smiles
stringlengths 1
97
| selfies
stringlengths 3
508
| target
float64 -4.23
2.15
|
|---|---|---|
COc1ccc(C(c2ccc(OC)cc2)C(Cl)(Cl)Cl)cc1
|
[C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][Branch1][C][Cl][Branch1][C][Cl][Cl][C][=C][Ring2][Ring1][Ring1]
| -1.946619
|
Clc1ccc(C(c2ccc(Cl)cc2)C(Cl)Cl)cc1
|
[Cl][C][=C][C][=C][Branch2][Ring1][Ring2][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][C][Cl][Cl][C][=C][Ring1][P]
| -2.096615
|
OC(c1ccccc1)c1ccccc1
|
[O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
| 0.153323
|
OC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)C(Cl)(Cl)Cl
|
[O][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][C][Cl][Branch1][C][Cl][Cl]
| -1.354377
|
Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1
|
[Cl][C][=C][C][=C][Branch2][Ring1][C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][Branch1][C][Cl][Cl][C][=C][Ring1][P]
| -1.762753
|
CC(C)OC(=O)C(O)(c1ccc(Cl)cc1)c1cccc(Cl)c1
|
[C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][Branch1][C][O][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1]
| -0.804715
|
CN(C)C(=O)C(c1ccccc1)c1ccccc1
|
[C][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
| -0.054736
|
Clc1ccc(C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1
|
[Cl][C][=C][C][=C][Branch2][Ring1][#Branch1][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][C][Cl][Branch1][C][Cl][Cl][C][=C][Ring2][Ring1][C]
| -2.072422
|
c1ccc(Cc2ccccc2)cc1
|
[C][=C][C][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N]
| -0.586979
|
CC(C)OC(=O)C(O)(c1ccc(Br)cc1)c1ccc(Br)cc1
|
[C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][Branch1][C][O][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1]
| -0.998258
|
Clc1ccc(C(c2ccc(Cl)cc2)C(Cl)Cl)cc1
|
[Cl][C][=C][C][=C][Branch2][Ring1][Ring2][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][C][Cl][Cl][C][=C][Ring1][P]
| -2.096615
|
Oc1ccc(Cl)cc1Cc1cc(Cl)ccc1O
|
[O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O]
| -0.525529
|
CC1CCC(C(C)C)C(O)C1
|
[C][C][C][C][C][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][O][C][Ring1][#Branch2]
| 0.163
|
OC1CCCCC1
|
[O][C][C][C][C][C][C][Ring1][=Branch1]
| 1.174262
|
CCSC(=O)N(CC)C1CCCCC1
|
[C][C][S][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][C][C][C][C][C][Ring1][=Branch1]
| -0.257956
|
ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl
|
[Cl][C][C][Branch1][C][Cl][C][Branch1][C][Cl][C][Branch1][C][Cl][C][Branch1][C][Cl][C][Ring1][#Branch2][Cl]
| -0.857939
|
CC1CCC(C)CC1
|
[C][C][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1]
| -0.775684
|
C1CCCCC1
|
[C][C][C][C][C][C][Ring1][=Branch1]
| -0.112799
|
CC1CCCCC1
|
[C][C][C][C][C][C][C][Ring1][=Branch1]
| -0.475692
|
CC1CCCCC1C
|
[C][C][C][C][C][C][C][Ring1][=Branch1][C]
| -0.693428
|
CCC1CCCCC1
|
[C][C][C][C][C][C][C][C][Ring1][=Branch1]
| -0.669235
|
OC1C(O)C(O)C(O)C(O)C1O
|
[O][C][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O]
| 1.55651
|
Cc1ncnc2nccnc12
|
[C][C][=N][C][=N][C][=N][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1]
| 1.161682
|
Oc1ncc2nccnc2n1
|
[O][C][=N][C][=C][N][=C][C][=N][C][Ring1][=Branch1][=N][Ring1][#Branch2]
| 0.445089
|
COc1cnc2ncncc2n1
|
[C][O][C][=C][N][=C][N][=C][N][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2]
| 0.836046
|
COc1ncnc2nccnc12
|
[C][O][C][=N][C][=N][C][=N][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1]
| 0.850078
|
COc1ncc2nccnc2n1
|
[C][O][C][=N][C][=C][N][=C][C][=N][C][Ring1][=Branch1][=N][Ring1][#Branch2]
| 0.850078
|
Cc1ncc2nccnc2n1
|
[C][C][=N][C][=C][N][=C][C][=N][C][Ring1][=Branch1][=N][Ring1][#Branch2]
| 1.329097
|
Cc1cnc2cncnc2n1
|
[C][C][=C][N][=C][C][=N][C][=N][C][Ring1][=Branch1][=N][Ring1][#Branch2]
| 0.973945
|
COc1cnc2cncnc2n1
|
[C][O][C][=C][N][=C][C][=N][C][=N][C][Ring1][=Branch1][=N][Ring1][#Branch2]
| 0.946849
|
c1cnc2ncncc2n1
|
[C][=C][N][=C][N][=C][N][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2]
| 1.396837
|
CC12C=CC(=O)C=C1CCC1C3CC(O)C(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][Branch1][C][O][C][Branch1][C][O][Branch1][#Branch1][C][=Branch1][C][=O][C][O][C][Ring1][O][Branch1][C][C][C][C][Branch1][C][O][C][Ring1][P][Ring2][Ring1][#Branch2][F]
