| 1 |
4-methoxy-N,N-dimethyl-benzamide |
CN(C)C(=O)c1ccc(cc1)OC |
-11.01 |
-9.625 |
| 2 |
methanesulfonyl chloride |
CS(=O)(=O)Cl |
-4.87 |
-6.219 |
| 3 |
3-methylbut-1-ene |
CC(C)C=C |
1.83 |
2.452 |
| 4 |
2-ethylpyrazine |
CCc1cnccn1 |
-5.45 |
-5.809 |
| 5 |
heptan-1-ol |
CCCCCCCO |
-4.21 |
-2.917 |
| 6 |
3,5-dimethylphenol |
Cc1cc(cc(c1)O)C |
-6.27 |
-5.444 |
| 7 |
2,3-dimethylbutane |
CC(C)C(C)C |
2.34 |
2.468 |
| 8 |
2-methylpentan-2-ol |
CCCC(C)(C)O |
-3.92 |
-2.779 |
| 9 |
1,2-dimethylcyclohexane |
C[C@@H]1CCCC[C@@H]1C |
1.58 |
1.685 |
| 10 |
butan-2-ol |
CC[C@H](C)O |
-4.62 |
-3.145 |
| 11 |
dibromomethane |
C(Br)Br |
-1.96 |
-0.405 |
| 12 |
2-methylpentan-3-ol |
CC[C@H](C(C)C)O |
-3.88 |
-2.416 |
| 13 |
2-ethylpyridine |
CCc1ccccn1 |
-4.33 |
-3.31 |
| 14 |
ethyl pentanoate |
CCCCC(=O)OCC |
-2.49 |
-3.11 |
| 15 |
benzenethiol |
c1ccc(cc1)S |
-2.55 |
-1.501 |
| 16 |
(2Z)-3,7-dimethylocta-2,6-dien-1-ol |
CC(=CCC/C(=C\CO)/C)C |
-4.78 |
-2.597 |
| 17 |
indane |
c1ccc2c(c1)CCC2 |
-1.46 |
-1.752 |
| 18 |
ethoxybenzene |
CCOc1ccccc1 |
-2.22 |
-2.254 |
| 19 |
4-bromophenol |
c1cc(ccc1O)Br |
-5.85 |
-5.833 |
| 20 |
2,2-dimethylpentane |
CCCC(C)(C)C |
2.88 |
2.686 |
| 21 |
2-acetoxyethyl acetate |
CC(=O)OCCOC(=O)C |
-6.34 |
-8.292 |
| 22 |
ethion |
CCOP(=S)(OCC)SCSP(=S)(OCC)OCC |
-6.1 |
-10.644 |
| 23 |
cycloheptanol |
C1CCCC(CC1)O |
-5.48 |
-4.345 |
| 24 |
methyl cyclopropanecarboxylate |
COC(=O)C1CC1 |
-4.1 |
-3.604 |
| 25 |
benzonitrile |
c1ccc(cc1)C#N |
-4.1 |
-3.238 |
| 26 |
pentanenitrile |
CCCCC#N |
-3.52 |
-2.147 |
| 27 |
2-methylpropan-2-ol |
CC(C)(C)O |
-4.47 |
-3.288 |
| 28 |
2,4-dimethylpentan-3-one |
CC(C)C(=O)C(C)C |
-2.74 |
-2.629 |
| 29 |
propanal |
CCC=O |
-3.43 |
-3.148 |
| 30 |
N,N-dimethylformamide |
CN(C)C=O |
-7.81 |
-6.932 |
| 31 |
p-xylene |
Cc1ccc(cc1)C |
-0.8 |
-0.658 |
| 32 |
penta-1,4-diene |
C=CCC=C |
0.93 |
2.357 |
| 33 |
2-(2,3-dimethylphenyl)aminobenzoic acid |
Cc1cccc(c1C)Nc2ccccc2C(=O)O |
-6.78 |
-7.665 |
| 34 |
N,N-dimethylbenzamide |
CN(C)C(=O)c1ccccc1 |
-9.29 |
-8.113 |
