smiles
stringlengths 1
97
| selfies
stringlengths 3
508
| target
float64 -4.23
2.15
|
|---|---|---|
c1ccc(-c2ccccc2)cc1
|
[C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N]
| -0.715201
|
Clc1cc(Cl)c(-c2c(Cl)cc(Cl)cc2Cl)c(Cl)c1
|
[Cl][C][=C][C][Branch1][C][Cl][=C][Branch1][S][C][=C][Branch1][C][Cl][C][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Cl][C][Branch1][C][Cl][=C][Ring1][P]
| -2.82724
|
Clc1ccc(Cl)c(-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)c1
|
[Cl][C][=C][C][=C][Branch1][C][Cl][C][Branch2][Ring1][=Branch1][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][#Branch2][Cl][=C][Ring2][Ring1][C]
| -2.938527
|
Clc1ccc(-c2cc(Cl)ccc2Cl)cc1
|
[Cl][C][=C][C][=C][Branch1][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl][C][=C][Ring1][=C]
| -1.63695
|
Clc1ccc(-c2cc(Cl)c(Cl)c(Cl)c2Cl)c(Cl)c1
|
[Cl][C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][=Branch2][Cl][C][Branch1][C][Cl][=C][Ring1][P]
| -2.188548
|
Clc1cccc(Cl)c1-c1ccccc1
|
[Cl][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
| -1.133738
|
Clc1ccc(-c2c(Cl)cccc2Cl)cc1
|
[Cl][C][=C][C][=C][Branch1][=N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][C][=C][Ring1][=C]
| -1.583726
|
Clc1cccc(Cl)c1-c1c(Cl)cccc1Cl
|
[Cl][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl]
| -2.188548
|
Clc1cc(Cl)c(-c2cc(Cl)c(Cl)cc2Cl)cc1Cl
|
[Cl][C][=C][C][Branch1][C][Cl][=C][Branch1][S][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Cl][C][=C][Ring1][S][Cl]
| -2.754661
|
Clc1ccc(-c2c(Cl)cc(Cl)c(Cl)c2Cl)c(Cl)c1Cl
|
[Cl][C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][Branch1][C][Cl][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][=Branch2][Cl][C][Branch1][C][Cl][=C][Ring1][P][Cl]
| -2.319189
|
Clc1ccc2ccccc2c1
|
[Cl][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]
| -0.616011
|
Cc1ccc(C)c2ccccc12
|
[C][C][=C][C][=C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1]
| -0.616011
|
Cc1cc(C)c2ccccc2c1
|
[C][C][=C][C][Branch1][C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][O]
| -0.688589
|
CCc1cccc2ccccc12
|
[C][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1]
| -0.630526
|
Brc1cccc2ccccc12
|
[Br][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1]
| -0.717621
|
Nc1cccc2ccccc12
|
[N][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1]
| 0.458153
|
Oc1ccc2ccccc2c1
|
[O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]
| 0.283964
|
Brc1ccc2ccccc2c1
|
[Br][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]
| -0.741814
|
c1ccc2ccccc2c1
|
[C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]
| -0.354728
|
Ic1cccc2ccccc12
|
[I][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1]
| -0.814392
|
Cc1ccc2ccccc2c1
|
[C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]
| -0.436983
|
Clc1cccc2ccccc12
|
[Cl][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1]
| -0.514401
|
Brc1ccc2ccccc2c1
|
[Br][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]
| -0.741814
|
CCc1ccc2ccccc2c1
|
[C][C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]
