smiles
stringlengths 1
98
| activity
float64 -4.03
2.2
|
|---|---|
Cc1ccc(C)cc1 | 0.141434 |
ClC1C=CC2C1C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl | -1.536176 |
Clc1ccc(cc1)c2cccc(Cl)c2Cl | -1.523406 |
COc1ncnc2nccnc12 | 0.926557 |
C1CCCCCCC1 | -0.511259 |
Oc1ccc(Cl)cc1Cl | 0.718452 |
CCCCCCC(=O)C | 0.481969 |
CCN2c1ncccc1N(CC)C(=O)c3cccnc23 | 0.098867 |
CCSSCC | 0.306972 |
O=C(c1ccccc1)c2ccccc2 | -0.024104 |
c1ccccc1O | 1.451549 |
CCC(O)C(C)C | 1.120473 |
CCC1(CCC(C)C)C(=O)NC(=O)NC1=O | 0.284269 |
Cc1cc2ccccc2cc1C | -0.78085 |
CCCOC(=O)CC | 1.063717 |
CN(C)C(=O)Nc1cccc(c1)C(F)(F)F | -0.170724 |
O=C1NC(=O)NC(=O)C1(CC)CC | 0.316431 |
CCCCc1c(C)nc(NCC)nc1OS(=O)(=O)N(C)C | -0.515989 |
CCCCC(C)CC | -0.988955 |
CC1(C)C2CCC1(C)C(=O)C2 | 0.524536 |
O=C3CN=C(c1ccccc1)c2cc(ccc2N3)N(=O)=O | -0.343829 |
CC(C)C(O)C(C)C | 0.87453 |
Oc1cccc(Cl)c1 | 1.120473 |
CCCC(=O)C | 1.361685 |
c1cc2ccc(OC)c(CC=C(C)(C))c2oc1=O | -0.588826 |
CCCCCCCCO | 0.321161 |
CC34CCC1C(CCC2CC(O)CCC12C)C3CCC4=O | -0.515989 |
CC(C)N(C(C)C)C(=O)SCC(=CCl)Cl | -0.575583 |
CCOc1ccc(cc1)C(C)(C)COCc3cccc(Oc2ccccc2)c3 | -2.615957 |
CCC(O)(CC)CC | 1.049528 |
C1CCC=CCC1 | -0.052482 |
c3ccc2c(O)c1ccccc1cc2c3 | -0.785579 |
Cc1cccc(C)c1NC(=O)c2cc(c(Cl)cc2O)S(N)(=O)=O | -0.340992 |
CCC(C)(C)CO | 0.959664 |
CCCC(=O)OC | 0.543454 |
CC(C)CCCO | 0.912368 |
CCCCCO | 1.167769 |
Brc1cccc2ccccc12 | -0.605852 |
CCNP(=S)(OC)OC(=CC(=O)OC(C)C)C | -0.160319 |
Sc1ccccc1 | 0.448861 |
BrC(Cl)Cl | 0.723181 |
N#Cc1ccccc1 | 0.978583 |
CC1=CCCCC1 | -0.095049 |
CC(C)I | 0.46305 |
O=C1CNC(=O)N1 | 1.262362 |
CC(=O)OCC(COC(=O)C)OC(=O)C | 1.167769 |
COc1ccc(C=O)cc1 | 0.74683 |
CCCCCCCC#C | -0.553826 |
Brc1cc(Br)cc(Br)c1 | -1.19706 |
Cn1cnc2n(C)c(=O)n(C)c(=O)c12 | 1.037231 |
CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC | -0.967671 |
CC=CC=O | 1.602898 |
c1ccc2c(c1)sc3ccccc23 | -0.620041 |
Cc1cc(no1)C(=O)NNCc2ccccc2 | 0.28758 |
CCOCCOCC | 1.087365 |
CC(C)CCC(C)(C)C | -0.936928 |
CC(C)(C)CCO | 1.215066 |
CCNC(=S)NCC | 0.761019 |
CC1(C)C(C=C(Cl)Cl)C1C(=O)OCc2cccc(Oc3ccccc3)c2 | -1.523879 |
O=C2NC(=O)C1(CCCCC1)C(=O)N2 | 0.004273 |
CC(C)COC=O | 0.973853 |
CS(=O)(=O)c1ccc(cc1)C(O)C(CO)NC(=O)C(Cl)Cl | 0.43278 |
CNc2cnn(c1cccc(c1)C(F)(F)F)c(=O)c2Cl | -0.462071 |
ClCc1ccccc1 | 0.321161 |
CCC2NC(=O)c1cc(c(Cl)cc1N2)S(N)(=O)=O | -0.104509 |
Cc1ccccc1Cl | -0.213291 |
NC(=O)N | 1.905596 |
CC(=O)Nc1nnc(s1)S(N)(=O)=O | 0.335349 |
CN(C)C(=O)OC1=CC(=O)CC(C)(C)C1 | 1.049528 |
Nc3cc2c1ccccc1ccc2c4ccccc34 | -1.480839 |
Nc1cc[nH]c(=O)n1 | 0.905273 |
CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O | -0.184913 |
CCC1(CCC(=O)NC1=O)c2ccccc2 | 0.346228 |
O=N(=O)c1ccccc1N(=O)=O | -0.014645 |
Clc1ccc(Cl)c(c1)c2cccc(Cl)c2Cl | -1.60854 |
OCC3OC(OCC2OC(OC(C#N)c1ccccc1)C(O)C(O)C2O)C(O)C(O)C3O | 1.087365 |
CC(=O)C3CCC4C2CC=C1CC(O)CCC1(C)C2CCC34C | -0.747742 |
Clc1ccc(cc1)c2c(Cl)cccc2Cl | -1.452461 |
CCN(CC)c1c(cc(c(N)c1N(=O)=O)C(F)(F)F)N(=O)=O | -1.135574 |
ClC(Br)Br | 0.552914 |
OC(c1ccc(Cl)cc1)(c2cncnc2)c3ccccc3Cl | -0.620041 |
ClC(Cl)=C(c1ccc(Cl)cc1)c2ccc(Cl)cc2 | -1.811915 |
CC2=CC(=O)c1ccccc1C2=O | 0.018462 |
O=C1N(COC(=O)CCCC)C(=O)C(N1)(c2ccccc2)c3ccccc3 | -0.760985 |
CCC(C)O | 1.673843 |
Clc1cccc(c1)N(=O)=O | 0.141434 |
Cc1cc(=O)n(c2ccccc2)n1C | 1.789719 |
C1C(O)CCC2(C)CC3CCC4(C)C5(C)CC6OCC(C)CC6OC5CC4C3C=C21 | -2.010561 |
ClC(Cl)C(c1ccc(Cl)cc1)c2ccc(Cl)cc2 | -1.953805 |
CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO | -0.246398 |
c1c(OC)c(OC)C2C(=O)OCC2c1 | 0.553387 |
CNC(=O)Oc1ccccc1OC(C)C | 0.481969 |
CCOP(=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl | -1.230167 |
Cc1occc1C(=O)Nc2ccccc2 | -0.109238 |
Cc1c(C)c2c3ccccc3ccc2c4ccccc14 | -1.863941 |
Cn2c(=O)n(C)c1ncn(CC(O)CO)c1c2=O | 1.371144 |
C | 1.025879 |
Cc1ccc(cc1)N(=O)=O | 0.273864 |
CC(Cl)CCl | 0.694803 |
Oc1c(Br)cc(C#N)cc1Br | -0.123427 |