smiles
stringlengths 1
98
| activity
float64 -4.03
2.2
|
|---|---|
Nc1cccc(c1)N(=O)=O | 0.415754 |
CCCCCCCCCC(=O)OC | -0.766661 |
ClC=C(Cl)Cl | 0.524536 |
C1C=CCC=C1 | 0.477239 |
Fc1ccccc1 | 0.60021 |
CC1OC(CC(O)C1O)OC2C(O)CC(OC2C)OC8C(O)CC(OC7CCC3(C)C(CCC4C3CC(O)C5(C)C(CCC45O)C6=CC(=O)OC6)C7)OC8C | -0.478625 |
c1ccccc1(OC(=O)NC) | 0.598791 |
Clc1cc(Cl)c(Cl)c(c1Cl)c2c(Cl)c(Cl)cc(Cl)c2Cl | -2.876088 |
c2ccc1[nH]ccc1c2 | 0.732641 |
Oc1ccccn1 | 1.933974 |
CCc1ccccc1 | 0.141434 |
CCN2c1nc(C)cc(C)c1NC(=O)c3cccnc23 | -0.702337 |
Oc1ccccc1N(=O)=O | 0.628588 |
CSC | 1.238714 |
CNc1ccccc1 | 0.846153 |
Clc1ccc(Cl)c(c1)c2ccc(Cl)c(Cl)c2 | -1.977453 |
COc1ccccc1OCC(O)COC(N)=O | 0.985677 |
CCOC(=O)CC(=O)OCC | 1.063717 |
CCCCCOC(=O)C | 0.557643 |
Cc2cccc3sc1nncn1c23 | 0.47251 |
c1cc2ccc3ccc4ccc5cccc6c(c1)c2c3c4c56 | -2.813656 |
CN(C)C(=O)SCCCCOc1ccccc1 | -0.405788 |
C1CCOCC1 | 1.43736 |
COP(=S)(OC)Oc1ccc(cc1Cl)N(=O)=O | -0.586934 |
c1ccc(Cl)cc1C(c2ccc(Cl)cc2)(O)C(=O)OC(C)C | -0.690986 |
CCCCCCCCCCCC(=O)OC | -0.766661 |
NS(=O)(=O)c2cc1c(NCNS1(=O)=O)cc2Cl | 0.207649 |
CCC(C)C1(CC(Br)=C)C(=O)NC(=O)NC1=O | 0.199608 |
CC3C2CCC1(C)C=CC(=O)C(=C1C2OC3=O)C | -0.009916 |
CCC | 0.533995 |
CCN(CC)C(=O)C(=CCOP(=O)(OC)OC)Cl | 1.69891 |
CC(=O)N | 2.198835 |
CN(C)C(=O)C(c1ccccc1)c2ccccc2 | 0.042111 |
CCCCCCCCCCCCCCCC | -2.521364 |
CCC(=O)CC | 1.319118 |
OCC(O)CO | 1.98127 |
CC(=O)Nc1ccc(Cl)cc1 | 0.106907 |
C1CCOC1 | 1.683302 |
CC12CCC(CC1)C(C)(C)O2 | 0.628588 |
CCCCCC(C)O | 0.718452 |
Cc1ccc(O)cc1C | 0.798856 |
CON(C)C(=O)Nc1ccc(Cl)c(Cl)c1 | -0.247344 |
c2ccc1scnc1c2 | 0.7421 |
CCC(C(CC)c1ccc(O)cc1)c2ccc(O)cc2 | -0.64369 |
Clc1cccc(Cl)c1c2ccccc2 | -1.012603 |
OC3N=C(c1ccccc1)c2cc(Cl)ccc2NC3=O | -0.417612 |
CCN2c1ccccc1N(C)C(=O)c3ccccc23 | -0.794566 |
COc1ccccc1 | 0.576562 |
Ic1ccccc1 | 0.027922 |
CC(C)OP(=S)(OC(C)C)SCCNS(=O)(=O)c1ccccc1 | -0.534907 |
c2c(C)cc1nc(C)ccc1c2 | 0.533995 |
c1ccc2c(c1)[nH]c3ccccc32 | -1.040981 |
