smiles
stringlengths 1
71
| activity
float64 -5.56
1.86
|
|---|---|
CCCC(C)(C)O | -0.027654 |
C=CCO | -0.312461 |
CCCCCC(=O)OCC | 0.405972 |
CCCCCBr | 0.952494 |
CCCCCCC=O | 0.293075 |
CCS | 0.685648 |
Cc1cccc(O)c1 | -0.43049 |
Clc1cc(-c2ccccc2)c(Cl)c(Cl)c1Cl | 0.085243 |
Cc1cnccn1 | -0.435622 |
CCCC1CCCC1 | 1.524675 |
CC(C)Cc1ccc([C@H](C)C(=O)O)cc1 | -0.817931 |
Cc1cc(O)ccc1Cl | -0.764048 |
CCCI | 0.842164 |
CCCCOCCCC | 0.765189 |
CCCCCC | 1.614479 |
CCc1cccc2ccccc12 | 0.362353 |
CCCC[C@@H](C)CC | 1.740205 |
COc1cc(C)ccc1O | -0.510031 |
CC(=O)OCC(C)C | 0.372616 |
Clc1c(Cl)c(Cl)c2c(c1Cl)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1O2 | -0.18417 |
CCOC(C)=O | 0.223798 |
COC(=O)c1ccc([N+](=O)[O-])cc1 | -0.787141 |
CCOCCO | -0.73839 |
O=c1[nH]cc(C(F)(F)F)c(=O)[nH]1 | -2.988626 |
CC(=O)C(C)(C)C | 0.180179 |
BrCBr | 0.475249 |
O=[N+]([O-])OCCO[N+](=O)[O-] | -0.49207 |
CCC=O | 0.098072 |
CCCN(CCC)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-] | 0.144257 |
CCCCCCO[N+](=O)[O-] | 0.552224 |
c1cc[nH]c1 | -0.248316 |
Oc1ccc(Cl)cc1 | -0.825628 |
CCCCCC(N)=O | -1.410638 |
CN1CCN(C)CC1 | -0.966749 |
C=CCCCC | 1.383554 |
CC[C@@H](C)C(C)C | 1.624743 |
CCC[C@@H](C)O | -0.148248 |
COC | 0.488079 |
CCCCCC(C)=O | 0.198139 |
CCc1cccc(O)c1 | -0.625493 |
FC(F)(F)c1cccc(C(F)(F)F)c1 | 1.252697 |
CCCCl | 0.89348 |
Clc1ccccc1 | 0.690779 |
Cn1cccc1 | 0.236627 |
N#Cc1c(Cl)cccc1Cl | -0.230355 |
O=C1[C@@H]2CC=CC[C@H]2C(=O)N1SC(Cl)(Cl)Cl | -1.333663 |
C#CCCCCC | 1.132103 |
CCC/C=C/C=O | 0.033926 |
OCC(O)CO | -2.467762 |
Cl/C=C\Cl | 0.67795 |
CCOC(=O)c1ccccc1 | 0.044189 |
CCCCCC(=O)OC | 0.33926 |
CCC(=O)O | -0.679376 |
C#CC | 0.854993 |
CCN(CC)c1c([N+](=O)[O-])cc(C(F)(F)F)c(N)c1[N+](=O)[O-] | -0.474109 |
CC(=O)OC(C)C | 0.300773 |
CSSC | 0.508605 |
CNC | -0.12259 |
CC(C)Cl | 0.914007 |
COc1cc(C=O)c(Cl)c(OC)c1O | -1.018066 |
C#CCCCCCC | 1.160327 |
CCCN(CC1CC1)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-] | 0.349524 |
ICI | 0.33926 |
OC1CCCC1 | -0.43049 |
C[C@H](O)C(F)(F)F | -0.089234 |
S | 0.798544 |
FC(F)(F)c1ccccc1C(F)(F)F | 1.252697 |
CCCCCO | -0.194433 |
COc1ccccc1O | -0.545952 |
ClCC(Cl)(Cl)Cl | 0.611239 |
C=CCCl | 0.8319 |
Oc1ccc(Br)cc1 | -0.52286 |
CC(=O)c1ccccc1 | -0.196999 |
CN(C)C(=O)Nc1ccccc1 | -1.364453 |
CCCC(=O)OC | 0.252022 |
ClCCCl | 0.518869 |
CC(Cl)(Cl)Cl | 0.929402 |
CCCCC | 1.568294 |
Cc1ccc(O)cc1C | -0.689639 |
FC(F)(F)F | 1.778693 |
CC(C)C | 1.568294 |
CCNc1nc(NC(C)C)nc(SC)n1 | -0.98471 |
O[C@@H]1[C@@H](O)[C@@H](O)OC[C@H]1O | -4.286938 |
O=Cc1cccc(O)c1 | -1.464521 |
O=S1OC[C@@H]2[C@H](CO1)[C@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl | -0.107195 |
CCOP(=S)(OCC)Oc1cc(C)nc(C(C)C)n1 | -0.684507 |
ClCCCCCl | 0.382879 |
N#Cc1ccncc1 | -0.566479 |
COC(=O)c1ccc(O)cc1 | -1.461955 |
CC(C)C=O | 0.244324 |
OCCc1ccccc1 | -0.764048 |
OCCCc1ccccc1 | -0.797404 |
Clc1ccc2c(c1)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1O2 | -0.086668 |
Nc1ccc(N)c2c1C(=O)c1ccccc1C2=O | -2.06236 |
CCCC(C)C | 1.622177 |
Cc1ccc(N)cc1 | -0.451017 |
O=c1[nH]cc(F)c(=O)[nH]1 | -3.363238 |
CC(C)=CCC/C(C)=C/CO | -0.163643 |
CN | -0.189301 |
C[C@@H](CCO[N+](=O)[O-])O[N+](=O)[O-] | -0.12259 |