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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