SMILES
stringlengths 1
98
| label
float64 -11.6
1.58
|
|---|---|
Nc1ccc(cc1)S(=O)(=O)c2ccc(N)cc2 | -3.094 |
CNN | 1.34 |
CC#C | -0.41 |
CCOP(=S)(OCC)ON=C(C#N)c1ccccc1 | -4.862 |
CCNP(=S)(OC)OC(=CC(=O)OC(C)C)C | -3.408 |
C=CC=O | 0.57 |
O=c1[nH]cnc2nc[nH]c12 | -2.296 |
Oc2ccc1ncccc1c2 | -2.16 |
Fc1ccccc1 | -1.8 |
CCCCl | -1.47 |
CCOC(=O)C | -0.04 |
CCCC(C)(C)C | -4.36 |
Cc1cc(C)c(C)c(C)c1C | -4 |
CC12CCC(CC1)C(C)(C)O2 | -1.64 |
CCCCOC(=O)CCCCCCCCC(=O)OCCCC | -3.896 |
Clc1ccc(cc1)c2ccc(Cl)cc2 | -6.56 |
Cc1cccnc1C | 0.38 |
CC(=C)C1CC=C(C)C(=O)C1 | -2.06 |
CCOP(=S)(OCC)SCSc1ccc(Cl)cc1 | -5.736 |
COc1cc(cc(OC)c1O)C6C2C(COC2=O)C(OC4OC3COC(C)OC3C(O)C4O)c7cc5OCOc5cc67 | -3.571 |
c1cc2cccc3c4cccc5cccc(c(c1)c23)c54 | -8.804 |
Cc1ccc(cc1N(=O)=O)N(=O)=O | -2.82 |
c1c(Br)ccc2ccccc12 | -4.4 |
CNC(=O)Oc1cccc(N=CN(C)C)c1 | -2.34 |
COc2cnc1ncncc1n2 | -1.139 |
Cc3ccnc4N(C1CC1)c2ncccc2C(=O)Nc34 | -3.19 |
CCOP(=S)(OCC)Oc1nc(Cl)n(n1)C(C)C | -3.658 |
CC(=C)C=C | -2.03 |
CC(C)=CCCC(O)(C)C=C | -1.99 |
COP(=S)(OC)Oc1ccc(SC)c(C)c1 | -4.57 |
OC1CCCCC1 | -0.44 |
O=C1NC(=O)NC(=O)C1(C)CC=C | -1.16 |
CC34CCC1C(CCC2CC(O)CCC12C)C3CCC4=O | -4.16 |
OCC(O)C(O)C(O)C(O)CO | 0.06 |
Cc1ccc(cc1)c2ccccc2 | -4.62 |
CCNc1nc(Cl)nc(NC(C)C)n1 | -3.85 |
NC(=S)Nc1ccccc1 | -1.77 |
CCCC(=O)CCC | -1.3 |
CC(=O)C(C)(C)C | -0.72 |
Oc1ccc(Cl)cc1 | -0.7 |
O=C1CCCCC1 | -0.6 |
Cc1cccc(N)c1 | -0.85 |
ClC(Cl)(Cl)C#N | -2.168 |
CNc2cnn(c1cccc(c1)C(F)(F)F)c(=O)c2Cl | -4.046 |
CCCCCCCCC(=O)C | -3.3 |
CCN(CC)c1nc(Cl)nc(NC(C)C)n1 | -3.785 |
CCOC(=O)c1ccc(N)cc1 | -2.616 |
Clc1ccc(Cl)c(Cl)c1 | -3.59 |
Cc3nnc4CN=C(c1ccccc1Cl)c2cc(Cl)ccc2n34 | -4.09 |
Oc1ccccc1O | 0.62 |
CCN2c1ncccc1N(C)C(=O)c3cccnc23 | -2.62 |
CSC | -0.45 |
Cc1ccccc1Br | -2.23 |
CCOC(=O)N | 0.85 |
