smiles
stringlengths 1
82
| activity
float64 -5.8
1.9
|
|---|---|
C(CCl)CCl
| 0.483366
|
CCCCCCCCCC(=O)C
| 0.414072
|
CCCCCC(=O)OCC
| 0.39275
|
c1cc(ccc1O)Cl
| -0.886528
|
C(CO[N+](=O)[O-])CO[N+](=O)[O-]
| -0.292196
|
CCCCCCCO
| -0.134952
|
CCOP(=O)(OCC)OCC
| -1.01179
|
C(Cl)(Cl)(Cl)Cl
| 1.008403
|
C(C(Cl)(Cl)Cl)(Cl)Cl
| 0.659267
|
CCCC(=O)OCCC
| 0.379425
|
NN
| -1.491519
|
C1COCCO1
| -0.361491
|
c1cc[nH]c1
| -0.286866
|
c1cc(cc(c1)O)C#N
| -1.5848
|
CC(C)(C)C(=O)OC
| 0.347443
|
c1ccnc(c1)Cl
| -0.182925
|
CC(C)(C)c1ccc(cc1)O
| -0.588029
|
c1ccc2cc(ccc2c1)O
| -1.174365
|
c1cc(cc(c1)Cl)N
| -0.564043
|
C=Cc1ccccc1
| 0.656601
|
CC(C)CCOC=O
| 0.419402
|
CCCCCCCCC
| 1.821277
|
C(C(Cl)Cl)(Cl)Cl
| 0.355438
|
CCOc1ccccc1
| 0.395416
|
CC(C)Cl
| 0.920453
|
C1CCCC1
| 1.306901
|
CCOP(=O)(OCC)O/C(=C/Cl)/c1ccc(cc1Cl)Cl
| -0.897188
|
CC(=O)CO[N+](=O)[O-]
| -0.609351
|
CN
| -0.225567
|
CCCCCCO
| -0.18559
|
C1CCC=CC1
| 1.024394
|
CNC
| -0.156273
|
C1CCC(CC1)N
| -0.236228
|
CC(C)COC=O
| 0.395416
|
C/C=C/C=O
| -0.137617
|
CC(C)CO[N+](=O)[O-]
| 0.486031
|
CC(=C)c1ccccc1
| 0.656601
|
C1CCC(C1)O
| -0.476093
|
C(CO)O
| -1.491519
|
c1ccc(c(c1)[N+](=O)[O-])O
| -0.233563
|
c1cc(c(cc1c2ccc(cc2F)F)C(=O)O)O
| -1.518171
|
C1CC=CC1
| 1.136331
|
C[C@H](C(F)(F)F)O
| -0.132287
|
Cc1ccccc1N
| -0.486753
|
c1cc2cccc3c2c(c1)CC3
| 0.147555
|
C[C@@H](C(F)(F)F)O
| -0.121626
|
CCCCCCl
| 0.96043
|
CC(=O)C1CCCCC1
| -0.052332
|
CCCCC(=O)CCCC
| 0.283479
|
CF
| 0.928448
|
CCC(=O)OC
| 0.206189
|
C(Br)(Br)Br
| 0.419402
|
C=C(Cl)Cl
| 1.053711
|
C=C(c1ccccc1)c2ccccc2
| 0.246166
|
C(I)I
| 0.323456
|
Cc1c[nH]cn1
| -1.75004
|
C[C@@H]1CC[C@H](C(=O)C1)C(C)C
| 0.312796
|
Cc1ccc(c(c1)C)O
| -0.614681
|
CCCCl
| 0.899131
|
CC(C)C(=O)C
| 0.123569
|
c1ccc(cc1)CCl
| 0.472705
|
c1cc(c(cc1c2c(c(cc(c2Cl)Cl)Cl)Cl)Cl)Cl
| -0.18026
|
Cc1ccc(cc1)C(C)C
| 0.805851
|
C=O
| 0.254162
|
CCNCC
| -0.097639
|
c1cc(cc(c1)O)[N+](=O)[O-]
| -1.576805
|
COCCN
| -0.7586
|
CC(=O)c1ccc(cc1)OC
| -0.18559
|
CCCCCC(=O)C
| 0.176872
|
CCN(CC)c1c(cc(c(c1[N+](=O)[O-])N)C(F)(F)F)[N+](=O)[O-]
| -0.5214
|
c1c(cc(cc1Cl)Cl)Cl
| 0.779199
|
Cc1cccnc1C
| -0.297527
|
CCCCCCCCBr
| 1.12567
|
[C@@H](C(F)(F)F)(F)Br
| 1.12034
|
c1cc(c(c(c1)Cl)C#N)Cl
| -0.26821
|
CCCCCCCN
| -0.023015
|
C=CC=C
| 1.136331
|
CCCC/C=C/C
| 1.434829
|
CC(=C)C
| 1.29624
|
CS
| 0.667262
|
CCc1ccccc1C
| 0.760543
|
c1cnc[nH]1
| -1.57947
|
Cc1cc(cnc1)C
| -0.302857
|
COC(OC)OC
| -0.19092
|
COC(=O)C(F)(F)F
| 0.693914
|
CC#C
| 0.859154
|
CC
| 1.474806
|
Cc1cc(cc(c1)C)C
| 0.747217
|
c1ccc2ccccc2c1
| 0.347443
|
CC(C)Br
| 0.859154
|
CCCCc1ccccc1
| 0.880475
|
Cc1ccc(cc1)N
| -0.497414
|
CCCC#C
| 0.989747
|
c1cc(cnc1)C#N
| -0.811903
|
CC(C)CC(=O)C
| 0.174207
|
C(F)(F)(F)F
| 1.818612
|
COc1ccc(cc1)C(=O)OC
| -0.43345
|
CCCS
| 0.693914
|
C=CCC=C
| 1.234942
|
c1ccc(cc1)CO
| -0.777256
|
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