smiles
stringlengths 1
98
| activity
float64 -4.03
2.2
|
|---|---|
Cc1cccc2c(C)cccc12 | -0.761458 |
CCCC(C)(C)O | 1.219795 |
CCCCN(CC)c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O | -1.163952 |
Sc2nc1ccccc1s2 | -0.052482 |
CCCC(=C)C | 0.018462 |
CC(C)N(C(C)C)C(=O)SCC(Cl)=C(Cl)Cl | -0.856524 |
NC(=O)NCc1ccccc1 | 1.002231 |
O=N(=O)c1cc(Cl)c(Cl)cc1 | -0.061942 |
ClCCl | 1.15358 |
C/C=C/C=O | 1.602898 |
CC1CC2C3CCC(O)(C(=O)C)C3(C)CC(O)C2(F)C4(C)C=CC(=O)C=C14 | -0.487138 |
CCCC/C=C/C | -0.35518 |
CCSCC | 0.817775 |
CCCCCc1ccccc1 | -0.743012 |
CNC(=O)Oc1cc(C)cc(C)c1 | 0.230824 |
COc2cc1c(N)nc(nc1c(OC)c2OC)N3CCN(CC3)C(=O)OCC(C)(C)O | -0.269101 |
FC(F)(Cl)C(F)(F)Cl | 0.155623 |
c1ccoc1 | 1.063717 |
c1ccc(cc1)c2ccccc2 | -0.603488 |
Brc1ccc2ccccc2c1 | -0.629501 |
Oc1cccc2ccccc12 | 0.401565 |
CCCCCCCI | -0.823417 |
c1ccnnc1 | 1.971811 |
CCCOC(=O)CCC | 0.623859 |
CI | 0.978583 |
CCC=C | 0.533995 |
Clc1cccc(n1)C(Cl)(Cl)Cl | -0.326803 |
CSc1nc(NC(C)C)nc(NC(C)C)n1 | -0.487611 |
CCc1cccc(C)c1N(C(C)COC)C(=O)CCl | 0.160352 |
COCCCNc1nc(NC(C)C)nc(SC)n1 | 0.066705 |
O=C1N(COC(=O)CCCCC)C(=O)C(N1)(c2ccccc2)c3ccccc3 | -1.332328 |
CCCCCC(=O)OC | 0.567103 |
O2c1cc(C)ccc1N(C)C(=O)c3cc(N)cnc23 | 0.012314 |
COCC(=O)N(C(C)C(=O)OC)c1c(C)cccc1C | 0.694331 |
Cc1ccccc1O | 1.15831 |
Cc1cc(C)c(C)cc1C | -0.719364 |
CCCCOc1ccc(C(=O)OCC)c(c1)N(CC)CC | -0.36464 |
CC(C)CCOC(=O)C | 0.543454 |
OCC1OC(C(O)C1O)n2cnc3c(O)ncnc23 | 0.869801 |
CC12CCC(CC1)C(C)(C)O2 | 0.675885 |
COC(=O)c1cc(O)c(O)c(O)c1 | 0.865071 |
Oc1ccc(cc1)C2(OC(=O)c3ccccc23)c4ccc(O)cc4 | 0.079948 |
CNC(=O)Oc1ccc(N(C)C)c(C)c1 | 0.335349 |
CCC(C)(C)O | 1.522494 |
CCCCCCCC | -1.026792 |
NC(=S)Nc1ccccc1 | 0.614399 |
Cc1ccc(O)c(C)c1 | 0.888719 |
Clc1ccc(CN(C2CCCC2)C(=O)Nc3ccccc3)cc1 | -1.346044 |
OC(Cn1cncn1)(Cn2cncn2)c3ccc(F)cc3F | 0.60021 |
C=CC=O | 1.721139 |
C=CCC=C | 0.46305 |
