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stringlengths 1
82
| activity
float64 -5.8
1.9
|
|---|---|
Cc1ccc(cc1)C=O
| -0.150943
|
CC(=C)C=C
| 1.168313
|
CC[C@@H](C)CO
| -0.19092
|
COC(CCl)(OC)OC
| -0.236228
|
Cc1cccc(c1C)Nc2ccccc2C(=O)O
| -0.819899
|
CC(C)CCOC(=O)C
| 0.398081
|
Cc1ccc(cc1)Br
| 0.616624
|
CCOP(=S)(OCC)SCSCC
| -0.177594
|
C1[C@H]([C@@H]2[C@H]([C@H]1Cl)[C@]3(C(=C([C@@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl)Cl
| 0.070266
|
CCCCCCCCO
| -0.10297
|
c1ccc(cc1)c2ccccc2
| 0.267488
|
c1ccc(cc1)N
| -0.476093
|
CCCc1ccc(c(c1)OC)O
| -0.414794
|
C(Br)Br
| 0.46471
|
C1(C(C(C1(F)F)(F)F)(F)F)(F)F
| 1.901232
|
CCCCCC#C
| 1.146991
|
COc1cccc(c1O)OC
| -0.867871
|
CC(C)OC(C)C
| 0.845828
|
c1cc(ccc1C#N)O
| -1.723389
|
COP(=S)(OC)SCn1c(=O)c2ccccc2nn1
| -1.686076
|
CCCCCCCC=O
| 0.376759
|
c1cc2ccc3cccc4c3c2c(c1)cc4
| -0.217572
|
CC[N+](=O)[O-]
| -0.001694
|
CC(=O)C(C)(C)C
| 0.158216
|
C(=C/Cl)\Cl
| 0.779199
|
CCCCCC(=O)OC
| 0.323456
|
c1ccc2c(c1)C(=O)c3c(ccc(c3C2=O)N)N
| -2.171136
|
CC(Cl)(Cl)Cl
| 0.936444
|
CCC(=O)CC
| 0.078261
|
c1cc(cc(c1)[N+](=O)[O-])N
| -1.368922
|
CC(C)CC(C)C
| 1.741323
|
Cc1cccc(c1C)O
| -0.654658
|
CC(C)C=O
| 0.224845
|
c1ccc(cc1)O
| -0.771926
|
CCCOCCO
| -0.718622
|
c1c2c(cc(c1Cl)Cl)Oc3cc(c(cc3O2)Cl)Cl
| 0.088922
|
C(CBr)Br
| 0.366099
|
CCCCCCO[N+](=O)[O-]
| 0.544665
|
CCCCCCCC=C
| 1.536105
|
C(C(F)(F)F)Cl
| 1.003073
|
S
| 0.80052
|
CCCCNCCCC
| 0.123569
|
CCCCCCCCC(=O)C
| 0.363434
|
C[C@@H](c1cccc(c1)C(=O)c2ccccc2)C(=O)O
| -1.885963
|
CCCCCCN
| -0.065658
|
c1ccc(cc1)C#N
| -0.105635
|
CC=O
| 0.054275
|
CC(=O)N1CCCC1
| -1.624778
|
c1ccc(cc1)F
| 0.773869
|
c1ccc(cc1)Cn2ccnc2
| -1.046437
|
CCCCC/C=C/C=O
| 0.072931
|
CC(=O)O
| -0.795912
|
c1c(c(c(c(c1Cl)Cl)Cl)Cl)c2c(cc(c(c2Cl)Cl)Cl)Cl
| -0.241558
|
C[C@@H]1CC[C@H]([C@@H](C1)O)C(C)C
| 0.13423
|
c1cnccc1C=O
| -0.878532
|
CCCCOCCCC
| 0.765873
|
c1cnccc1C#N
| -0.617346
|
CCBr
| 0.78986
|
Cc1ccccc1C
| 0.747217
|
Cc1ccc(c(c1)O)C
| -0.588029
|
C(C(F)(F)F)O
| -0.161603
|
C(C(Cl)(Cl)Cl)(Cl)(Cl)Cl
| 0.816511
|
CCCCCC(=O)N
| -1.494185
|
COS(=O)(=O)OC
| -0.372151
|
c1cc(cc(c1)C(F)(F)F)C(F)(F)F
| 1.272254
|
CCCC(=O)OC
| 0.232841
|
c1ccsc1
| 0.613959
|
c1cc(cnc1)C=O
| -0.905184
|
CC(=CCC[C@](C)(C=C)OC(=O)C)C
| 0.323456
|
CC(C)COC(=O)C
| 0.358103
|
CCc1ccccc1
| 0.776534
|
CCCCCO
| -0.230898
|
CCCCCCCCCCO
| 0.016962
|
CC(C)CBr
| 0.979086
|
C1[C@@H]2[C@H]3[C@@H]([C@H]1[C@H]4[C@@H]2O4)[C@@]5(C(=C([C@]3(C5(Cl)Cl)Cl)Cl)Cl)Cl
| -0.297527
|
CCCCCCCI
| 1.059041
|
CC[C@@H](C)C(C)C
| 1.658703
|
COc1ccccc1OC
| -0.43345
|
c1ccc2c(c1)cccc2N
| -0.953157
|
Cc1ccc(cc1C)O
| -0.745274
|
CC1(Cc2cccc(c2O1)OC(=O)NC)C
| -1.574139
|
Cc1cccc(c1C)C
| 0.664597
|
C(CCCl)CCl
| 0.368764
|
CC1CCCC1
| 1.410842
|
c1ccc2c(c1)C(=O)c3cccc(c3C2=O)N
| -1.528832
|
CCCCOC[C@H](C)O
| -0.540056
|
COC=O
| 0.246166
|
Cc1cccc(c1)[N+](=O)[O-]
| 0.067601
|
C[C@@H](CCl)Cl
| 0.648606
|
Cc1ccccc1[N+](=O)[O-]
| 0.032953
|
CCC[C@H](CC)O
| -0.094974
|
CCCC=O
| 0.13956
|
COC(=O)c1ccc(cc1)[N+](=O)[O-]
| -0.84655
|
CCC(C)(C)CC
| 1.669363
|
C1CCC(=O)CC1
| -0.321513
|
c1ccc(cc1)C(F)(F)F
| 0.920453
|
C(=C(Cl)Cl)(Cl)Cl
| 1.013733
|
c1ccc2c(c1)C(=O)c3cccc(c3C2=O)NCCO
| -2.800114
|
c1cc2c(cc1Cl)Oc3ccc(cc3O2)Cl
| 0.008967
|
CNC(=O)Oc1cccc2c1cccc2
| -1.531497
|
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