| -0.688589
|
Cc1cccc2ccccc12
|
[C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1]
| -0.403113
|
CCN(CC)C(=O)C(C)Oc1cccc2ccccc12
|
[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1]
| -0.340212
|
Cc1ccc2cc(C)ccc2c1
|
[C][C][=C][C][=C][C][=C][Branch1][C][C][C][=C][C][Ring1][#Branch1][=C][Ring1][O]
| -0.978904
|
Cc1cccc2c(C)cccc12
|
[C][C][=C][C][=C][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][O][Ring1][#Branch1]
| -0.87681
|
Oc1cccc2ccccc12
|
[O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1]
| 0.312996
|
Cc1cc2ccccc2cc1C
|
[C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][C]
| -0.896648
|
O=[N+]([O-])c1cccc2ccccc12
|
[O][=N+1][Branch1][C][O-1][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1]
| -0.325696
|
CNC(=O)Oc1cccc2ccccc12
|
[C][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1]
| -0.172797
|
CCCCC1(CC)C(=O)NC(=O)NC1=O
|
[C][C][C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][Ring1][#Branch2][=O]
| 0.583472
|
CCC1(CCC(C)C)C(=O)NC(=O)NC1=O
|
[C][C][C][Branch1][Branch2][C][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][Ring1][=N][=O]
| 0.192999
|
CCC(C)C1(CC)C(=O)NC(=O)NC1=O
|
[C][C][C][Branch1][C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][Ring1][#Branch2][=O]
| 0.23074
|
C=CCC1(C)C(=O)NC(=O)NC1=O
|
[C][=C][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][Ring1][=Branch2][=O]
| 0.825885
|
C=CCC1(C(C)CC)C(=O)NC(=O)NC1=O
|
[C][=C][C][C][Branch1][#Branch1][C][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][Ring1][N][=O]
| 0.411703
|
CC(C)C1(C(C)C)C(=O)NC(=O)NC1=O
|
[C][C][Branch1][C][C][C][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][Ring1][O][=O]
| 0.04881
|
CCC1(CC)C(=O)NC(=O)NC1=O
|
[C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][Ring1][#Branch2][=O]
| 0.225901
|
CCC1(CC)C(=O)NC(=O)N(C)C1=O
|
[C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][O][=O]
| 0.308157
|
C=CCC1(C(C)CCC)C(=O)NC(=O)NC1=O
|
[C][=C][C][C][Branch1][Branch2][C][Branch1][C][C][C][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][Ring1][=N][=O]
| 0.247191
|
CCCC(C)C1(CC)C(=O)NC(=O)NC1=O
|
[C][C][C][C][Branch1][C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][Ring1][#Branch2][=O]
| 0.23074
|
C=CCC1(C(C)C)C(=O)NC(=O)NC1=O
|
[C][=C][C][C][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][Ring1][O][=O]
| 0.560731
|
C=CCC1(CC)C(=O)NC(=O)NC1=O
|
[C][=C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][Ring1][#Branch2][=O]
| 0.606213
|
CCC1(C(C)C)C(=O)NC(=O)NC1=O
|
[C][C][C][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][Ring1][O][=O]
| 0.317834
|
C=CCC1(CC=C)C(=O)NC(=O)NC1=O
|
[C][=C][C][C][Branch1][Ring2][C][C][=C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][Ring1][O][=O]
| 0.382187
|
CCC1(CCC(C)C)C(=O)NC(=O)NC1=O
|
[C][C][C][Branch1][Branch2][C][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][Ring1][=N][=O]
| 0.101066
|
CCC1(C(C)C)C(=O)NC(=O)NC1=O
|
[C][C][C][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][Ring1][O][=O]
| 0.347833
|
