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
|
|---|---|---|---|---|---|---|---|---|---|
CC | Ethane | -1.132 | 1 | 30.07 | 0 | 0 | 0 | 0 | -1.36 |
Clc1ccccc1Cl | 1,2-Dichlorobenzene | -3.482 | 1 | 147.004 | 0 | 1 | 0 | 0 | -3.05 |
Sc2nc1ccccc1s2 | mercaptobenzothiazole | -3.411 | 1 | 167.258 | 1 | 2 | 0 | 12.89 | -3.18 |
Clc1c(Cl)c(Cl)c(c(Cl)c1Cl)c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl | 2,2',3,3',4,4',5,5',6,6'-PCB | -9.589 | 1 | 498.662 | 0 | 2 | 1 | 0 | -11.6 |
COc2c1occc1cc3ccc(=O)oc23 | Methoxsalen | -3.25 | 1 | 216.192 | 0 | 3 | 1 | 52.58 | -3.664 |
CC(=O)N | Acetamide | 0.494 | 1 | 59.068 | 1 | 0 | 0 | 43.09 | 1.58 |
Cc1cccc2ccccc12 | 1-Methylnaphthalene | -3.802 | 1 | 142.201 | 0 | 2 | 0 | 0 | -3.7 |
CCN(CC)C(=O)C(C)Oc1cccc2ccccc12 | Napropamide | -4.088 | 1 | 271.36 | 0 | 2 | 5 | 29.54 | -3.57 |
CC(O)C(C)(C)C | 3,3-Dimethyl-2-butanol | -1.292 | 1 | 102.177 | 1 | 0 | 0 | 20.23 | -0.62 |
CCCC(=O)OCC | Methyl pentanoate | -1.545 | 1 | 116.16 | 0 | 0 | 3 | 26.3 | -1.36 |
CC2=CC(=O)c1ccccc1C2=O | Menadione | -2.667 | 1 | 172.183 | 0 | 2 | 0 | 34.14 | -3.03 |
c1ccc2c(c1)ccc3ccccc32 | Phenanthrene | -4.518 | 2 | 178.234 | 0 | 3 | 0 | 0 | -5.26 |
Cc1ccnc(C)c1 | 2,4-Dimethylpyridine | -2.098 | 1 | 107.156 | 0 | 1 | 0 | 12.89 | 0.38 |
CCCCCCCCCO | 1-Nonanol | -2.46 | 1 | 144.258 | 1 | 0 | 7 | 20.23 | -3.01 |
BrCBr | Dibromomethane | -1.883 | 1 | 173.835 | 0 | 0 | 0 | 0 | -1.17 |
CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO | Dexamethasone | -3.4 | 1 | 392.467 | 3 | 4 | 2 | 94.83 | -3.59 |
Cc1ccc2cc(C)ccc2c1 | 2,6-Dimethylnaphthalene | -4.147 | 1 | 156.228 | 0 | 2 | 0 | 0 | -4.89 |
CCSC(=O)N(CC(C)C)CC(C)C | Butylate | -3.453 | 1 | 217.378 | 0 | 0 | 5 | 20.31 | -3.68 |
O=N(=O)OCC(CON(=O)=O)ON(=O)=O | nitroglycerin | -2.029 | 1 | 227.085 | 0 | 0 | 8 | 157.11 | -2.22 |
Nc1cccc(c1)N(=O)=O | m-Nitroaniline | -1.936 | 1 | 138.126 | 1 | 1 | 1 | 69.16 | -2.19 |
CCCCCl | 1-Chlorobutane | -1.94 | 1 | 92.569 | 0 | 0 | 2 | 0 | -2.03 |
ClC(Cl)(Cl)C(NC=O)N1C=CN(C=C1)C(NC=O)C(Cl)(Cl)Cl | triforine | -3.715 | 1 | 430.934 | 2 | 1 | 6 | 64.68 | -4.19 |
Cn2cc(c1ccccc1)c(=O)c(c2)c3cccc(c3)C(F)(F)F | Fluridone | -4.249 | 1 | 329.321 | 0 | 3 | 2 | 22 | -4.445 |
