smiles
stringlengths 1
82
| activity
float64 -5.8
1.9
|
|---|---|
Cc1ccc(cc1)C=O | -0.150943 |
CC(=C)C=C | 1.168313 |
CC[C@@H](C)CO | -0.19092 |
COC(CCl)(OC)OC | -0.236228 |
Cc1cccc(c1C)Nc2ccccc2C(=O)O | -0.819899 |
CC(C)CCOC(=O)C | 0.398081 |
Cc1ccc(cc1)Br | 0.616624 |
CCOP(=S)(OCC)SCSCC | -0.177594 |
C1[C@H]([C@@H]2[C@H]([C@H]1Cl)[C@]3(C(=C([C@@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl)Cl | 0.070266 |
CCCCCCCCO | -0.10297 |
c1ccc(cc1)c2ccccc2 | 0.267488 |
c1ccc(cc1)N | -0.476093 |
CCCc1ccc(c(c1)OC)O | -0.414794 |
C(Br)Br | 0.46471 |
C1(C(C(C1(F)F)(F)F)(F)F)(F)F | 1.901232 |
CCCCCC#C | 1.146991 |
COc1cccc(c1O)OC | -0.867871 |
CC(C)OC(C)C | 0.845828 |
c1cc(ccc1C#N)O | -1.723389 |
COP(=S)(OC)SCn1c(=O)c2ccccc2nn1 | -1.686076 |
CCCCCCCC=O | 0.376759 |
c1cc2ccc3cccc4c3c2c(c1)cc4 | -0.217572 |
CC[N+](=O)[O-] | -0.001694 |
CC(=O)C(C)(C)C | 0.158216 |
C(=C/Cl)\Cl | 0.779199 |
CCCCCC(=O)OC | 0.323456 |
c1ccc2c(c1)C(=O)c3c(ccc(c3C2=O)N)N | -2.171136 |
CC(Cl)(Cl)Cl | 0.936444 |
CCC(=O)CC | 0.078261 |
c1cc(cc(c1)[N+](=O)[O-])N | -1.368922 |
CC(C)CC(C)C | 1.741323 |
Cc1cccc(c1C)O | -0.654658 |
CC(C)C=O | 0.224845 |
c1ccc(cc1)O | -0.771926 |
CCCOCCO | -0.718622 |
c1c2c(cc(c1Cl)Cl)Oc3cc(c(cc3O2)Cl)Cl | 0.088922 |
C(CBr)Br | 0.366099 |
CCCCCCO[N+](=O)[O-] | 0.544665 |
CCCCCCCC=C | 1.536105 |
C(C(F)(F)F)Cl | 1.003073 |
S | 0.80052 |
CCCCNCCCC | 0.123569 |
CCCCCCCCC(=O)C | 0.363434 |
C[C@@H](c1cccc(c1)C(=O)c2ccccc2)C(=O)O | -1.885963 |
CCCCCCN | -0.065658 |
c1ccc(cc1)C#N | -0.105635 |
CC=O | 0.054275 |
CC(=O)N1CCCC1 | -1.624778 |
c1ccc(cc1)F | 0.773869 |
c1ccc(cc1)Cn2ccnc2 | -1.046437 |
CCCCC/C=C/C=O | 0.072931 |
CC(=O)O | -0.795912 |
c1c(c(c(c(c1Cl)Cl)Cl)Cl)c2c(cc(c(c2Cl)Cl)Cl)Cl | -0.241558 |
C[C@@H]1CC[C@H]([C@@H](C1)O)C(C)C | 0.13423 |
c1cnccc1C=O | -0.878532 |
CCCCOCCCC | 0.765873 |
c1cnccc1C#N | -0.617346 |
CCBr | 0.78986 |
Cc1ccccc1C | 0.747217 |
Cc1ccc(c(c1)O)C | -0.588029 |
C(C(F)(F)F)O | -0.161603 |
C(C(Cl)(Cl)Cl)(Cl)(Cl)Cl | 0.816511 |
CCCCCC(=O)N | -1.494185 |
COS(=O)(=O)OC | -0.372151 |
c1cc(cc(c1)C(F)(F)F)C(F)(F)F | 1.272254 |
CCCC(=O)OC | 0.232841 |
c1ccsc1 | 0.613959 |
c1cc(cnc1)C=O | -0.905184 |
CC(=CCC[C@](C)(C=C)OC(=O)C)C | 0.323456 |
CC(C)COC(=O)C | 0.358103 |
CCc1ccccc1 | 0.776534 |
CCCCCO | -0.230898 |
CCCCCCCCCCO | 0.016962 |
CC(C)CBr | 0.979086 |
C1[C@@H]2[C@H]3[C@@H]([C@H]1[C@H]4[C@@H]2O4)[C@@]5(C(=C([C@]3(C5(Cl)Cl)Cl)Cl)Cl)Cl | -0.297527 |
CCCCCCCI | 1.059041 |
CC[C@@H](C)C(C)C | 1.658703 |
COc1ccccc1OC | -0.43345 |
c1ccc2c(c1)cccc2N | -0.953157 |
Cc1ccc(cc1C)O | -0.745274 |
CC1(Cc2cccc(c2O1)OC(=O)NC)C | -1.574139 |
Cc1cccc(c1C)C | 0.664597 |
C(CCCl)CCl | 0.368764 |
CC1CCCC1 | 1.410842 |
c1ccc2c(c1)C(=O)c3cccc(c3C2=O)N | -1.528832 |
CCCCOC[C@H](C)O | -0.540056 |
COC=O | 0.246166 |
Cc1cccc(c1)[N+](=O)[O-] | 0.067601 |
C[C@@H](CCl)Cl | 0.648606 |
Cc1ccccc1[N+](=O)[O-] | 0.032953 |
CCC[C@H](CC)O | -0.094974 |
CCCC=O | 0.13956 |
COC(=O)c1ccc(cc1)[N+](=O)[O-] | -0.84655 |
CCC(C)(C)CC | 1.669363 |
C1CCC(=O)CC1 | -0.321513 |
c1ccc(cc1)C(F)(F)F | 0.920453 |
C(=C(Cl)Cl)(Cl)Cl | 1.013733 |
c1ccc2c(c1)C(=O)c3cccc(c3C2=O)NCCO | -2.800114 |
c1cc2c(cc1Cl)Oc3ccc(cc3O2)Cl | 0.008967 |
CNC(=O)Oc1cccc2c1cccc2 | -1.531497 |
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