CCC1(C)C(=O)NC(=O)NC1=O
|
[C][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][Ring1][=Branch2][=O]
| 0.792982
|
CCC1(CC=C(C)C)C(=O)NC(=O)NC1=O
|
[C][C][C][Branch1][Branch2][C][C][=C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][Ring1][=N][=O]
| 0.297028
|
C=C(Br)CC1(C(C)CC)C(=O)NC(=O)NC1=O
|
[C][=C][Branch1][C][Br][C][C][Branch1][#Branch1][C][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][Ring1][N][=O]
| 0.106389
|
CC1(C)C(=O)NC(=O)NC1=O
|
[C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][Ring1][=Branch2][=O]
| 0.54428
|
CC(C)=CCC1(C(C)C)C(=O)NC(=O)NC1=O
|
[C][C][Branch1][C][C][=C][C][C][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][Ring1][O][=O]
| 0.132517
|
CC12CCC(=O)C=C1CCC1C2CCC2(C)C(C(=O)CO)CCC12
|
[C][C][C][C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][C][C][C][Ring1][O][C][C][C][Branch1][C][C][C][Branch1][#Branch1][C][=Branch1][C][=O][C][O][C][C][C][Ring1][=C][Ring1][#Branch2]
| -0.282149
|
CC12CCC(=O)C=C1CCC1C3CCC(O)(C(=O)CO)C3(C)CC(O)C12F
|
[C][C][C][C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][C][C][C][C][C][C][Branch1][C][O][Branch1][#Branch1][C][=Branch1][C][=O][C][O][C][Ring1][#Branch2][Branch1][C][C][C][C][Branch1][C][O][C][Ring1][S][Ring2][Ring1][=Branch2][F]
| -0.272472
|
C#CC1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C
|
[C][#C][C][Branch1][C][O][C][C][C][C][C][C][C][=C][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1][Branch1][C][C][C][Ring1][N][C][C][C][Ring1][S][Ring2][Ring1][Ring2][C]
| -1.351474
|
CC12CCC(=O)C=C1CCC1C2CCC2(C)C1CCC2(C)O
|
[C][C][C][C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][C][C][C][Ring1][O][C][C][C][Branch1][C][C][C][Ring1][#Branch1][C][C][C][Ring1][=Branch1][Branch1][C][C][O]
| -0.547787
|
CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO
|
[C][C][C][C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][C][C][C][Ring1][O][C][Branch1][C][O][C][C][Branch1][C][C][C][Ring1][Branch2][C][C][C][Ring1][=Branch1][Branch1][C][O][C][=Branch1][C][=O][C][O]
| -0.10796
|
CC(=O)OCC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C
|
[C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][=C][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1][Branch1][C][C][C][Ring1][N][C][C][C][Ring2][Ring1][Ring1][Ring1][S][C]
| -0.853101
|
CC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C
|
[C][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][=C][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1][Branch1][C][C][C][Ring1][N][C][C][C][Ring2][Ring1][Ring1][Ring1][S][C]
| -0.751491
|
CC(=O)OC1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C
|
[C][C][=Branch1][C][=O][O][C][C][C][C][C][C][C][C][=C][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1][Branch1][C][C][C][Ring1][N][C][C][C][Ring2][Ring1][Ring1][Ring1][S][C]
| -1.121158
|
CC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C
|
[C][C][=Branch1][C][=O][C][Branch1][C][O][C][C][C][C][C][C][C][=C][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1][Branch1][C][C][C][Ring1][N][C][C][C][Ring1][S][Ring2][Ring1][Ring2][C]