| -0.393436
|
CC(=O)OCC(=O)C1(O)C(OC(C)=O)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C
|
[C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][Branch1][C][O][C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][C][C][C][C][C][=C][C][=Branch1][C][=O][C][=C][C][Ring1][#Branch1][Branch1][C][C][C][Ring1][N][Branch1][C][F][C][Branch1][C][O][C][C][Ring2][Ring1][C][Ring2][Ring1][#Branch2][C]
| -0.611172
|
CC12C=CC(=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]
| -0.151507
|
CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO
|
[C][C][C][C][C][C][C][C][=C][C][=Branch1][C][=O][C][=C][C][Ring1][#Branch1][Branch1][C][C][C][Ring1][N][Branch1][C][F][C][Branch1][C][O][C][C][Ring2][Ring1][C][Branch1][C][C][C][Ring2][Ring1][=Branch1][Branch1][C][O][C][=Branch1][C][=O][C][O]
| -0.349889
|
CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)C=CC4(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]
| -0.727298
|
CCCCC(=O)OC1(C(=O)CO)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C
|
[C][C][C][C][C][=Branch1][C][=O][O][C][Branch1][#Branch1][C][=Branch1][C][=O][C][O][C][Branch1][C][C][C][C][C][C][C][C][=C][C][=Branch1][C][=O][C][=C][C][Ring1][#Branch1][Branch1][C][C][C][Ring1][N][Branch1][C][F][C][Branch1][C][O][C][C][Ring2][Ring1][C][Ring2][Ring1][#Branch2][C]
| -0.891809
|
CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO
|
[C][C][C][C][C][C][C][Branch1][C][F][C][=C][C][=Branch1][C][=O][C][=C][C][Ring1][#Branch1][Branch1][C][C][C][Ring1][=N][Branch1][C][F][C][Branch1][C][O][C][C][Ring2][Ring1][Ring1][Branch1][C][C][C][Ring2][Ring1][#Branch1][Branch1][C][O][C][=Branch1][C][=O][C][O]
| -1.328733
|
CC(=O)OCC(=O)C1(O)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C
|
[C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][Branch1][C][O][C][Branch1][C][C][C][C][C][C][C][C][=C][C][=Branch1][C][=O][C][=C][C][Ring1][#Branch1][Branch1][C][C][C][Ring1][N][Branch1][C][F][C][Branch1][C][O][C][C][Ring2][Ring1][C][Ring2][Ring1][#Branch1][C]
| -0.983742
|
CC(=O)C1(O)CCC2C3CC(C)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C
|
[C][C][=Branch1][C][=O][C][Branch1][C][O][C][C][C][C][C][C][Branch1][C][C][C][=C][C][=Branch1][C][=O][C][=C][C][Ring1][#Branch1][Branch1][C][C][C][Ring1][=N][Branch1][C][F][C][Branch1][C][O][C][C][Ring2][Ring1][Ring1][Ring2][Ring1][#Branch1][C]
| -0.596173
|
CCCCCC(=O)OCN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O
|
[C][C][C][C][C][C][=Branch1][C][=O][O][C][N][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C][=O]
| -1.460826
|
CCCCCCCC(=O)OCN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O
|
[C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][N][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C][=O]
| -1.769043
|
CCCCCCC(=O)OCN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O
|
[C][C][C][C][C][C][C][=Branch1][C][=O][O][C][N][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C][=O]
| -1.661627
|
O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1
|
[O][=C][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][C]
| -0.595205
|
CCCCC(=O)OCN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O
|
[C][C][C][C][C][=Branch1][C][=O][O][C][N][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C][=O]
| -0.876326
|
CC(=O)OCN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O
|
[C][C][=Branch1][C][=O][O][C][N][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C][=O]
| -0.775684
|
CCC(=O)OCN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O
|
[C][C][C][=Branch1][C][=O][O][C][N][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C][=O]
| -0.987129
|
CCCC(=O)OCN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O
|
[C][C][C][C][=Branch1][C][=O][O][C][N][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C][=O]
| -1.066482
|
CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c1ccc(F)c(Oc2ccccc2)c1
|
[C][C][Branch1][C][C][C][Branch1][#Branch1][C][=C][Branch1][C][Cl][Cl][C][Ring1][Branch2][C][=Branch1][C][=O][O][C][Branch1][Ring1][C][#N][C][=C][C][=C][Branch1][C][F][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=C]
| -2.162903
