smiles
stringlengths 1
82
| activity
float64 -5.8
1.9
|
|---|---|
c1cc(cc(c1)Cl)O
| -0.777256
|
COCCO
| -0.777256
|
Cc1ccccn1
| -0.246889
|
CN1CCOCC1
| -0.697301
|
CCCO
| -0.305522
|
C1COCCN1
| -0.92384
|
c1(c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)N(=O)=O
| -0.404133
|
CC(C)C=C
| 1.474806
|
CCC(CC)O
| -0.172264
|
Cc1ccc(cc1)O
| -0.646663
|
Cc1cnccn1
| -0.481423
|
Cc1cccc(n1)C
| -0.236228
|
CC(=O)OCC(COC(=O)C)OC(=O)C
| -1.368922
|
c1cc(ccc1[N+](=O)[O-])O
| -1.848651
|
CS(=O)(=O)Cl
| -0.310852
|
CCC/C=C/C=O
| 0.006302
|
CCOP(=S)(OCC)Oc1ccc(cc1)[N+](=O)[O-]
| -0.809238
|
CCOC(=O)C[C@H](C(=O)OCC)SP(=S)(OC)OC
| -1.185026
|
Cc1cccs1
| 0.619289
|
CCCCCN
| -0.10297
|
COc1cc(c(c(c1O)OC)Cl)C=O
| -1.086415
|
CC/C=C\C
| 1.336218
|
CCCCC(=O)OCC
| 0.323456
|
C1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O
| -4.481832
|
CCCCC(C)C
| 1.767974
|
c12c(c(c(c(c1Cl)Cl)Cl)Cl)Oc3c(c(c(c(c3Cl)Cl)Cl)Cl)O2
| -0.220237
|
CBr
| 0.768538
|
Cc1ccccc1C=O
| -0.060327
|
Cc1cccc(c1)C
| 0.765873
|
COc1ccccc1O
| -0.596025
|
CCCCCCCC(=O)OC
| 0.443388
|
N
| -0.156273
|
c1ccncc1
| -0.26288
|
Cc1ccccc1O
| -0.585364
|
c1ccc(cc1)n2c(=O)c(c(cn2)N)Cl
| -3.39178
|
CCCCN
| -0.142947
|
C(CO[N+](=O)[O-])O[N+](=O)[O-]
| -0.540056
|
CCC(=O)O
| -0.734613
|
CCc1cccnc1
| -0.236228
|
CCCNCCC
| 0.014297
|
CCCOC(=O)CC
| 0.336782
|
c1cc(c(c(c1)Cl)c2c(cc(cc2Cl)Cl)Cl)Cl
| 0.46471
|
CC(=O)c1cccnc1
| -1.214343
|
C[C@@H](c1ccc(c(c1)F)c2ccccc2)C(=O)O
| -1.256985
|
c1ccc(c(c1)N)Cl
| -0.321513
|
CC(C)C(C)C(C)C
| 1.669363
|
c1ccc(cc1)c2cc(c(c(c2Cl)Cl)Cl)Cl
| 0.059605
|
CC(C)COC(=O)C(C)C
| 0.536669
|
CCOC(=O)CCC(=O)OCC
| -0.534726
|
C[C@H](CC(C)C)O
| -0.007024
|
c1ccc2c(c1)ccc3c2cccc3
| -0.047001
|
C[N+](=O)[O-]
| -0.084314
|
C1CCOC1
| 0.06227
|
c1ccc(c(c1)C=O)O
| -0.260214
|
CCI
| 0.78986
|
c1ccc(cc1)Br
| 0.597968
|
CCOCCOCC
| 0.043614
|
C1CNCCN1
| -0.985139
|
CCCC[C@@H](C)CC
| 1.778635
|
CC[C@@H](C)c1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-]
| -0.673315
|
CC(C)(C)O
| -0.204246
|
Cc1ccc(c(c1)C)C
| 0.757878
|
c1cc(c(cc1O)Cl)Cl
| -0.955822
|
CCCCCCc1ccccc1
| 0.976421
|
CCC#C
| 0.944439
|
CCN(CC)CC
| 0.128899
|
CCCCCCOC(=O)C
| 0.384755
|
CCCOC(=O)C
| 0.243501
|
Cc1cc(ccc1Cl)O
| -0.822564
|
c1c(=O)[nH]c(=O)[nH]c1Cl
| -3.23187
|
CCCCCCCCC=O
| 0.435393
|
COC(c1ccccc1)(OC)OC
| -0.089644
|
CCOC(=O)CC(=O)OCC
| -0.612016
|
CC1=CC(=O)CC(C1)(C)C
| -0.393473
|
CCSC
| 0.587307
|
CCOC(=O)c1ccc(cc1)O
| -1.464868
|
CCCCC=O
| 0.179537
|
c1cc(ccc1C=O)O
| -1.366257
|
CCCCC[N+](=O)[O-]
| 0.235506
|
CCc1ccc(cc1)O
| -0.646663
|
C1CC[S+2](C1)([O-])[O-]
| -1.307623
|
CC=C
| 1.338883
|
c1cc(c(c(c1c2cc(c(c(c2Cl)Cl)Cl)Cl)Cl)Cl)Cl
| -0.18559
|
CC(OC(=O)C)OC(=O)C
| -0.337504
|
C(C(CO)O)O
| -2.592232
|
CCCCCCCCCC
| 1.829273
|
CC1CCC(CC1)C
| 1.549431
|
CCOC(C)OCC
| 0.112908
|
CCOC(OCC)Oc1ccccc1
| -0.406798
|
CCCN(CCC)C(=O)SCCC
| -0.11363
|
CC[C@H](C)n1c(=O)c(c([nH]c1=O)C)Br
| -1.606121
|
CCCC1CCCC1
| 1.554761
|
CCCC
| 1.546766
|
CCCCCCC#C
| 1.176308
|
CCCSCCC
| 0.645941
|
CC(=O)Oc1ccccc1C(=O)O
| -1.66209
|
C1CNC1
| -0.494749
|
CCC(C)(C)C
| 1.656037
|
C(Cl)(Cl)Cl
| 0.699244
|
CCc1cccc(c1)O
| -0.678645
|
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