CC1CC(C)C(=O)C(C1)C(O)CC2CC(=O)NC(=O)C2 | 0.917097 |
CCCN(CCC)c1c(cc(cc1N(=O)=O)C(C)C)N(=O)=O | -1.617999 |
Cc1cccnc1C | 1.631276 |
ClCC(Cl)(Cl)Cl | 0.420483 |
O=C1NC(=O)NC(=O)C1(CC)CCC(C)C | 0.194406 |
CC(=O)C3(C)CCC4C2C=C(C)C1=CC(=O)CCC1(C)C2CCC34C | -1.040981 |
Clc1ccc(c(Cl)c1)c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl | -2.29434 |
CC(=O)OCC(=O)C3CCC4C2CCC1=CC(=O)CCC1(C)C2CCC34C | -0.738283 |
CC(C)C1CCC(C)CC1=O | 0.340079 |
CCOC(=O)c1cncn1C(C)c2ccccc2 | -0.787944 |
CC13CCC(=O)C=C1CCC4C2CCC(C(=O)CO)C2(CC(O)C34)C=O | -0.369369 |
CC(C)CC(C)C | -0.563285 |
O=C(Cn1ccnc1N(=O)=O)NCc2ccccc2 | 0.122515 |
CNC(=O)ON=C(CSC)C(C)(C)C | 0.685344 |
CC45CCC2C(CCC3CC1SC1CC23C)C4CCC5O | -1.107196 |
CNC(=O)Oc1cccc(N=CN(C)C)c1 | 0.344809 |
CCN2c1ccccc1N(C)C(=S)c3cccnc23 | -0.774228 |
O=c1[nH]cnc2[nH]ncc12 | 0.379808 |
CCOC(=O)NCCOc2ccc(Oc1ccccc1)cc2 | -0.77139 |
CCCC=C(CC)C=O | 0.288053 |
CCCC(=O)OCC | 0.808315 |
Oc1cccc2cccnc12 | 0.306972 |
OC1CCCCC1 | 1.243444 |
C1c2ccccc2c3ccc4ccccc4c13 | -1.707863 |
Fc1cccc(F)c1C(=O)NC(=O)Nc2cc(Cl)c(F)c(Cl)c2F | -1.991642 |
CCCCC#C | 0.335349 |
COCOC | 1.678572 |
Nc1ccccc1N(=O)=O | 0.524536 |
CC(=O)N(S(=O)c1ccc(N)cc1)c2onc(C)c2C | -0.246398 |
Cc1ccc(Br)cc1 | -0.057212 |
CCC(=O)OC | 1.385333 |
CCOc1ccc(NC(=O)C)cc1 | 0.340079 |
NC(=O)NC1NC(=O)NC1=O | 0.694803 |
Nc1ccc(cc1)N(=O)=O | 0.33062 |
CN(C)C(=S)SSC(=S)N(C)C | -0.393018 |
Nc2cnn(c1ccccc1)c(=O)c2Cl | 0.090353 |
CCCCC(=O)CCCC | 0.231297 |
Cc1cncc(C)c1 | 1.631276 |
ClCCC#N | 1.314389 |
CC4CC3C2CCC1=CC(=O)C=CC1(C)C2(F)C(O)CC3(C)C4(O)C(=O)COC(C)=O | -0.865984 |
OC(C(=O)c1ccccc1)c2ccccc2 | 0.103596 |
CCCCN(CC)C(=O)SCCC | -0.21802 |
CCCCCC(C)(C)O | 0.638048 |
Oc1c(I)cc(C#N)cc1I | -0.255858 |
CCOP(=S)(OCC)SCSC(C)(C)C | -0.797403 |
CCCC(O)CCC | 0.789397 |
CN(C)C(=O)Oc1cc(C)nn1c2ccccc2 | 0.46305 |
OC(Cn1cncn1)(c2ccc(F)cc2)c3ccccc3F | -0.142346 |
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