2-Methyl-3-pentanol
| -1.308 | 1 | 102.177 | 1 | 0 | 2 | 20.23 | -0.7 |
CCOP(=S)(OCC)Oc1ccc(cc1)S(C)=O
|
fensulfothion
| -3.283 | 1 | 308.361 | 0 | 1 | 7 | 44.76 | -2.3 |
CC1(C)C2CCC1(C)C(O)C2
|
borneol
| -2.423 | 1 | 154.253 | 1 | 2 | 0 | 20.23 | -2.32 |
CC12CCC3C(CCC4=CC(=O)CCC34C)C2CCC1O
|
Testosterone
| -3.659 | 1 | 288.431 | 1 | 4 | 0 | 37.3 | -4.02 |
CCCCCCC
|
Heptane
| -2.97 | 1 | 100.205 | 0 | 0 | 4 | 0 | -4.53 |
Oc1cccc2ccccc12
|
1-Napthol
| -3.08 | 1 | 144.173 | 1 | 2 | 0 | 20.23 | -2.22 |
C/C1CCCCC1\C
|
cis-1,2-Dimethylcyclohexane
| -3.305 | 1 | 112.216 | 0 | 1 | 0 | 0 | -4.3 |
COc2cc1c(N)nc(nc1c(OC)c2OC)N3CCN(CC3)C(=O)OCC(C)(C)O
|
Trimazosin
| -3.958 | 1 | 435.481 | 2 | 3 | 6 | 132.5 | -3.638 |
C1Cc2c3c1cccc3cc4c2ccc5ccccc54
|
Cholanthrene
| -5.942 | 2 | 254.332 | 0 | 5 | 0 | 0 | -7.85 |
CC(=O)C3(C)CCC4C2C=C(C)C1=CC(=O)CCC1(C)C2CCC34C
|
Medrogestone
| -4.593 | 1 | 340.507 | 0 | 4 | 1 | 34.14 | -5.27 |
CCCCCC(=O)C
|
2-Heptanone
| -1.554 | 1 | 114.188 | 0 | 0 | 4 | 17.07 | -1.45 |
COP(=O)(NC(C)=O)SC
|
Acephate
| -0.416 | 1 | 183.169 | 1 | 0 | 3 | 55.4 | 0.54 |
CCCCSP(=O)(SCCCC)SCCCC
|
DEF
| -4.074 | 1 | 314.522 | 0 | 0 | 12 | 17.07 | -5.14 |
c1cC2C(=O)NC(=O)C2cc1
|
phthalamide
| -0.636 | 1 | 149.149 | 1 | 2 | 0 | 46.17 | -2.932 |
NS(=O)(=O)c2cc1c(NC(NS1(=O)=O)C(Cl)Cl)cc2Cl
|
Trichlomethiazide
| -2.98 | 1 | 380.662 | 3 | 2 | 2 | 118.36 | -2.68 |
CC=C(C)C
|
2-Methy-2-Butene
| -1.994 | 1 | 70.135 | 0 | 0 | 0 | 0 | -2.56 |
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 |
c1ccc2c(c1)cnc3ccccc23
|
phenanthridine
| -3.713 | 2 | 179.222 | 0 | 3 | 0 | 12.89 | -2.78 |
CCCC(C)(O)CC
|
3-Methyl-3-hexanol
| -1.663 | 1 | 116.204 | 1 | 0 | 3 | 20.23 | -0.98 |
CCCCCCCC
|
Octane
| -3.324 | 1 | 114.232 | 0 | 0 | 5 | 0 | -5.24 |
c1ccc2cc3ccccc3cc2c1
|
Anthracene
| -4.518 | 2 | 178.234 | 0 | 3 | 0 | 0 | -6.35 |
NNc1ccccc1
|
Phenylhydrazine
| -1.866 | 1 | 108.144 | 2 | 1 | 1 | 38.05 | 0.07 |
CCC=O
|
Propionaldehyde
| -0.394 | 1 | 58.08 | 0 | 0 | 1 | 17.07 | 0.58 |
C1CCCCCCC1
|
Cyclooctane
| -3.355 | 2 | 112.216 | 0 | 1 | 0 | 0 | -4.15 |
O=C1NC(=O)NC(=O)C1(CC=C)CC=C
|
5,5-Diallylbarbital
| -1.471 | 1 | 208.217 | 2 | 1 | 4 | 75.27 | -2.077 |
ClC(Cl)Cl
|
Trichloromethane
| -1.812 | 1 | 119.378 | 0 | 0 | 0 | 0 | -1.17 |
Sc1nccc(=O)[nH]1
|
thiouracil
| -0.992 | 1 | 128.156 | 2 | 1 | 0 | 45.75 | -2.273 |