|
CC1(C)C(C=C(Br)Br)C1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1
|
[C][C][Branch1][C][C][C][Branch1][#Branch1][C][=C][Branch1][C][Br][Br][C][Ring1][Branch2][C][=Branch1][C][=O][O][C][Branch1][Ring1][C][#N][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N]
| -2.678211
|
CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1
|
[C][C][Branch1][C][C][C][Branch1][#Branch1][C][=C][Branch1][C][Cl][Cl][C][Ring1][Branch2][C][=Branch1][C][=O][O][C][Branch1][Ring1][C][#N][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N]
| -2.491926
|
CC1(C)C(C=C(Cl)Cl)C1C(=O)OCc1cccc(Oc2ccccc2)c1
|
[C][C][Branch1][C][C][C][Branch1][#Branch1][C][=C][Branch1][C][Cl][Cl][C][Ring1][Branch2][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N]
| -1.656788
|
CC1(C)C(C=C(Cl)C(F)(F)F)C1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1
|
[C][C][Branch1][C][C][C][Branch1][=C][C][=C][Branch1][C][Cl][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][O][C][=Branch1][C][=O][O][C][Branch1][Ring1][C][#N][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N]
| -2.56886
|
CC1(C)C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C
|
[C][C][Branch1][C][C][C][Branch2][Ring1][=C][C][=Branch1][C][=O][O][C][Branch1][Ring1][C][#N][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N][C][Ring2][Ring1][#Branch1][Branch1][C][C][C]
| -1.528082
|
CC(C)=CC1C(C(=O)OCc2cccc(Oc3ccccc3)c2)C1(C)C
|
[C][C][Branch1][C][C][=C][C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N][C][Ring2][Ring1][Ring2][Branch1][C][C][C]
| -1.148254
|
CCC(C)n1c(=O)[nH]c(C)c(Br)c1=O
|
[C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][NH1][C][Branch1][C][C][=C][Branch1][C][Br][C][Ring1][=Branch2][=O]
| 0.166387
|
Cc1c[nH]c(=O)[nH]c1=O
|
[C][C][=C][NH1][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O]
| 0.65847
|
O=c1[nH]cc(F)c(=O)[nH]1
|
[O][=C][NH1][C][=C][Branch1][C][F][C][=Branch1][C][=O][NH1][Ring1][Branch2]
| 0.866045
|
O=c1cc[nH]c(=O)[nH]1
|
[O][=C][C][=C][NH1][C][=Branch1][C][=O][NH1][Ring1][#Branch1]
| 0.667179
|
CSCS(=O)CC(CO)NC(=O)C=Cc1c(C)[nH]c(=O)[nH]c1=O
|
[C][S][C][S][=Branch1][C][=O][C][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][NH1][C][=Branch1][C][=O][NH1][C][Ring1][Branch2][=O]
| 0.428638
|
Cn1ccc(=O)[nH]c1=O
|
[C][N][C][=C][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O]
| 0.996686
|
Cc1[nH]c(=O)n(C(C)(C)C)c(=O)c1Cl
|
[C][C][NH1][C][=Branch1][C][=O][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][=Ring1][N][Cl]
| 0.185257
|
O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=NC1O
|
[O][=C][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Ring2][Ring1][C][O]
| -0.525045
|
CN1C(=O)CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc21
|
[C][N][C][=Branch1][C][=O][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][Ring2][Ring1][Branch1]
| -0.449564
|
O=C1CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2N1
|
[O][=C][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][N][Ring2][Ring1][Ring2]
| -0.449564
|
O=C1CN=C(c2ccccc2Cl)c2cc([N+](=O)[O-])ccc2N1
|
[O][=C][C][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][N][Ring2][Ring1][Branch1]
| -0.305858
|
CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21
|
[C][N][C][=Branch1][C][=O][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][Ring1]
| -0.429242
|
O=C1Nc2ccc(Cl)cc2C(c2ccccc2Cl)=NC1O
|
[O][=C][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][C][Ring2][Ring1][Ring1][O]
| -0.356663
|
CCN1c2ncccc2C(=O)N(C)c2cccnc21
|
[C][C][N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][P]
| 0.119453
|
CCN1C(=O)c2cccnc2N(CC)c2ncccc21
|
[C][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Branch1][Ring1][C][C][C][=N][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][C]
| 0.003327
|
CCN1c2ncccc2C(=O)Nc2c(C(F)(F)F)cc(C)nc21
|
[C][C][N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Branch1][C][C][N][=C][Ring1][O][Ring2][Ring1][Branch1]
| -0.648429
|
CCN1c2nc(N(C)CCO)ccc2NC(=O)c2cccnc21
|
[C][C][N][C][=N][C][Branch1][Branch2][N][Branch1][C][C][C][C][O][=C][C][=C][Ring1][O][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring2][Ring1][Branch1]
| -0.238602