| -0.459725
|
CC12CCC(=O)C=C1CCC1C2C(O)CC2(C=O)C(C(=O)CO)CCC12
|
[C][C][C][C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][C][C][C][Ring1][O][C][Branch1][C][O][C][C][Branch1][Ring1][C][=O][C][Branch1][#Branch1][C][=Branch1][C][=O][C][O][C][C][C][Ring1][S][Ring1][O]
| -0.475692
|
CCC(=O)OC1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C
|
[C][C][C][=Branch1][C][=O][O][C][C][C][C][C][C][C][C][=C][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1][Branch1][C][C][C][Ring1][N][C][C][C][Ring2][Ring1][Ring1][Ring1][S][C]
| -1.211155
|
CC12CCC(=O)C=C1CCC1C2CCC2(C)C(O)CCC12
|
[C][C][C][C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][C][C][C][Ring1][O][C][C][C][Branch1][C][C][C][Branch1][C][O][C][C][C][Ring1][O][Ring1][#Branch1]
| -0.557948
|
CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C
|
[C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][Branch1][C][O][C][C][C][C][C][C][C][=C][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1][Branch1][C][C][C][Ring1][N][C][Branch1][C][O][C][C][Ring1][P][Ring2][Ring1][Branch1][C]
| -0.974065
|
CC(=O)OC1(C)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C
|
[C][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][C][C][C][C][C][=C][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1][Branch1][C][C][C][Ring1][N][C][C][C][Ring1][S][Ring2][Ring1][Ring2][C]
| -1.169544
|
CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C(C(=O)CO)CCC12
|
[C][C][C][C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][C][C][C][Ring1][O][C][Branch1][C][O][C][C][Branch1][C][C][C][Branch1][#Branch1][C][=Branch1][C][=O][C][O][C][C][C][Ring1][#C][Ring1][#Branch2]
| -0.180539
|
C#CC1(O)CCC2C3CCC4=CC(=O)CCC4(O)C3CCC21C
|
[C][#C][C][Branch1][C][O][C][C][C][C][C][C][C][=C][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1][Branch1][C][O][C][Ring1][N][C][C][C][Ring1][S][Ring2][Ring1][Ring2][C]
| -0.824069
|
C#CC1(OC(C)=O)CCC2C3CCC4=CC(=O)CCC4C3CCC21C
|
[C][#C][C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][C][C][C][C][C][C][=C][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1][C][Ring1][O][C][C][C][Ring1][#C][Ring2][Ring1][=Branch1][C]
| -0.935357
|
CCNc1nc(Cl)nc(N(CC)CC)n1
|
[C][C][N][C][=N][C][Branch1][C][Cl][=N][C][Branch1][Branch2][N][Branch1][Ring1][C][C][C][C][=N][Ring1][N]
| -0.577302
|
CCNc1nc(Cl)nc(NC(C)C)n1
|
[C][C][N][C][=N][C][Branch1][C][Cl][=N][C][Branch1][#Branch1][N][C][Branch1][C][C][C][=N][Ring1][O]
| -0.475692
|
CCN(CC)c1nc(Cl)nc(NC(C)C)n1
|
[C][C][N][Branch1][Ring1][C][C][C][=N][C][Branch1][C][Cl][=N][C][Branch1][#Branch1][N][C][Branch1][C][C][C][=N][Ring1][O]
| -0.444241
|
COc1nc(NC(C)C)nc(NC(C)C)n1
|
[C][O][C][=N][C][Branch1][#Branch1][N][C][Branch1][C][C][C][=N][C][Branch1][#Branch1][N][C][Branch1][C][C][C][=N][Ring1][=C]
| 0.18816
|
CCN(CC)c1nc(Cl)nc(N(CC)CC)n1
|
[C][C][N][Branch1][Ring1][C][C][C][=N][C][Branch1][C][Cl][=N][C][Branch1][Branch2][N][Branch1][Ring1][C][C][C][C][=N][Ring1][N]
| -0.747136
|
CCNc1nc(NC(C)C)nc(SC)n1
|