Nc3cc2c1ccccc1ccc2c4ccccc34 | 6-aminochrysene | -4.849 | 1 | 243.309 | 1 | 4 | 0 | 26.02 | -6.2 |
CC12CCC3C(CCc4cc(O)ccc34)C2CCC1=O | Estrone | -3.872 | 1 | 270.372 | 1 | 4 | 0 | 37.3 | -3.955 |
CCN2c1ccccc1N(C)C(=S)c3cccnc23 | RTI 17 | -4.227 | 1 | 269.373 | 0 | 3 | 1 | 19.37 | -4.706 |
CC1CO1 | 1,2-Propylene oxide | -0.358 | 1 | 58.08 | 0 | 1 | 0 | 12.53 | -0.59 |
O=C3CN=C(c1ccccc1)c2cc(ccc2N3)N(=O)=O | Nitrazepam | -3.473 | 1 | 281.271 | 1 | 3 | 2 | 84.6 | -3.796 |
CCNC(=S)NCC | 1,3-diethylthiourea | -1.028 | 1 | 132.232 | 2 | 0 | 2 | 24.06 | -1.46 |
Oc1cc(Cl)cc(Cl)c1Cl | 2,3,5-Trichlorophenol | -3.78 | 1 | 197.448 | 1 | 1 | 0 | 20.23 | -2.67 |
CCCCC(=O)OC | Propyl propanoate | -1.545 | 1 | 116.16 | 0 | 0 | 3 | 26.3 | -1.34 |
Nc1ccccc1 | Aniline | -1.632 | 1 | 93.129 | 1 | 1 | 0 | 26.02 | -0.41 |
Cc1cccc2c(C)cccc12 | 1,5-Dimethlnapthalene | -4.147 | 1 | 156.228 | 0 | 2 | 0 | 0 | -4.679 |
NS(=O)(=O)c2cc1c(NCNS1(=O)=O)cc2Cl | hydrochlorothiazide | -1.72 | 1 | 297.745 | 3 | 2 | 1 | 118.36 | -2.63 |
C1=Cc2cccc3cccc1c23 | Acenapthylene | -3.682 | 2 | 152.196 | 0 | 3 | 0 | 0 | -3.96 |
CCCCCOC(=O)CC | Ethyl butyrate | -2.254 | 1 | 144.214 | 0 | 0 | 5 | 26.3 | -1.28 |
CCNc1nc(NC(C)C)nc(OC)n1 | Atratone | -3.185 | 1 | 211.269 | 2 | 1 | 5 | 71.96 | -2.084 |
c1ccc2c(c1)cc3ccc4cccc5ccc2c3c45 | Benzo(a)pyrene | -6.007 | 2 | 252.316 | 0 | 5 | 0 | 0 | -8.699 |
CCBr | Bromoethane | -1.529 | 1 | 108.966 | 0 | 0 | 0 | 0 | -1.09 |
CCC#CCC | 3-Hexyne | -1.933 | 1 | 82.146 | 0 | 0 | 0 | 0 | -1.99 |
CC1OC(CC(O)C1O)OC2C(O)CC(OC2C)OC8C(O)CC(OC7CCC3(C)C(CCC4C3CCC5(C)C(CCC45O)C6=CC(=O)OC6)C7)OC8C | Digitoxin | -6.114 | 1 | 764.95 | 5 | 8 | 7 | 182.83 | -5.293 |
CCC(=C)C | 2-Methyl-1-Butene | -1.994 | 1 | 70.135 | 0 | 0 | 1 | 0 | -2.73 |
Oc1cccc2cccnc12 | 8-quinolinol | -2.725 | 1 | 145.161 | 1 | 2 | 0 | 33.12 | -2.42 |
C1CCc2ccccc2C1 | 1,2,3,4-Tetrahydronapthalene | -3.447 | 2 | 132.206 | 0 | 2 | 0 | 0 | -4.37 |
Oc1ccc(cc1)C2(OC(=O)c3ccccc23)c4ccc(O)cc4 | phenolphthalein | -4.59 | 1 | 318.328 | 2 | 4 | 2 | 66.76 | -2.9 |
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 |
Cc1cc(=O)[nH]c(=S)[nH]1 | methylthiouracil | -0.547 | 1 | 142.183 | 2 | 1 | 0 | 48.65 | -2.436 |
COc1cc(CC=C)ccc1O | Eugenol | -2.675 | 1 | 164.204 | 1 | 1 | 3 | 29.46 | -1.56 |