|
CCN1c2ncccc2C(=O)N(C)c2ccc(Cl)nc21
|
[C][C][N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][Branch1][C][Cl][N][=C][Ring1][#Branch1][Ring2][Ring1][C]
| -0.60343
|
CCN1c2ncccc2C(=O)Nc2c(C)cc(C)nc21
|
[C][C][N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][Branch1][C][C][N][=C][Ring1][Branch2][Ring2][Ring1][C]
| -0.816328
|
Nc1ccc2cc3ccccc3cc2c1
|
[N][C][=C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][C][Ring1][#Branch2][=C][Ring1][=C]
| -1.114384
|
Cc1c2ccccc2c(C)c2ccccc12
|
[C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][#C][Ring1][=Branch1]
| -1.791784
|
Oc1c2ccccc2cc2ccccc12
|
[O][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][C][=C][C][=C][C][=C][Ring1][=C][Ring1][=Branch1]
| -0.901487
|
Cc1ccc2cc3ccccc3cc2c1
|
[C][C][=C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][C][Ring1][#Branch2][=C][Ring1][=C]
| -1.980489
|
Cc1c2ccccc2cc2ccccc12
|
[C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][C][=C][C][=C][C][=C][Ring1][=C][Ring1][=Branch1]
| -1.462761
|
c1ccc2cc3ccccc3cc2c1
|
[C][=C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][C][Ring1][#Branch2][=C][Ring1][=C]
| -1.685336
|
O=[N+]([O-])c1ccc(Oc2ccc(Cl)cc2Cl)cc1
|
[O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch1][=C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=C][Ring1][#C]
| -1.254703
|
CCOC(=O)NCCOc1ccc(Oc2ccccc2)cc1
|
[C][C][O][C][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N]
| -0.886971
|
COc1ccc(Oc2ccc(NC(=O)N(C)C)cc2)cc1
|
[C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][O][C][=C][C][=C][Branch1][O][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][N][C][=C][Ring2][Ring1][Ring1]
| -0.625688
|
Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl
|
[O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl]
| -0.770845
|
CN(C)C(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1
|
[C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=N][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring1][=C]
| -0.978904
|
c1ccc(Oc2ccccc2)cc1
|
[C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N]
| -0.528916
|
c1ccc2c(c1)ccc1c3ccccc3ccc21
|
[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][C][=C][Ring1][#C][Ring1][#Branch2]
| -2.511281
|
Cc1cc2c3ccccc3ccc2c2ccccc12
|
[C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][C][=C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring2][Ring1][C][Ring1][=Branch1]
| -1.791784
|
Nc1cc2c3ccccc3ccc2c2ccccc12
|
[N][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][C][=C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring2][Ring1][C][Ring1][=Branch1]
| -1.612757
|
Cc1cc2ccccc2c2ccc3ccccc3c12
|
[C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring2][Ring1][C][Ring1][#Branch2]
| -1.801462
|
Cc1c(C)c2c3ccccc3ccc2c2ccccc12
|
[C][C][=C][Branch1][C][C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][C][=C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring2][Ring1][Ring1][Ring1][=Branch1]
| -2.004682
|
Cc1ccc2ccc(C)nc2c1
|
[C][C][=C][C][=C][C][=C][C][Branch1][C][C][=N][C][Ring1][#Branch1][=C][Ring1][O]
| 0.448476
|
Oc1ccc2ncccc2c1
|
[O][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]
| 0.342027
|
Oc1cccc2ncccc12
|
[O][C][=C][C][=C][C][=N][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1]
| 0.158161
|
Oc1cccc2cccnc12
|
[O][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1]
| 0.216224
|
c1ccc2ncccc2c1
|
[C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]
| 0.758145
|
CCOP(=S)(OCC)Oc1cc(C)nc(C(C)C)n1
|
[C][C][O][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][O][C][=C][C][Branch1][C][C][=N][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][Ring1][#Branch2]
| -0.374082
|
CCCCc1c(C)nc(N(C)C)nc1O
|
[C][C][C][C][C][=C][Branch1][C][C][N][=C][Branch1][=Branch1][N][Branch1][C][C][C][N][=C][Ring1][#Branch2][O]
| 0.303319
|
c1cncnc1
|
[C][=C][N][=C][N][=C][Ring1][=Branch1]
| 1.919403
|
Cc1nc(N(C)C)nc(OC(=O)N(C)C)c1C
|
[C][C][=N][C][Branch1][=Branch1][N][Branch1][C][C][C][=N][C][Branch1][O][O][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][Ring1][#C][C]
| 0.443637
|
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