smiles
stringlengths 1
71
| activity
float64 -5.56
1.86
|
|---|---|
COP(=O)(OC)[C@@H](O)C(Cl)(Cl)Cl
| -2.290719
|
C1=CCCC1
| 1.121839
|
Clc1ccc2c(c1)Oc1ccccc1O2
| 0.182744
|
CCCC#N
| 0.044189
|
CCCCN
| -0.109761
|
C=C(C)[C@@H]1CC=C(C)[C@@H](O)C1
| -0.161077
|
Nc1cnn(-c2ccccc2)c(=O)c1Cl
| -3.237512
|
Nc1ccc([N+](=O)[O-])cc1
| -1.541496
|
CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O
| 0.157086
|
[O-][S+2]1([O-])CCCC1
| -1.23103
|
Cc1ccc2cc(C)ccc2c1
| 0.303339
|
CC(=O)c1cccnc1
| -1.141226
|
Clc1cc(Cl)c2c(c1Cl)Oc1ccccc1O2
| -0.06101
|
CC(C)c1ccccc1
| 0.901178
|
CCN
| -0.176472
|
Cc1ccnc(C)c1
| -0.268842
|
CCCCCCCCC=O
| 0.447025
|
CCOCCOCC
| 0.069848
|
CCCCC(=O)OCC
| 0.33926
|
CC(C)[N+](=O)[O-]
| 0.175047
|
Cc1ccc(C(=O)N(C)C)cc1
| -1.526101
|
CC[C@H](C)c1ccccc1
| 0.86269
|
Oc1cccc(Cl)c1
| -0.720429
|
CCOP(=O)(OCC)OCC
| -0.946222
|
CS
| 0.670253
|
O=c1[nH]cc(I)c(=O)[nH]1
| -3.825088
|
COc1cccc(O)c1
| -0.987276
|
Cc1[nH]c(=O)n(C(C)(C)C)c(=O)c1Cl
| -1.880186
|
Cc1ccncc1C
| -0.361212
|
CC(=O)C(C)C
| 0.146823
|
CCCCCOC(=O)CC
| 0.436762
|
COS(C)(=O)=O
| -0.271408
|
OC1CCCCC1
| -0.422792
|
O=Cc1ccccc1
| -0.053312
|
C[C@H]1CCCO1
| 0.131428
|
COC=O
| 0.264851
|
O=[N+]([O-])c1ccccc1O
| -0.196999
|
Nc1ccc(Cl)cc1
| -0.535689
|
CC(C)CCOC=O
| 0.43163
|
Cc1ccc(C)nc1
| -0.232921
|
O=Cc1ccncc1
| -0.817931
|
CCC(C)(C)O
| -0.158511
|
c1ccc2ncccc2c1
| -0.489504
|
Brc1ccc(Br)cc1
| 0.388011
|
C=C(C)C
| 1.275789
|
CCNCC
| -0.066141
|
CN(C)C(=O)c1ccccc1
| -1.405507
|
CCCCO
| -0.232921
|
Cc1ccccc1N
| -0.440753
|
CCCCS
| 0.724135
|
N#Cc1cccc(O)c1
| -1.497877
|
CC(C)=CCC/C(C)=C\CO
| -0.248316
|
CCCCCCI
| 0.998679
|
CCOCCOC(C)=O
| -0.384305
|
ClCCOCCCl
| -0.107195
|
CSC
| 0.565054
|
CCCSC(=O)N(CCC)CCC
| -0.081536
|
BrCCBr
| 0.380314
|
CCC(C)C
| 1.588821
|
O=Cc1cccnc1
| -0.843589
|
CCc1cccnc1
| -0.199565
|
C[C@H](C(=O)O)c1ccc(-c2ccccc2)c(F)c1
| -1.182279
|
CCCOC
| 0.552224
|
CCCN(CCC)c1c([N+](=O)[O-])cc(S(C)(=O)=O)cc1[N+](=O)[O-]
| -1.069382
|
Clc1cccnc1
| -0.050746
|
O=C1CCCC1
| -0.227789
|
CCOP(=S)(OCC)Oc1ccc([N+](=O)[O-])cc1
| -0.751219
|
O=[N+]([O-])c1cccc(O)c1
| -1.490179
|
CC(C)(C)c1ccccc1
| 0.865256
|
c1ccc2c(c1)Cc1ccccc1-2
| 0.118599
|
COP(=O)(OC)OC
| -1.254122
|
Cc1ccc(C)cc1
| 0.772886
|
COc1ccc(C(=O)N(C)C)cc1
| -1.84683
|
O=[N+]([O-])OCCO
| -1.120699
|
Nc1ccc2ccccc2c1
| -0.938525
|
COP(=S)(OC)Oc1ccc([N+](=O)[O-])cc1
| -0.866682
|
C=C(C)[C@@H]1CC[C@@H](C)C(=O)C1
| 0.015965
|
CC[N+](=O)[O-]
| 0.026229
|
C=C(c1ccccc1)c1ccccc1
| 0.264851
|
ClC(Cl)=C(Cl)Cl
| 1.003811
|
CN1CCNCC1
| -1.0155
|
CC(=O)C1CC1
| -0.204696
|
N#Cc1ccccc1
| -0.073839
|
CC1=CC(=O)[C@H](C(C)C)CC1
| -0.179038
|
NC1CCCCC1
| -0.199565
|
CCCCCc1ccccc1
| 0.919139
|
CC(C)NC(C)C
| 0.151954
|
COC(C)(C)C
| 0.411104
|
CCOCC
| 0.570185
|
CNC(=O)Oc1cccc2ccccc12
| -1.44656
|
O=c1[nH]cc(Cl)c(=O)[nH]1
| -3.573636
|
FC(F)(F)c1ccccc1
| 0.914007
|
C[C@H]1CC[C@H](C)O1
| 0.228929
|
Clc1ccc(-c2cc(Cl)c(Cl)c(Cl)c2Cl)c(Cl)c1Cl
| -0.150814
|
CCOC(=O)CC(=O)OCC
| -0.561347
|
CCCc1ccc(O)cc1
| -0.358647
|
Clc1cc(Cl)c(-c2c(Cl)cccc2Cl)c(Cl)c1
| 0.475249
|
CCCCCCCI
| 1.04743
|
ClC(Cl)Cl
| 0.701043
|
COCOC
| 0.226364
|
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