[C][C][N][C][=N][C][Branch1][#Branch1][N][C][Branch1][C][C][C][=N][C][Branch1][Ring1][S][C][=N][Ring1][N]
| -0.083767
|
CCNc1nc(NC(C)(C)C)nc(SC)n1
|
[C][C][N][C][=N][C][Branch1][#Branch2][N][C][Branch1][C][C][Branch1][C][C][C][=N][C][Branch1][Ring1][S][C][=N][Ring1][=N]
| -0.548271
|
CCNc1nc(NC(C)C)nc(OC)n1
|
[C][C][N][C][=N][C][Branch1][#Branch1][N][C][Branch1][C][C][C][=N][C][Branch1][Ring1][O][C][=N][Ring1][N]
| 0.3788
|
CCNc1nc(Cl)nc(NCC)n1
|
[C][C][N][C][=N][C][Branch1][C][Cl][=N][C][Branch1][Ring2][N][C][C][=N][Ring1][#Branch2]
| -0.814392
|
CSc1nc(N(C)C)nc(N(C)C)n1
|
[C][S][C][=N][C][Branch1][=Branch1][N][Branch1][C][C][C][=N][C][Branch1][=Branch1][N][Branch1][C][C][C][=N][Ring1][N]
| 0.092357
|
COCCCNc1nc(NC(C)C)nc(SC)n1
|
[C][O][C][C][C][N][C][=N][C][Branch1][#Branch1][N][C][Branch1][C][C][C][=N][C][Branch1][Ring1][S][C][=N][Ring1][N]
| -0.029575
|
CCNc1nc(Cl)nc(NC(C)(C)C#N)n1
|
[C][C][N][C][=N][C][Branch1][C][Cl][=N][C][Branch1][O][N][C][Branch1][C][C][Branch1][C][C][C][#N][=N][Ring1][=N]
| -0.136992
|
CN(C)c1nc(N(C)C)nc(N(C)C)n1
|
[C][N][Branch1][C][C][C][=N][C][Branch1][=Branch1][N][Branch1][C][C][C][=N][C][Branch1][=Branch1][N][Branch1][C][C][C][=N][Ring1][N]
| -0.240537
|
CC(C)Nc1nc(Cl)nc(NC(C)C)n1
|
[C][C][Branch1][C][C][N][C][=N][C][Branch1][C][Cl][=N][C][Branch1][#Branch1][N][C][Branch1][C][C][C][=N][Ring1][O]
| -0.756329
|
CSc1nc(NC(C)C)nc(NC(C)C)n1
|
[C][S][C][=N][C][Branch1][#Branch1][N][C][Branch1][C][C][C][=N][C][Branch1][#Branch1][N][C][Branch1][C][C][C][=N][Ring1][=C]
| -0.596656
|
CCNc1nc(NC(C)(C)C)nc(OC)n1
|
[C][C][N][C][=N][C][Branch1][#Branch2][N][C][Branch1][C][C][Branch1][C][C][C][=N][C][Branch1][Ring1][O][C][=N][Ring1][=N]
| -0.180055
|
c1ccncc1
|
[C][=C][C][=N][C][=C][Ring1][=Branch1]
| 1.754891
|
Cc1ccncc1C
|
[C][C][=C][C][=N][C][=C][Ring1][=Branch1][C]
| 1.561348
|
Cc1cccc(C)n1
|
[C][C][=C][C][=C][C][Branch1][C][C][=N][Ring1][#Branch1]
| 1.604895
|
Cc1cccnc1C
|
[C][C][=C][C][=C][N][=C][Ring1][=Branch1][C]
| 1.571025
|
Oc1ccccn1
|
[O][C][=C][C][=C][C][=N][Ring1][=Branch1]
| 1.880694
|
Cc1ccnc(C)c1
|
[C][C][=C][C][=N][C][Branch1][C][C][=C][Ring1][#Branch1]
| 1.571025
|
CCOP(=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl
|
[C][C][O][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][O][C][=N][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Cl]
| -1.356313
|
NNC(=O)c1ccncc1
|
[N][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1]
| 1.391514
|
COC(=O)c1cccnc1
|
[C][O][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1]
| 1.164585
|
CCc1ccccn1
|
[C][C][C][=C][C][=C][C][=N][Ring1][=Branch1]
| 1.633927
|
Cc1cncc(C)c1
|
[C][C][=C][N][=C][C][Branch1][C][C][=C][Ring1][#Branch1]
| 1.571025
|
NC(=O)c1cccnc1
|
[N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1]
| 1.682313
|
Clc1cccc(C(Cl)(Cl)Cl)n1
|
[Cl][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][Cl][Branch1][C][Cl][Cl][=N][Ring1][#Branch2]
| -0.432145
|
Oc1ccncc1
|
[O][C][=C][C][=N][C][=C][Ring1][=Branch1]
| 1.880694
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.