| 35 |
N-ethylethanamine |
CCNCC |
-4.07 |
-2.986 |
| 36 |
4-tert-butylphenol |
CC(C)(C)c1ccc(cc1)O |
-5.91 |
-5.543 |
| 37 |
isopentyl formate |
CC(C)CCOC=O |
-2.13 |
-3.414 |
| 38 |
decan-1-ol |
CCCCCCCCCCO |
-3.64 |
-2.446 |
| 39 |
ethyl propanoate |
CCC(=O)OCC |
-2.68 |
-3.221 |
| 40 |
nonane |
CCCCCCCCC |
3.13 |
3.221 |
| 41 |
N-methylacetamide |
CC(=O)NC |
-10.0 |
-8.276 |
| 42 |
non-1-ene |
CCCCCCCC=C |
2.06 |
2.995 |
| 43 |
naphthalen-2-ol |
c1ccc2cc(ccc2c1)O |
-8.11 |
-7.849 |
| 44 |
1,2,4-trichlorobenzene |
c1cc(c(cc1Cl)Cl)Cl |
-1.12 |
-0.117 |
| 45 |
(2R,3R,4R,5R)-Hexan-1,2,3,4,5,6-hexol |
C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O |
-23.62 |
-18.162 |
| 46 |
methyl butanoate |
CCCC(=O)OC |
-2.83 |
-3.552 |
| 47 |
2-hydroxybenzaldehyde |
c1ccc(c(c1)C=O)O |
-4.68 |
-8.809 |
| 48 |
azetidine |
C1CNC1 |
-5.56 |
-3.861 |
| 49 |
N-propylpropan-1-amine |
CCCNCCC |
-3.65 |
-2.233 |
| 50 |
aniline |
c1ccc(cc1)N |
-5.49 |
-5.543 |
| 51 |
tetrafluoromethane |
C(F)(F)(F)F |
3.12 |
2.489 |
| 52 |
2-methylbutan-1-ol |
CC[C@@H](C)CO |
-4.42 |
-2.995 |
| 53 |
2-iodophenol |
c1ccc(c(c1)O)I |
-6.2 |
-3.221 |
| 54 |
2,6-dimethoxyphenol |
COc1cccc(c1O)OC |
-6.96 |
-7.393 |
| 55 |
but-1-yne |
CCC#C |
-0.16 |
0.284 |
| 56 |
trifluoromethylbenzene |
c1ccc(cc1)C(F)(F)F |
-0.25 |
-0.57 |
| 57 |
hydrazine |
NN |
-9.3 |
-6.508 |
| 58 |
2-methylpyridine |
Cc1ccccn1 |
-4.63 |
-3.501 |
| 59 |
simazine |
CCNc1nc(nc(n1)Cl)NCC |
-10.22 |
-10.914 |
| 60 |
2,3-dichlorodibenzo-p-dioxin |
c1ccc2c(c1)Oc3cc(c(cc3O2)Cl)Cl |
-3.56 |
-3.59 |
| 61 |
octan-1-amine |
CCCCCCCCN |
-3.65 |
-2.589 |
| 62 |
ammonia |
N |
-4.29 |
-4.018 |
| 63 |
1,2-bis(trifluoromethyl)benzene |
c1ccc(c(c1)C(F)(F)F)C(F)(F)F |
1.07 |
-1.441 |
| 64 |
methyl paraben |
COC(=O)c1ccc(cc1)O |
-9.51 |
-9.785 |
| 65 |
pentylbenzene |
CCCCCc1ccccc1 |
-0.23 |
-0.094 |
| 66 |
1,1-difluoroethane |
CC(F)F |
-0.11 |
0.226 |
| 67 |
5-Amino-4-chloro-2-phenylpyridazin-3(2H)-one |
c1ccc(cc1)n2c(=O)c(c(cn2)N)Cl |
-16.43 |
-16.039 |
| 68 |
butadiene |
C=CC=C |
