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 |