Dataset Viewer
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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in Data Studio
The dataset is created using data from the deepchem library introduced by moleculenet. The dataset is split in a random fashion and normalized using z_score. The random seed used for splitting is 123. The smiles are canonicalized using RDkit.
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