smiles
stringlengths 1
71
| activity
float64 -5.56
1.86
|
|---|---|
Cc1ccccn1 | -0.209828 |
CCOP(=S)(OCC)SCSc1ccc(Cl)cc1 | -0.689639 |
CCCOC=O | 0.341826 |
CCc1cccc(CC)c1N(COC)C(=O)CCl | -1.128397 |
CN(C)c1ccccc1 | 0.09294 |
CN(C)CCOC(c1ccccc1)c1ccccc1 | -1.418336 |
CCCNCCC | 0.041624 |
Cc1ccc(C(C)C)cc1 | 0.803676 |
Cc1cccs1 | 0.624068 |
Clc1cc2c(cc1Cl)Oc1cc(Cl)c(Cl)cc1O2 | 0.113467 |
CC=O | 0.080111 |
CCCCC(C)=O | 0.136559 |
CCCCCCl | 0.952494 |
O=Cc1ccc(O)cc1 | -1.287478 |
Nc1cccc(Cl)c1 | -0.515162 |
COC(=O)CCl | -0.048181 |
Cc1ccc(C)c2ccccc12 | 0.254588 |
CCCCCCCC(=O)OC | 0.454723 |
c1ccc(-c2ccccc2)cc1 | 0.285378 |
CC[C@@H](O)C(C)C | -0.017391 |
Clc1ccccc1-c1ccccc1 | 0.287944 |
Clc1c(Cl)c(Cl)c2c(c1Cl)Oc1ccccc1O2 | 0.00057 |
CNC(=O)O/N=C\C(C)(C)SC | -1.546627 |
OCc1ccccc1 | -0.720429 |
CC(Cl)Cl | 0.762623 |
CCCCC(C)C | 1.729942 |
Cn1ccnc1 | -1.179713 |
Clc1ccc(Cl)c(Cl)c1 | 0.690779 |
Brc1ccccc1 | 0.603541 |
CBr | 0.767754 |
CC(C)O | -0.238052 |
C=C(Cl)Cl | 1.042299 |
C#CCC | 0.937099 |
CC(C)(C)C | 1.622177 |
Cc1cccc(C)c1 | 0.765189 |
FCCl | 0.780584 |
CC(C)C[C@@H](C)O | 0.021097 |
Cc1ccccc1 | 0.747228 |
CCSSCC | 0.557356 |
Nc1cccc2c1C(=O)c1ccccc1C2=O | -1.443994 |
c1ccccc1 | 0.747228 |
CC[C@H](C)O[N+](=O)[O-] | 0.511171 |
CCCCCI | 0.942231 |
CC(C)CCC(C)(C)C | 1.729942 |
CCCCCCCCCO | -0.017391 |
CC(C)[C@@H]1CC[C@@H](C)CC1=O | 0.328997 |
CCSCC | 0.603541 |
COc1c(O)c(OC)c(Cl)c(C=O)c1Cl | -1.248991 |
CCc1ccncc1 | -0.235486 |
CCCl | 0.816505 |
CC(=O)c1ccncc1 | -0.977012 |
CCCOCCO | -0.663981 |
CCCc1ccccc1 | 0.842164 |
COc1ccc(C(C)=O)cc1 | -0.150814 |
Cc1cc(C)cc(O)c1 | -0.630625 |
CCCC[N+](=O)[O-] | 0.18531 |
Clc1ccc(-c2c(Cl)c(Cl)cc(Cl)c2Cl)cc1Cl | -0.145682 |
CC(=O)Oc1ccccc1C(=O)O | -1.572286 |
Nc1ccccc1Cl | -0.281671 |
OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O | -5.557025 |
C/C=C/CCCC | 1.409213 |
FC1(F)C(F)(F)C(F)(F)C1(F)F | 1.858234 |
CN(C)C(=O)c1ccc([N+](=O)[O-])cc1 | -2.088018 |
CCCCCCOC(C)=O | 0.398274 |
CCBr | 0.788281 |
CCCCCC=O | 0.257154 |
Oc1ccc(F)cc1 | -0.610098 |
CCc1ccc(O)cc1 | -0.594703 |
CCOC(C)OCC | 0.136559 |
N#Cc1cccnc1 | -0.753785 |
O=c1[nH]c(=O)[nH]c(=O)[nH]1 | -3.655743 |
CC(C)(C)c1ccc(O)cc1 | -0.538255 |
CCCCOC(C)=O | 0.300773 |
ClC(Cl)(Cl)Cl | 0.998679 |
C1CNCCN1 | -0.920564 |
CCC[C@@H](O)CC | -0.063576 |
CCc1ccccc1 | 0.775452 |
CCl | 0.837032 |
Clc1ccc(-c2cc(Cl)c(Cl)c(Cl)c2Cl)cc1Cl | 0.198139 |
Cc1ccccc1O | -0.535689 |
CC[C@H](C)O | -0.207262 |
CCO | -0.304764 |
OCC(F)(F)F | -0.127721 |
ClCCCCl | 0.49321 |
CCCO | -0.266276 |
COc1ccccc1N | -0.592137 |
CC(=O)OCC(COC(C)=O)OC(C)=O | -1.290044 |
CCc1ccc(C)cc1 | 0.734399 |
ClC(Cl)C(Cl)(Cl)Cl | 0.662555 |
Clc1cc2c(cc1Cl)Oc1ccccc1O2 | 0.064716 |
CCCCCC1CCCC1 | 1.63244 |
Nc1ccc(O)c2c1C(=O)c1ccccc1C2=O | -1.467087 |
C=CCC=C | 1.216775 |
CCC(C)(C)CC | 1.635006 |
ClCC(Cl)Cl | 0.467552 |
F[C@H](Br)C(F)(F)F | 1.106444 |
Cc1ccccc1Cl | 0.685648 |
CCCCBr | 0.875519 |
CCCOCCC | 0.680516 |
C1CCCCC1 | 1.29375 |
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The dataset is created using data from the deepchem library introduced by moleculenet. The dataset is split in a random fashion and normalized using z_score. The random seed used for splitting is 123. The smiles are canonicalized using RDkit.
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