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 |