smiles
stringlengths 1
82
| activity
float64 -5.8
1.9
|
|---|---|
c1cc(cc(c1)Cl)O | -0.777256 |
COCCO | -0.777256 |
Cc1ccccn1 | -0.246889 |
CN1CCOCC1 | -0.697301 |
CCCO | -0.305522 |
C1COCCN1 | -0.92384 |
c1(c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)N(=O)=O | -0.404133 |
CC(C)C=C | 1.474806 |
CCC(CC)O | -0.172264 |
Cc1ccc(cc1)O | -0.646663 |
Cc1cnccn1 | -0.481423 |
Cc1cccc(n1)C | -0.236228 |
CC(=O)OCC(COC(=O)C)OC(=O)C | -1.368922 |
c1cc(ccc1[N+](=O)[O-])O | -1.848651 |
CS(=O)(=O)Cl | -0.310852 |
CCC/C=C/C=O | 0.006302 |
CCOP(=S)(OCC)Oc1ccc(cc1)[N+](=O)[O-] | -0.809238 |
CCOC(=O)C[C@H](C(=O)OCC)SP(=S)(OC)OC | -1.185026 |
Cc1cccs1 | 0.619289 |
CCCCCN | -0.10297 |
COc1cc(c(c(c1O)OC)Cl)C=O | -1.086415 |
CC/C=C\C | 1.336218 |
CCCCC(=O)OCC | 0.323456 |
C1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O | -4.481832 |
CCCCC(C)C | 1.767974 |
c12c(c(c(c(c1Cl)Cl)Cl)Cl)Oc3c(c(c(c(c3Cl)Cl)Cl)Cl)O2 | -0.220237 |
CBr | 0.768538 |
Cc1ccccc1C=O | -0.060327 |
Cc1cccc(c1)C | 0.765873 |
COc1ccccc1O | -0.596025 |
CCCCCCCC(=O)OC | 0.443388 |
N | -0.156273 |
c1ccncc1 | -0.26288 |
Cc1ccccc1O | -0.585364 |
c1ccc(cc1)n2c(=O)c(c(cn2)N)Cl | -3.39178 |
CCCCN | -0.142947 |
C(CO[N+](=O)[O-])O[N+](=O)[O-] | -0.540056 |
CCC(=O)O | -0.734613 |
CCc1cccnc1 | -0.236228 |
CCCNCCC | 0.014297 |
CCCOC(=O)CC | 0.336782 |
c1cc(c(c(c1)Cl)c2c(cc(cc2Cl)Cl)Cl)Cl | 0.46471 |
CC(=O)c1cccnc1 | -1.214343 |
C[C@@H](c1ccc(c(c1)F)c2ccccc2)C(=O)O | -1.256985 |
c1ccc(c(c1)N)Cl | -0.321513 |
CC(C)C(C)C(C)C | 1.669363 |
c1ccc(cc1)c2cc(c(c(c2Cl)Cl)Cl)Cl | 0.059605 |
CC(C)COC(=O)C(C)C | 0.536669 |
CCOC(=O)CCC(=O)OCC | -0.534726 |
C[C@H](CC(C)C)O | -0.007024 |
c1ccc2c(c1)ccc3c2cccc3 | -0.047001 |
C[N+](=O)[O-] | -0.084314 |
C1CCOC1 | 0.06227 |
c1ccc(c(c1)C=O)O | -0.260214 |
CCI | 0.78986 |
c1ccc(cc1)Br | 0.597968 |
CCOCCOCC | 0.043614 |
C1CNCCN1 | -0.985139 |
CCCC[C@@H](C)CC | 1.778635 |
CC[C@@H](C)c1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-] | -0.673315 |
CC(C)(C)O | -0.204246 |
Cc1ccc(c(c1)C)C | 0.757878 |
c1cc(c(cc1O)Cl)Cl | -0.955822 |
CCCCCCc1ccccc1 | 0.976421 |
CCC#C | 0.944439 |
CCN(CC)CC | 0.128899 |
CCCCCCOC(=O)C | 0.384755 |
CCCOC(=O)C | 0.243501 |
Cc1cc(ccc1Cl)O | -0.822564 |
c1c(=O)[nH]c(=O)[nH]c1Cl | -3.23187 |
CCCCCCCCC=O | 0.435393 |
COC(c1ccccc1)(OC)OC | -0.089644 |
CCOC(=O)CC(=O)OCC | -0.612016 |
CC1=CC(=O)CC(C1)(C)C | -0.393473 |
CCSC | 0.587307 |
CCOC(=O)c1ccc(cc1)O | -1.464868 |
CCCCC=O | 0.179537 |
c1cc(ccc1C=O)O | -1.366257 |
CCCCC[N+](=O)[O-] | 0.235506 |
CCc1ccc(cc1)O | -0.646663 |
C1CC[S+2](C1)([O-])[O-] | -1.307623 |
CC=C | 1.338883 |
c1cc(c(c(c1c2cc(c(c(c2Cl)Cl)Cl)Cl)Cl)Cl)Cl | -0.18559 |
CC(OC(=O)C)OC(=O)C | -0.337504 |
C(C(CO)O)O | -2.592232 |
CCCCCCCCCC | 1.829273 |
CC1CCC(CC1)C | 1.549431 |
CCOC(C)OCC | 0.112908 |
CCOC(OCC)Oc1ccccc1 | -0.406798 |
CCCN(CCC)C(=O)SCCC | -0.11363 |
CC[C@H](C)n1c(=O)c(c([nH]c1=O)C)Br | -1.606121 |
CCCC1CCCC1 | 1.554761 |
CCCC | 1.546766 |
CCCCCCC#C | 1.176308 |
CCCSCCC | 0.645941 |
CC(=O)Oc1ccccc1C(=O)O | -1.66209 |
C1CNC1 | -0.494749 |
CCC(C)(C)C | 1.656037 |
C(Cl)(Cl)Cl | 0.699244 |
CCc1cccc(c1)O | -0.678645 |