O=C1NC(=O)NC(=O)C1(C(C)C)CC=C | 5-Allyl-5-isopropylbarbital | -1.706 | 1 | 210.233 | 2 | 1 | 3 | 75.27 | -1.708 |
c1cc2ccc3cccc4ccc(c1)c2c34 | Pyrene | -4.957 | 2 | 202.256 | 0 | 4 | 0 | 0 | -6.176 |
CCOC(C)OCC | 1,1-Diethoxyethane | -0.899 | 1 | 118.176 | 0 | 0 | 4 | 18.46 | -0.43 |
CC1(C)CON(Cc2ccccc2Cl)C1=O | Clomazone | -3.077 | 1 | 239.702 | 0 | 2 | 2 | 29.54 | -2.338 |
CCCCOCCO | 2-Butoxyethanol | -0.775 | 1 | 118.176 | 1 | 0 | 5 | 29.46 | -0.42 |
Clc1c(Cl)c(Cl)c(N(=O)=O)c(Cl)c1Cl | Quintozene | -5.098 | 1 | 295.336 | 0 | 1 | 1 | 43.14 | -5.82 |
CC12CCC(O)CC1CCC3C2CCC4(C)C3CCC4=O | Androsterone | -3.882 | 1 | 290.447 | 1 | 4 | 0 | 37.3 | -4.402 |
FC(F)(F)c1cccc(c1)N2CC(CCl)C(Cl)C2=O | Flurochloridone | -4.749 | 1 | 312.118 | 0 | 2 | 2 | 20.31 | -4.047 |
c1ccc2ncccc2c1 | Quinoline | -2.663 | 2 | 129.162 | 0 | 2 | 0 | 12.89 | -1.3 |
COC(=O)c1cc(O)c(O)c(O)c1 | methyl gallate | -1.913 | 1 | 184.147 | 3 | 1 | 1 | 86.99 | -1.24 |
OC(Cn1cncn1)(Cn2cncn2)c3ccc(F)cc3F | fluconazole | -2.418 | 1 | 306.276 | 1 | 3 | 5 | 81.65 | -1.8 |
Clc2ccc1oc(=O)[nH]c1c2 | Chlorzoxazone | -2.679 | 1 | 169.567 | 1 | 2 | 0 | 46 | -2.831 |
Clc1ccc(c(Cl)c1)c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl | 2,2',3,4,4',5',6-PCB | -7.898 | 1 | 395.327 | 0 | 2 | 1 | 0 | -7.92 |
O=C1NC(=O)C(=O)C(=O)N1 | alloxan | 0.436 | 1 | 142.07 | 2 | 1 | 0 | 92.34 | -1.25 |
ClCCCCl | 1,3-Dichloropropane | -1.618 | 1 | 112.987 | 0 | 0 | 2 | 0 | -1.62 |
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 |
CC(C)C(C)C | 2,3-Dimethylbutane | -2.584 | 1 | 86.178 | 0 | 0 | 1 | 0 | -3.65 |
CCC=C | 1-Butene | -1.655 | 1 | 56.108 | 0 | 0 | 1 | 0 | -1.94 |
Clc1ccc(Cl)c(c1)c2cc(Cl)c(Cl)c(Cl)c2Cl | 2,2',3,4,5,5'-PCB | -7.343 | 1 | 360.882 | 0 | 2 | 1 | 0 | -7.68 |
Nc1cc[nH]c(=O)n1 | cytosine | 0.051 | 1 | 111.104 | 2 | 1 | 0 | 71.77 | -1.155 |
FC(F)(Cl)C(F)(Cl)Cl | 1,1,2-Trichlorotrifluoroethane | -3.077 | 1 | 187.375 | 0 | 0 | 1 | 0 | -3.04 |
CCC#N | Propionitrile | -0.269 | 1 | 55.08 | 0 | 0 | 0 | 23.79 | 0.28 |
ClC(Cl)C(c1ccc(Cl)cc1)c2ccccc2Cl | O,P'-DDD | -6.008 | 1 | 320.046 | 0 | 2 | 3 | 0 | -6.51 |
COc1ccccc1N(=O)=O | o-Nitroanisole | -2.346 | 1 | 153.137 | 0 | 1 | 2 | 52.37 | -1.96 |
CC34CCC1C(CC=C2CC(O)CCC12C)C3CCC4=O | Prasterone | -3.564 | 1 | 288.431 | 1 | 4 | 0 | 37.3 | -4.12 |
