smiles
stringlengths 1
82
| activity
float64 -5.8
1.9
|
|---|---|
C(CCl)CCl | 0.483366 |
CCCCCCCCCC(=O)C | 0.414072 |
CCCCCC(=O)OCC | 0.39275 |
c1cc(ccc1O)Cl | -0.886528 |
C(CO[N+](=O)[O-])CO[N+](=O)[O-] | -0.292196 |
CCCCCCCO | -0.134952 |
CCOP(=O)(OCC)OCC | -1.01179 |
C(Cl)(Cl)(Cl)Cl | 1.008403 |
C(C(Cl)(Cl)Cl)(Cl)Cl | 0.659267 |
CCCC(=O)OCCC | 0.379425 |
NN | -1.491519 |
C1COCCO1 | -0.361491 |
c1cc[nH]c1 | -0.286866 |
c1cc(cc(c1)O)C#N | -1.5848 |
CC(C)(C)C(=O)OC | 0.347443 |
c1ccnc(c1)Cl | -0.182925 |
CC(C)(C)c1ccc(cc1)O | -0.588029 |
c1ccc2cc(ccc2c1)O | -1.174365 |
c1cc(cc(c1)Cl)N | -0.564043 |
C=Cc1ccccc1 | 0.656601 |
CC(C)CCOC=O | 0.419402 |
CCCCCCCCC | 1.821277 |
C(C(Cl)Cl)(Cl)Cl | 0.355438 |
CCOc1ccccc1 | 0.395416 |
CC(C)Cl | 0.920453 |
C1CCCC1 | 1.306901 |
CCOP(=O)(OCC)O/C(=C/Cl)/c1ccc(cc1Cl)Cl | -0.897188 |
CC(=O)CO[N+](=O)[O-] | -0.609351 |
CN | -0.225567 |
CCCCCCO | -0.18559 |
C1CCC=CC1 | 1.024394 |
CNC | -0.156273 |
C1CCC(CC1)N | -0.236228 |
CC(C)COC=O | 0.395416 |
C/C=C/C=O | -0.137617 |
CC(C)CO[N+](=O)[O-] | 0.486031 |
CC(=C)c1ccccc1 | 0.656601 |
C1CCC(C1)O | -0.476093 |
C(CO)O | -1.491519 |
c1ccc(c(c1)[N+](=O)[O-])O | -0.233563 |
c1cc(c(cc1c2ccc(cc2F)F)C(=O)O)O | -1.518171 |
C1CC=CC1 | 1.136331 |
C[C@H](C(F)(F)F)O | -0.132287 |
Cc1ccccc1N | -0.486753 |
c1cc2cccc3c2c(c1)CC3 | 0.147555 |
C[C@@H](C(F)(F)F)O | -0.121626 |
CCCCCCl | 0.96043 |
CC(=O)C1CCCCC1 | -0.052332 |
CCCCC(=O)CCCC | 0.283479 |
CF | 0.928448 |
CCC(=O)OC | 0.206189 |
C(Br)(Br)Br | 0.419402 |
C=C(Cl)Cl | 1.053711 |
C=C(c1ccccc1)c2ccccc2 | 0.246166 |
C(I)I | 0.323456 |
Cc1c[nH]cn1 | -1.75004 |
C[C@@H]1CC[C@H](C(=O)C1)C(C)C | 0.312796 |
Cc1ccc(c(c1)C)O | -0.614681 |
CCCCl | 0.899131 |
CC(C)C(=O)C | 0.123569 |
c1ccc(cc1)CCl | 0.472705 |
c1cc(c(cc1c2c(c(cc(c2Cl)Cl)Cl)Cl)Cl)Cl | -0.18026 |
Cc1ccc(cc1)C(C)C | 0.805851 |
C=O | 0.254162 |
CCNCC | -0.097639 |
c1cc(cc(c1)O)[N+](=O)[O-] | -1.576805 |
COCCN | -0.7586 |
CC(=O)c1ccc(cc1)OC | -0.18559 |
CCCCCC(=O)C | 0.176872 |
CCN(CC)c1c(cc(c(c1[N+](=O)[O-])N)C(F)(F)F)[N+](=O)[O-] | -0.5214 |
c1c(cc(cc1Cl)Cl)Cl | 0.779199 |
Cc1cccnc1C | -0.297527 |
CCCCCCCCBr | 1.12567 |
[C@@H](C(F)(F)F)(F)Br | 1.12034 |
c1cc(c(c(c1)Cl)C#N)Cl | -0.26821 |
CCCCCCCN | -0.023015 |
C=CC=C | 1.136331 |
CCCC/C=C/C | 1.434829 |
CC(=C)C | 1.29624 |
CS | 0.667262 |
CCc1ccccc1C | 0.760543 |
c1cnc[nH]1 | -1.57947 |
Cc1cc(cnc1)C | -0.302857 |
COC(OC)OC | -0.19092 |
COC(=O)C(F)(F)F | 0.693914 |
CC#C | 0.859154 |
CC | 1.474806 |
Cc1cc(cc(c1)C)C | 0.747217 |
c1ccc2ccccc2c1 | 0.347443 |
CC(C)Br | 0.859154 |
CCCCc1ccccc1 | 0.880475 |
Cc1ccc(cc1)N | -0.497414 |
CCCC#C | 0.989747 |
c1cc(cnc1)C#N | -0.811903 |
CC(C)CC(=O)C | 0.174207 |
C(F)(F)(F)F | 1.818612 |
COc1ccc(cc1)C(=O)OC | -0.43345 |
CCCS | 0.693914 |
C=CCC=C | 1.234942 |
c1ccc(cc1)CO | -0.777256 |