smiles
stringlengths 1
82
| freesolv
float64 -25.47
3.43
|
|---|---|
Cc1ccc(c(c1)C)C
| -0.86 |
CCc1ccccc1C
| -0.85 |
C[C@@H]1CC[C@H](CC1=O)C(=C)C
| -3.75 |
c1ccc(cc1)c2ccccc2
| -2.7 |
Cc1cccc(c1C)O
| -6.16 |
COP(=S)(OC)Oc1ccc(cc1)[N+](=O)[O-]
| -7.19 |
CCOP(=S)(OCC)Oc1ccc(cc1)[N+](=O)[O-]
| -6.74 |
CCN(CC)c1c(cc(c(c1[N+](=O)[O-])N)C(F)(F)F)[N+](=O)[O-]
| -5.66 |
CSC
| -1.61 |
C[C@@H](c1cccc(c1)C(=O)c2ccccc2)C(=O)O
| -10.78 |
C1CCC(C1)O
| -5.49 |
CCCCC(=O)OC
| -2.56 |
CCCC(=C)C
| 1.47 |
C[C@@H](c1ccc(c(c1)F)c2ccccc2)C(=O)O
| -8.42 |
CCCN(CCC)c1c(cc(cc1[N+](=O)[O-])S(=O)(=O)C)[N+](=O)[O-]
| -7.98 |
C=CCl
| -0.59 |
Cc1ccc(cc1)C(=O)N(C)C
| -9.76 |
CCCC(=O)CCC
| -2.92 |
COC(=O)c1ccccc1
| -3.92 |
Cc1ccc(cc1)C=O
| -4.27 |
CCCC(=O)OCCC
| -2.28 |
C1CNCCN1
| -7.4 |
CCOP(=S)(OCC)S[C@@H](CCl)N1C(=O)c2ccccc2C1=O
| -5.74 |
CCOCCO
| -6.69 |
CCC(C)CC
| 2.51 |
Cc1cnccn1
| -5.51 |
CCC[N+](=O)[O-]
| -3.34 |
Cc1cc(cc(c1)C)C
| -0.9 |
c1c(c(=O)[nH]c(=O)[nH]1)F
| -16.92 |
CCO
| -5 |
Cc1ccc(c2c1cccc2)C
| -2.82 |
c1c2c(cc(c1Cl)Cl)Oc3cc(c(cc3O2)Cl)Cl
| -3.37 |
c1cc(c(c(c1)Cl)C#N)Cl
| -4.71 |
CCOC=O
| -2.56 |
c1c(c(cc(c1Cl)Cl)Cl)Cl
| -1.34 |
CCOC(OCC)Oc1ccccc1
| -5.23 |
c1cc(cc(c1)O)[N+](=O)[O-]
| -9.62 |
CCCCCCCCO
| -4.09 |
CCC=C
| 1.38 |
C(Cl)(Cl)(Cl)Cl
| 0.08 |
c1ccc(cc1)CCO
| -6.79 |
CN(C)C(=O)Nc1ccccc1
| -9.13 |
CSSC
| -1.83 |
C1C=CC[C@@H]2[C@@H]1C(=O)N(C2=O)SC(Cl)(Cl)Cl
| -9.01 |
CC(=O)OCC(COC(=O)C)OC(=O)C
| -8.84 |
COC
| -1.91 |
CCCCCC
| 2.48 |
C(CBr)Br
| -2.33 |
C(C(Cl)(Cl)Cl)(Cl)Cl
| -1.23 |
c1c(c(=O)[nH]c(=O)[nH]1)C(F)(F)F
| -15.46 |
Cc1cccc(c1N)C
| -5.21 |
CCCOC(=O)C
| -2.79 |
c1ccc2c(c1)cccn2
| -5.72 |
CCS
| -1.14 |
CCSSCC
| -1.64 |
c1ccsc1
| -1.4 |
CCc1cccc2c1cccc2
| -2.4 |
CCCC(=O)C
| -3.52 |
c1c(c(c(c(c1Cl)Cl)Cl)Cl)c2c(cc(c(c2Cl)Cl)Cl)Cl
| -4.61 |
CCC[N@@](CC1CC1)c2c(cc(cc2[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]
| -2.45 |
CC(=O)O
| -6.69 |
CC=O
| -3.5 |
c1cc(cc(c1)[N+](=O)[O-])N
| -8.84 |
CCCCC#C
| 0.29 |
COc1ccccc1N
| -6.12 |
c1ccc(cc1)O
| -6.6 |
CCC#N
| -3.84 |
c1ccc2c(c1)cccc2O
| -7.67 |
CCCCOC(=O)C
| -2.64 |
CC(C)(/C=N\OC(=O)NC)SC
| -9.84 |
Cc1ccccc1O
| -5.9 |
CC(C)C=O
| -2.86 |
CCC(=O)N
| -9.4 |
CCCBr
| -0.56 |
CC(C)Cl
| -0.25 |
C(CCl)CCl
| -1.89 |
c1cc(ccc1[N+](=O)[O-])O
| -10.64 |
C[C@@H](CCl)Cl
| -1.27 |
c1cc(ccc1N)Cl
| -5.9 |
c1ccc2c(c1)C(=O)c3cccc(c3C2=O)N
| -9.44 |
Cc1cccnc1C
| -4.82 |
c1cnccc1C#N
| -6.02 |
CCOP(=S)(OCC)SCSCC
| -4.37 |
CC(=O)C1CCCCC1
| -3.9 |
Cc1ccccc1C=O
| -3.93 |
CC(=O)c1ccncc1
| -7.62 |
c1c2c(cc(c1Cl)Cl)Oc3c(c(c(c(c3Cl)Cl)Cl)Cl)O2
| -3.71 |
CC(=O)C
| -3.8 |
CC(=C)C
| 1.16 |
c1cc(c(cc1Cl)c2cc(c(c(c2)Cl)Cl)Cl)Cl
| -3.61 |
CCCCC[N+](=O)[O-]
| -2.82 |
CCC/C=C/C=O
| -3.68 |
CN(C)C(=O)c1ccc(cc1)[N+](=O)[O-]
| -11.95 |
C1CCOC1
| -3.47 |
CCCCCCCC
| 2.88 |
CCCN(CCC)c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]
| -3.25 |
CC(=CCC[C@](C)(C=C)OC(=O)C)C
| -2.49 |
C[C@@H](CCO[N+](=O)[O-])O[N+](=O)[O-]
| -4.29 |
CC(C)OC(C)C
| -0.53 |
CCCCC(C)C
| 2.93 |
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