CC(=O)OC3(CCC4C2C=C(C)C1=CC(=O)CCC1(C)C2CCC34C)C(C)=O | -5.35 |
CC(C)C(O)C(C)C | -1.22 |
c1ccc2ccccc2c1 | -3.6 |
CCNc1ccccc1 | -1.7 |
O=C1NC(=O)C(N1)(c2ccccc2)c3ccccc3 | -4.097 |
Cc1c2ccccc2c(C)c3ccc4ccccc4c13 | -7.02 |
CCOP(=S)(OCC)SC(CCl)N1C(=O)c2ccccc2C1=O | -6.34 |
COc1ccc(cc1)C(c2ccc(OC)cc2)C(Cl)(Cl)Cl | -6.89 |
Fc1cccc(F)c1C(=O)NC(=O)Nc2cc(Cl)c(F)c(Cl)c2F | -7.28 |
O=C1N(COC(=O)CCCC)C(=O)C(N1)(c2ccccc2)c3ccccc3 | -4.678 |
CN(C)C(=O)Nc1ccc(Cl)cc1 | -2.89 |
OC(Cn1cncn1)(c2ccc(F)cc2)c3ccccc3F | -3.37 |
CC(=O)OCC(=O)C3(O)C(CC4C2CCC1=CC(=O)C=CC1(C)C2(F)C(O)CC34C)OC(C)=O | -4.13 |
CCCCBr | -2.37 |
Brc1cc(Br)c(Br)cc1Br | -6.98 |
CC(C)CC(=O)C | -0.74 |
CCSC(=O)N(CC)C1CCCCC1 | -3.4 |
COc1ccc(Cl)cc1 | -2.78 |
CC1(C)C(C=C(Br)Br)C1C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2 | -8.402 |
CCC(C)C1(CC=C)C(=O)NC(=O)NC1=O | -2.016 |
COP(=S)(OC)Oc1ccc(N(=O)=O)c(C)c1 | -4.04 |
Ic1cccc2ccccc12 | -4.55 |
OCC(O)C(O)C(O)C(O)CO | 1.09 |
CCS | -0.6 |
ClCC(Cl)Cl | -1.48 |
CN(C)C(=O)Oc1cc(C)nn1c2ccccc2 | -2.09 |
NC(=O)c1ccccc1O | -1.82 |
Cc1ccccc1N(=O)=O | -2.33 |
O=C1NC(=O)NC(=O)C1(C(C)C)C(C)C | -2.766 |
CCc1ccccc1C | -3.21 |
CCCCCCCCl | -4 |
O=C1NC(=O)NC(=O)C1(CC)CC | -2.4 |
C(Cc1ccccc1)c2ccccc2 | -4.62 |
ClC(Cl)C(Cl)Cl | -1.74 |
CCN2c1cc(OC)cc(C)c1NC(=O)c3cccnc23 | -5.153 |
Cc1ccc2c(ccc3ccccc32)c1 | -5.84 |
CCCCOC(=O)c1ccccc1C(=O)OCCCC | -4.4 |
COc1c(O)c(Cl)c(Cl)c(Cl)c1Cl | -4.02 |
CCN(CC)C(=O)C(=CCOP(=O)(OC)OC)Cl | 0.523 |
CC34CCC1C(=CCc2cc(O)ccc12)C3CCC4=O | -5.282 |
CCOC(=O)c1ccccc1S(=O)(=O)NN(C=O)c2nc(Cl)cc(OC)n2 | -4.576 |
COc1ccc(cc1)N(=O)=O | -2.41 |
CCCCCCCl | -3.12 |
Clc1cc(c(Cl)c(Cl)c1Cl)c2cc(Cl)c(Cl)c(Cl)c2Cl | -9.16 |
OCC1OC(CO)(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C1O | -0.41 |
CCCCCCCCCCCCCCCCCCCCCCCCCC | -8.334 |