smiles
stringlengths 1
71
| activity
float64 -5.56
1.86
|
|---|---|
Cc1ccccn1
| -0.209828 |
CCOP(=S)(OCC)SCSc1ccc(Cl)cc1
| -0.689639 |
CCCOC=O
| 0.341826 |
CCc1cccc(CC)c1N(COC)C(=O)CCl
| -1.128397 |
CN(C)c1ccccc1
| 0.09294 |
CN(C)CCOC(c1ccccc1)c1ccccc1
| -1.418336 |
CCCNCCC
| 0.041624 |
Cc1ccc(C(C)C)cc1
| 0.803676 |
Cc1cccs1
| 0.624068 |
Clc1cc2c(cc1Cl)Oc1cc(Cl)c(Cl)cc1O2
| 0.113467 |
CC=O
| 0.080111 |
CCCCC(C)=O
| 0.136559 |
CCCCCCl
| 0.952494 |
O=Cc1ccc(O)cc1
| -1.287478 |
Nc1cccc(Cl)c1
| -0.515162 |
COC(=O)CCl
| -0.048181 |
Cc1ccc(C)c2ccccc12
| 0.254588 |
CCCCCCCC(=O)OC
| 0.454723 |
c1ccc(-c2ccccc2)cc1
| 0.285378 |
CC[C@@H](O)C(C)C
| -0.017391 |
Clc1ccccc1-c1ccccc1
| 0.287944 |
Clc1c(Cl)c(Cl)c2c(c1Cl)Oc1ccccc1O2
| 0.00057 |
CNC(=O)O/N=C\C(C)(C)SC
| -1.546627 |
OCc1ccccc1
| -0.720429 |
CC(Cl)Cl
| 0.762623 |
CCCCC(C)C
| 1.729942 |
Cn1ccnc1
| -1.179713 |
Clc1ccc(Cl)c(Cl)c1
| 0.690779 |
Brc1ccccc1
| 0.603541 |
CBr
| 0.767754 |
CC(C)O
| -0.238052 |
C=C(Cl)Cl
| 1.042299 |
C#CCC
| 0.937099 |
CC(C)(C)C
| 1.622177 |
Cc1cccc(C)c1
| 0.765189 |
FCCl
| 0.780584 |
CC(C)C[C@@H](C)O
| 0.021097 |
Cc1ccccc1
| 0.747228 |
CCSSCC
| 0.557356 |
Nc1cccc2c1C(=O)c1ccccc1C2=O
| -1.443994 |
c1ccccc1
| 0.747228 |
CC[C@H](C)O[N+](=O)[O-]
| 0.511171 |
CCCCCI
| 0.942231 |
CC(C)CCC(C)(C)C
| 1.729942 |
CCCCCCCCCO
| -0.017391 |
CC(C)[C@@H]1CC[C@@H](C)CC1=O
| 0.328997 |
CCSCC
| 0.603541 |
COc1c(O)c(OC)c(Cl)c(C=O)c1Cl
| -1.248991 |
CCc1ccncc1
| -0.235486 |
CCCl
| 0.816505 |
CC(=O)c1ccncc1
| -0.977012 |
CCCOCCO
| -0.663981 |
CCCc1ccccc1
| 0.842164 |
COc1ccc(C(C)=O)cc1
| -0.150814 |
Cc1cc(C)cc(O)c1
| -0.630625 |
CCCC[N+](=O)[O-]
| 0.18531 |
Clc1ccc(-c2c(Cl)c(Cl)cc(Cl)c2Cl)cc1Cl
| -0.145682 |
CC(=O)Oc1ccccc1C(=O)O
| -1.572286 |
Nc1ccccc1Cl
| -0.281671 |
OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
| -5.557025 |
C/C=C/CCCC
| 1.409213 |
FC1(F)C(F)(F)C(F)(F)C1(F)F
| 1.858234 |
CN(C)C(=O)c1ccc([N+](=O)[O-])cc1
| -2.088018 |
CCCCCCOC(C)=O
| 0.398274 |
CCBr
| 0.788281 |
CCCCCC=O
| 0.257154 |
Oc1ccc(F)cc1
| -0.610098 |
CCc1ccc(O)cc1
| -0.594703 |
CCOC(C)OCC
| 0.136559 |
N#Cc1cccnc1
| -0.753785 |
O=c1[nH]c(=O)[nH]c(=O)[nH]1
| -3.655743 |
CC(C)(C)c1ccc(O)cc1
| -0.538255 |
CCCCOC(C)=O
| 0.300773 |
ClC(Cl)(Cl)Cl
| 0.998679 |
C1CNCCN1
| -0.920564 |
CCC[C@@H](O)CC
| -0.063576 |
CCc1ccccc1
| 0.775452 |
CCl
| 0.837032 |
Clc1ccc(-c2cc(Cl)c(Cl)c(Cl)c2Cl)cc1Cl
| 0.198139 |
Cc1ccccc1O
| -0.535689 |
CC[C@H](C)O
| -0.207262 |
CCO
| -0.304764 |
OCC(F)(F)F
| -0.127721 |
ClCCCCl
| 0.49321 |
CCCO
| -0.266276 |
COc1ccccc1N
| -0.592137 |
CC(=O)OCC(COC(C)=O)OC(C)=O
| -1.290044 |
CCc1ccc(C)cc1
| 0.734399 |
ClC(Cl)C(Cl)(Cl)Cl
| 0.662555 |
Clc1cc2c(cc1Cl)Oc1ccccc1O2
| 0.064716 |
CCCCCC1CCCC1
| 1.63244 |
Nc1ccc(O)c2c1C(=O)c1ccccc1C2=O
| -1.467087 |
C=CCC=C
| 1.216775 |
CCC(C)(C)CC
| 1.635006 |
ClCC(Cl)Cl
| 0.467552 |
F[C@H](Br)C(F)(F)F
| 1.106444 |
Cc1ccccc1Cl
| 0.685648 |
CCCCBr
| 0.875519 |
CCCOCCC
| 0.680516 |
C1CCCCC1
| 1.29375 |
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