CC(=O)SC4CC1=CC(=O)CCC1(C)C5CCC2(C)C(CCC23CCC(=O)O3)C45 | -0.522137 |
CCOC2Oc1ccc(OS(C)(=O)=O)cc1C2(C)C | -0.165994 |
CCCOC(=O)C | 1.111013 |
CCO | 1.971811 |
CCCCCCCCl | -0.440314 |
Nc1cccc2ccccc12 | 0.543454 |
o1c2ccccc2c3ccccc13 | -0.724094 |
CCOc1ccccc1 | 0.349538 |
CCCCCCCCC(=O)OCC | -0.345721 |
CCCCCCCC(=O)OC | -0.047753 |
CCSC(=O)N(CC)C1CCCCC1 | -0.156535 |
COc1ccc(C=CC)cc1 | -0.028834 |
ClC(Cl)(Cl)C(NC=O)N1C=CN(C=C1)C(NC=O)C(Cl)(Cl)Cl | -0.530178 |
CC(C)CC(C)(C)O | 1.01642 |
C1Cc2c3c1cccc3cc4c2ccc5ccccc54 | -2.261232 |
c1cc(C)cc2c1c3cc4cccc5CCc(c45)c3cc2 | -2.29434 |
Clc1ccc(cc1Cl)c2ccccc2 | -1.570702 |
CC34CC(=O)C1C(CCC2=CC(=O)CCC12C)C3CCC4(=O) | -0.194372 |
O=c2c(C3CCCc4ccccc43)c(O)c1ccccc1o2 | 0.108326 |
c1ccc2c(c1)cnc3ccccc23 | 0.136704 |
C/C1CCCCC1\C | -0.582204 |
ClC4=C(Cl)C5(Cl)C3C1CC(C2OC12)C3C4(Cl)C5(Cl)Cl | -1.523406 |
ClC(Cl)C(Cl)(Cl)Cl | 0.221838 |
CCCCCCC(C)O | 0.46305 |
CCCCCCl | 0.160352 |
Oc1ccncc1 | 1.933974 |
CCOC(=O)c1ccc(O)cc1 | 0.340079 |
CN(C(=O)COc1nc2ccccc2s1)c3ccccc3 | -0.853213 |
CCCOC=O | 1.219795 |
COc1ccccc1Cl | 0.288053 |
CC34CC(O)C1(F)C(CCC2=CC(=O)C=CC12C)C3CC(O)C4(O)C(=O)CO | -0.288965 |
CN(C)C(=O)Nc1ccc(Cl)cc1 | 0.084678 |
Cc1c[nH]c(=O)[nH]c1=O | 0.739262 |
CC1(OC(=O)N(C1=O)c2cc(Cl)cc(Cl)c2)C=C | -0.877808 |
CCNc1nc(NC(C)C)nc(SC)n1 | 0.013733 |
CCCCC1C(=O)N(N(C1=O)c2ccc(O)cc2)c3ccccc3 | -0.312614 |
CCC1(C(=O)NC(=O)NC1=O)C2=CCCCC2 | 0.425213 |
C1Cc2cccc3cccc1c23 | -0.738283 |
CCCC(C)C1(CC)C(=O)NC(=S)NC1=O | -0.137616 |
Clc1ccc(Cl)c(Cl)c1 | -0.246398 |
Clc1cc(Cl)c(Cl)cc1Cl | -1.178141 |
NNc1ccccc1 | 1.484656 |
CC(C)N(C(=O)CCl)c1ccccc1 | 0.278594 |
c1ccccc1NC(=O)c2c(O)cccc2 | -0.246398 |
CCCCNC(=O)n1c(NC(=O)OC)nc2ccccc12 | -0.857943 |
CC=C(C(=CC)c1ccc(O)cc1)c2ccc(O)cc2 | -0.889632 |
Clc1c(Cl)c(Cl)c(N(=O)=O)c(Cl)c1Cl | -1.301112 |
Clc1ccccc1c2ccccc2Cl | -1.040981 |
Cc1cc(C)cc(O)c1 | 0.789397 |