0.56 |
1.955 |
| 69 |
N,N-dimethylmethanamine |
CN(C)C |
-3.2 |
-2.636 |
| 70 |
hexanamide |
CCCCCC(=O)N |
-9.31 |
-8.103 |
| 71 |
isobutyl nitrate |
CC(C)CO[N+](=O)[O-] |
-1.88 |
-1.835 |
| 72 |
1-(2-hydroxyethylamino)-9,10-anthraquinone |
c1ccc2c(c1)C(=O)c3cccc(c3C2=O)NCCO |
-14.21 |
-13.599 |
| 73 |
2-(nitrooxy)ethan-1-ol |
C(CO[N+](=O)[O-])O |
-8.18 |
-6.676 |
| 74 |
octan-2-one |
CCCCCCC(=O)C |
-2.88 |
-2.758 |
| 75 |
1-methylpiperazine |
CN1CCNCC1 |
-7.77 |
-8.173 |
| 76 |
ethanamine |
CCN |
-4.5 |
-3.156 |
| 77 |
cyclohepta-1,3,5-triene |
C1C=CC=CC=C1 |
-0.99 |
-0.098 |
| 78 |
9,10-dihydroanthracene |
c1ccc2c(c1)Cc3ccccc3C2 |
-3.78 |
-4.304 |
| 79 |
1,1-dichloroethane |
CC(Cl)Cl |
-0.84 |
0.187 |
| 80 |
3-methoxyphenol |
COc1cccc(c1)O |
-7.66 |
-6.969 |
| 81 |
acenaphthene |
c1cc2cccc3c2c(c1)CC3 |
-3.15 |
-4.198 |
| 82 |
1-bromooctane |
CCCCCCCCBr |
0.52 |
1.352 |
| 83 |
phenylmethanol |
c1ccc(cc1)CO |
-6.62 |
-5.133 |
| 84 |
5-bromouracil |
c1c(c(=O)[nH]c(=O)[nH]1)Br |
-18.17 |
-17.298 |
| 85 |
n-butane |
CCCC |
2.1 |
2.588 |
| 86 |
chloromethane |
CCl |
-0.55 |
0.764 |
| 87 |
1-bromo-2-methyl-propane |
CC(C)CBr |
-0.03 |
0.756 |
| 88 |
2-isopropylsulfanylpropane |
CC(C)SC(C)C |
-1.21 |
0.14 |
| 89 |
heptane |
CCCCCCC |
2.67 |
2.925 |
| 90 |
imidazole |
c1cnc[nH]1 |
-9.63 |
-7.972 |
| 91 |
1,2,3,7-tetrachlorodibenzo-p-dioxin |
c1cc2c(cc1Cl)Oc3cc(c(c(c3O2)Cl)Cl)Cl |
-3.84 |
-2.66 |
| 92 |
bromacil |
CC[C@H](C)n1c(=O)c(c([nH]c1=O)C)Br |
-9.73 |
-14.496 |
| 93 |
diiodomethane |
C(I)I |
-2.49 |
-1.882 |
| 94 |
N,N-dipropyl(propylsulfanyl)formamide |
CCCN(CCC)C(=O)SCCC |
-4.13 |
-4.569 |
| 95 |
nitromethane |
C[N+](=O)[O-] |
-4.02 |
-2.075 |
| 96 |
methoxyethane |
CCOC |
-2.1 |
-0.71 |
| 97 |
2-chloro-1,1,1-trimethoxy-ethane |
COC(CCl)(OC)OC |
-4.59 |
-3.638 |
| 98 |
isobutane |
CC(C)C |
2.3 |
2.535 |
| 99 |
3-methylbutanoic acid |
CC(C)CC(=O)O |
-6.09 |
-8.844 |
| 100 |
2-chloro-1-(2,4-dichlorophenyl)ethenyl diethyl phosphate |
CCOP(=O)(OCC)O/C(=C/Cl)/c1ccc(cc1Cl)Cl |
-7.07 |
-9.029 |
Datasets
Models