Clc1ccc(CN(C2CCCC2)C(=O)Nc3ccccc3)cc1
|
Pencycuron
| -5.126 | 1 | 328.843 | 1 | 3 | 4 | 32.34 | -5.915 |
CC1=CCCCC1
|
1-Methylcyclohexene
| -2.574 | 1 | 96.173 | 0 | 1 | 0 | 0 | -3.27 |
CCCCC(CC)C=O
|
2-Ethylhexanal
| -2.232 | 1 | 128.215 | 0 | 0 | 5 | 17.07 | -2.13 |
COc2c1occc1c(OC)c3c(=O)cc(C)oc23
|
Khellin
| -3.603 | 1 | 260.245 | 0 | 3 | 2 | 61.81 | -3.021 |
O=C1NC(=O)NC(=O)C1(CC)CCC(C)C
|
5-Ethyl-5-(3-methylbutyl)barbital
| -2.312 | 1 | 226.276 | 2 | 1 | 4 | 75.27 | -2.658 |
c1ccc2c3c(ccc2c1)c4cccc5cccc3c45
|
Benzo(j)fluoranthene
| -6.007 | 2 | 252.316 | 0 | 5 | 0 | 0 | -8 |
CCC(CC)C=O
|
2-Ethylbutanal
| -1.523 | 1 | 100.161 | 0 | 0 | 3 | 17.07 | -1.52 |
CCCOCCC
|
Dipropyl ether
| -1.426 | 1 | 102.177 | 0 | 0 | 4 | 9.23 | -1.62 |
CCCCCCCCCCCCCCO
|
1-Tetradecanol
| -4.231 | 1 | 214.393 | 1 | 0 | 12 | 20.23 | -5.84 |
Oc1c(Cl)ccc(Cl)c1Cl
|
2,3,6-Trichlorophenol
| -3.572 | 1 | 197.448 | 1 | 1 | 0 | 20.23 | -2.64 |
NC(=O)N
|
Urea
| 0.832 | 1 | 60.056 | 2 | 0 | 0 | 69.11 | 0.96 |
CCCC#C
|
1-Pentyne
| -1.446 | 1 | 68.119 | 0 | 0 | 1 | 0 | -1.64 |
Brc1cccc(Br)c1
|
1,3-Dibromobenzene
| -4.298 | 1 | 235.906 | 0 | 1 | 0 | 0 | -3.54 |
CCCCCCCCCCCCCCCCCCO
|
1-Octadecanol
| -5.649 | 1 | 270.501 | 1 | 0 | 16 | 20.23 | -8.4 |
CC(=O)Nc1ccccc1
|
Acetanilide
| -1.857 | 1 | 135.166 | 1 | 1 | 1 | 29.1 | -1.33 |
c1cc(O)c(O)c2OCC3(O)CC4=CC(=O)C(O)=CC4=C3c21
|
hematein
| -1.795 | 1 | 300.266 | 4 | 4 | 0 | 107.22 | -2.7 |
c1nccc(C(=O)NN)c1
|
Isonazid
| -0.717 | 1 | 137.142 | 2 | 1 | 1 | 68.01 | 0.009 |
OC1C=CC2C1C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl
|
hydroxychlordene
| -4.156 | 1 | 354.875 | 1 | 3 | 0 | 20.23 | -5.46 |
CC(C)CCOC=O
|
Isopentyl formate
| -1.449 | 1 | 116.16 | 0 | 0 | 4 | 26.3 | -1.52 |
CC(=O)c1ccccc1
|
Acetophenone
| -2.078 | 1 | 120.151 | 0 | 1 | 1 | 17.07 | -1.28 |
c2ccc1nc(ccc1c2)c4ccc3ccccc3n4
|
biquinoline
| -4.903 | 2 | 256.308 | 0 | 4 | 1 | 25.78 | -5.4 |
CCOP(=O)(OCC)OCC
|
Triethyl phosphate
| -0.953 | 1 | 182.156 | 0 | 0 | 6 | 44.76 | 0.43 |
CC2(C)C1CCC(C)(C1)C2=O
|
D-fenchone
| -2.158 | 1 | 152.237 | 0 | 2 | 0 | 17.07 | -1.85 |
COc2cnc1cncnc1n2
|
7-methoxypteridine
| -1.589 | 1 | 162.152 | 0 | 2 | 1 | 60.79 | -0.91 |
ClC2=C(Cl)C3(Cl)C1C=CCC1C2(Cl)C3(Cl)Cl
|
Chlordene
| -5.152 | 1 | 338.876 | 0 | 3 | 0 | 0 | -5.64 |
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