CC12CC2(C)C(=O)N(C1=O)c3cc(Cl)cc(Cl)c3 | Procymidone | -3.464 | 1 | 284.142 | 0 | 3 | 1 | 37.38 | -4.8 |
c1cc2ccc3ccc4ccc5cccc6c(c1)c2c3c4c56 | Benzo[ghi]perylene | -6.446 | 2 | 276.338 | 0 | 6 | 0 | 0 | -9.018 |
CCC(C)c1cc(cc(N(=O)=O)c1O)N(=O)=O | Dinoseb | -3.715 | 1 | 240.215 | 1 | 1 | 4 | 106.51 | -3.38 |
c1c(OC)c(OC)C2C(=O)OCC2c1 | meconin | -0.825 | 1 | 196.202 | 0 | 2 | 2 | 44.76 | -1.899 |
OCC(O)CO | Glycerol | 0.688 | 1 | 92.094 | 3 | 0 | 2 | 60.69 | 1.12 |
COc1ccccc1O | Guaiacol | -1.941 | 1 | 124.139 | 1 | 1 | 1 | 29.46 | -1.96 |
CCOP(=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl | chlorpyrifos | -4.972 | 1 | 350.591 | 0 | 1 | 6 | 40.58 | -5.67 |
Cc1c2ccccc2cc3ccccc13 | 9-Methylanthracene | -4.87 | 1 | 192.261 | 0 | 3 | 0 | 0 | -5.89 |
Cc1cc(=O)n(c2ccccc2)n1C | Antipyrene | -1.733 | 1 | 188.23 | 0 | 2 | 1 | 26.93 | 0.715 |
CCCCOC | Methyl butyl ether | -1.072 | 1 | 88.15 | 0 | 0 | 3 | 9.23 | -0.99 |
Cc2cnc1cncnc1n2 | 7-methylpteridine | -1.24 | 1 | 146.153 | 0 | 2 | 0 | 51.56 | -0.854 |
CCNc1nc(Cl)nc(NCC)n1 | simazine | -2.811 | 1 | 201.661 | 2 | 1 | 4 | 62.73 | -4.55 |
CN(C)C(=O)C | N,N-Dimethylacetamide | 0.123 | 1 | 87.122 | 0 | 0 | 0 | 20.31 | 1.11 |
CSc1nc(nc(n1)N(C)C)N(C)C | Simetryn | -2.689 | 1 | 213.31 | 0 | 1 | 3 | 45.15 | -2.676 |
C=C | Ethylene | -0.815 | 1 | 28.054 | 0 | 0 | 0 | 0 | -0.4 |
CC(C)(C)CCO | 3,3-Dimethyl-1-butanol | -1.365 | 1 | 102.177 | 1 | 0 | 1 | 20.23 | -0.5 |
O=C1NC(=O)NC(=O)C1(CC)CC=C | 5-Allyl-5-ethylbarbital | -1.368 | 1 | 196.206 | 2 | 1 | 3 | 75.27 | -1.614 |
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 |
c1ccc(Cl)cc1C(c2ccc(Cl)cc2)(O)C(=O)OC(C)C | chloropropylate | -5.093 | 1 | 339.218 | 1 | 2 | 4 | 46.53 | -4.53 |
CC13CCC(=O)C=C1CCC4C2CCC(C(=O)CO)C2(CC(O)C34)C=O | aldosterone | -3.066 | 1 | 360.45 | 2 | 4 | 3 | 91.67 | -3.85 |
COc2ccc(Oc1ccc(NC(=O)N(C)C)cc1)cc2 | Difenoxuron | -3.928 | 1 | 286.331 | 1 | 2 | 4 | 50.8 | -4.16 |
CCc1ccc(C)cc1 | 4-Ethyltoluene | -3.328 | 1 | 120.195 | 0 | 1 | 1 | 0 | -3.11 |
CC(C)SC(C)C | Diisopropylsulfide | -2.162 | 1 | 118.245 | 0 | 0 | 2 | 0 | -2.24 |
O=N(=O)c1cccc(c1)N(=O)=O | 1,3-Dinitrobenzene | -2.281 | 1 | 168.108 | 0 | 1 | 2 | 86.28 | -2.29 |
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