SMILES
stringlengths 1
82
| label
float64 -25.47
3.43
|
|---|---|
CN(C)C(=O)c1ccc(cc1)OC | -11.01 |
CS(=O)(=O)Cl | -4.87 |
CC(C)C=C | 1.83 |
CCc1cnccn1 | -5.45 |
CCCCCCCO | -4.21 |
Cc1cc(cc(c1)O)C | -6.27 |
CC(C)C(C)C | 2.34 |
CCCC(C)(C)O | -3.92 |
C[C@@H]1CCCC[C@@H]1C | 1.58 |
CC[C@H](C)O | -4.62 |
C(Br)Br | -1.96 |
CC[C@H](C(C)C)O | -3.88 |
CCc1ccccn1 | -4.33 |
CCCCC(=O)OCC | -2.49 |
c1ccc(cc1)S | -2.55 |
CC(=CCC/C(=C\CO)/C)C | -4.78 |
c1ccc2c(c1)CCC2 | -1.46 |
CCOc1ccccc1 | -2.22 |
c1cc(ccc1O)Br | -5.85 |
CCCC(C)(C)C | 2.88 |
CC(=O)OCCOC(=O)C | -6.34 |
CCOP(=S)(OCC)SCSP(=S)(OCC)OCC | -6.1 |
C1CCCC(CC1)O | -5.48 |
COC(=O)C1CC1 | -4.1 |
c1ccc(cc1)C#N | -4.1 |
CCCCC#N | -3.52 |
CC(C)(C)O | -4.47 |
CC(C)C(=O)C(C)C | -2.74 |
CCC=O | -3.43 |
CN(C)C=O | -7.81 |
Cc1ccc(cc1)C | -0.8 |
C=CCC=C | 0.93 |
Cc1cccc(c1C)Nc2ccccc2C(=O)O | -6.78 |
CN(C)C(=O)c1ccccc1 | -9.29 |
CCNCC | -4.07 |
CC(C)(C)c1ccc(cc1)O | -5.91 |
CC(C)CCOC=O | -2.13 |
CCCCCCCCCCO | -3.64 |
CCC(=O)OCC | -2.68 |
CCCCCCCCC | 3.13 |
CC(=O)NC | -10 |
CCCCCCCC=C | 2.06 |
c1ccc2cc(ccc2c1)O | -8.11 |
c1cc(c(cc1Cl)Cl)Cl | -1.12 |
C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O | -23.62 |
CCCC(=O)OC | -2.83 |
c1ccc(c(c1)C=O)O | -4.68 |
C1CNC1 | -5.56 |
CCCNCCC | -3.65 |
c1ccc(cc1)N | -5.49 |
C(F)(F)(F)F | 3.12 |
CC[C@@H](C)CO | -4.42 |
c1ccc(c(c1)O)I | -6.2 |
COc1cccc(c1O)OC | -6.96 |
CCC#C | -0.16 |
c1ccc(cc1)C(F)(F)F | -0.25 |
NN | -9.3 |
Cc1ccccn1 | -4.63 |
CCNc1nc(nc(n1)Cl)NCC | -10.22 |
c1ccc2c(c1)Oc3cc(c(cc3O2)Cl)Cl | -3.56 |
CCCCCCCCN | -3.65 |
N | -4.29 |
c1ccc(c(c1)C(F)(F)F)C(F)(F)F | 1.07 |
COC(=O)c1ccc(cc1)O | -9.51 |
CCCCCc1ccccc1 | -0.23 |
CC(F)F | -0.11 |
c1ccc(cc1)n2c(=O)c(c(cn2)N)Cl | -16.43 |
C=CC=C | 0.56 |
CN(C)C | -3.2 |
CCCCCC(=O)N | -9.31 |
CC(C)CO[N+](=O)[O-] | -1.88 |
c1ccc2c(c1)C(=O)c3cccc(c3C2=O)NCCO | -14.21 |
C(CO[N+](=O)[O-])O | -8.18 |
CCCCCCC(=O)C | -2.88 |
CN1CCNCC1 | -7.77 |
CCN | -4.5 |
C1C=CC=CC=C1 | -0.99 |
c1ccc2c(c1)Cc3ccccc3C2 | -3.78 |
CC(Cl)Cl | -0.84 |
COc1cccc(c1)O | -7.66 |
c1cc2cccc3c2c(c1)CC3 | -3.15 |
CCCCCCCCBr | 0.52 |
c1ccc(cc1)CO | -6.62 |
c1c(c(=O)[nH]c(=O)[nH]1)Br | -18.17 |
CCCC | 2.1 |
CCl | -0.55 |
CC(C)CBr | -0.03 |
CC(C)SC(C)C | -1.21 |
CCCCCCC | 2.67 |
c1cnc[nH]1 | -9.63 |
c1cc2c(cc1Cl)Oc3cc(c(c(c3O2)Cl)Cl)Cl | -3.84 |
CC[C@H](C)n1c(=O)c(c([nH]c1=O)C)Br | -9.73 |
C(I)I | -2.49 |
CCCN(CCC)C(=O)SCCC | -4.13 |
C[N+](=O)[O-] | -4.02 |
CCOC | -2.1 |
COC(CCl)(OC)OC | -4.59 |
CC(C)C | 2.3 |
CC(C)CC(=O)O | -6.09 |
CCOP(=O)(OCC)O/C(=C/Cl)/c1ccc(cc1Cl)Cl | -7.07 |
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MoleculeNet FreeSolv
FreeSolv (Free Solvation Database) dataset [1], part of MoleculeNet [2] benchmark. It is intended to be used through scikit-fingerprints library.
The task is to predict hydration free energy of small molecules in water. Targets are in kcal/mol.
| Characteristic | Description |
|---|---|
| Tasks | 1 |
| Task type | regression |
| Total samples | 642 |
| Recommended split | scaffold |
| Recommended metric | RMSE |
References
[1] Mobley, D.L., Guthrie, J.P. "FreeSolv: a database of experimental and calculated hydration free energies, with input files" J Comput Aided Mol Des 28, 711–720 (2014) https://link.springer.com/article/10.1007/s10822-014-9747-x
[2] Wu, Zhenqin, et al. "MoleculeNet: a benchmark for molecular machine learning." Chemical Science 9.2 (2018): 513-530 https://pubs.rsc.org/en/content/articlelanding/2018/sc/c7sc02664a
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