smiles
stringlengths 11
270
| selfies
stringlengths 41
931
| target
float64 -3.02
1.93
|
|---|---|---|
CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1 | [C][C][Branch1][C][C][N][C][C][Branch1][C][O][C][O][C][=C][C][=C][Branch1][O][C][O][C][C][O][C][Branch1][C][C][C][C][=C][Ring1][=C] | -1.703482 |
Cc1ccc(NC(=N)N)cc1C | [C][C][=C][C][=C][Branch1][#Branch1][N][C][=Branch1][C][=N][N][C][=C][Ring1][#Branch2][C] | -2.892589 |
CC(C)C(=O)NCCNCC(O)COc1ccc(O)cc1 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][C][C][Branch1][C][O][C][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1] | -1.909924 |
C=CCNS(=O)(=O)c1ccc(NC(=O)[C@@](C)(O)C(F)(F)F)c(Cl)c1 | [C][=C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C@@][Branch1][C][C][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][Cl][=C][Ring1][P] | 0.749051 |
C=CCOc1ccccc1OCC(O)CNC(C)C | [C][=C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Branch1][C][O][C][N][C][Branch1][C][C][C] | -1.620905 |
Cc1ccc(O)c(O)c1 | [C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2] | -0.654756 |
CCCCN(CCCC)CCCOC(=O)c1ccc(N)cc1 | [C][C][C][C][N][Branch1][Branch1][C][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1] | -0.192325 |
CCC(CCNC)Oc1cc(Cl)ccc1C#N | [C][C][C][Branch1][Branch1][C][C][N][C][O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][#N] | -1.472267 |
CS(=O)(=O)c1ccc([C@@H](O)[C@@H](CF)NC(=O)C(Cl)Cl)cc1 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][F][N][C][=Branch1][C][=O][C][Branch1][C][Cl][Cl][C][=C][Ring1][P] | -1.422721 |
CCN(CC)CCOC(=O)c1ccc(N)cc1 | [C][C][N][Branch1][Ring1][C][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1] | -1.786059 |
Cc1cccc(C)c1NC(=O)C(C)N | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][N] | -1.909924 |
N=C(N)SCc1ccc(Cl)c(Cl)c1 | [N][=C][Branch1][C][N][S][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2] | -0.729075 |
CCN(CC)CCNC(=O)c1ccc(N)cc1 | [C][C][N][Branch1][Ring1][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1] | -2.545766 |
CN[C@@H](C)[C@H](O)c1ccccc1 | [C][N][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | -2.735693 |
COC(=O)COc1ccc(O)cc1 | [C][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1] | -1.026352 |
CCN(CC)C(C)C(=O)c1ccccc1 | [C][C][N][Branch1][Ring1][C][C][C][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | -0.811652 |
C=CCc1ccccc1OCC(O)CNC(C)C | [C][=C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Branch1][C][O][C][N][C][Branch1][C][C][C] | -0.968548 |
O=C(O)c1ccccc1O | [O][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O] | -2.909105 |
CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1 | [C][C][C][C][N][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | -1.422721 |
CCCc1c(OCCCCSCC(=O)O)ccc(C(C)=O)c1O | [C][C][C][C][=C][Branch1][=N][O][C][C][C][C][S][C][C][=Branch1][C][=O][O][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Ring2][Ring1][Ring1][O] | -0.71256 |
CCOc1ccc(NC(C)=O)cc1 | [C][C][O][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2] | -0.547406 |
C=CC(=O)Nc1ccc(OC)cc1 | [C][=C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2] | -0.398768 |
NC(=O)c1ccc(Br)cc1 | [N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | -0.340964 |
O=C(O)CCCc1ccc(N(CCCl)CCCl)cc1 | [O][=C][Branch1][C][O][C][C][C][C][=C][C][=C][Branch1][#Branch2][N][Branch1][Ring2][C][C][Cl][C][C][Cl][C][=C][Ring1][=N] | -0.572179 |
NS(=O)(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1 | [N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Ring1][N] | -1.026352 |
O=Cc1ccccc1B(O)O | [O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][B][Branch1][C][O][O] | -1.100671 |
CC(C)Cc1ccc([C@@H](C)C(=O)NS(C)(=O)=O)cc1 | [C][C][Branch1][C][C][C][C][=C][C][=C][Branch2][Ring1][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#C] | -1.364917 |
C=CCc1cc(NC(C)=O)ccc1OCCCNC(C)C | [C][=C][C][C][=C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=C][C][=C][Ring1][#Branch2][O][C][C][C][N][C][Branch1][C][C][C] | -1.794317 |
NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 | [N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][N] | -1.117186 |
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)O | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O] | -2.694405 |
NC(Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O | [N][C][Branch2][Ring1][Branch1][C][C][=C][C][=C][Branch1][#Branch2][N][Branch1][Ring2][C][C][Cl][C][C][Cl][C][=C][Ring1][=N][C][=Branch1][C][=O][O] | -1.464009 |
Cc1ccc(C)c(OCCCC(C)(C)C(=O)O)c1 | [C][C][=C][C][=C][Branch1][C][C][C][Branch1][P][O][C][C][C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O][=C][Ring1][P] | -1.191506 |
O=C(N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl | [O][=C][Branch2][Ring1][#Branch2][N][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][Branch1][C][Cl][Cl] | -0.836425 |
C[C@@](Cc1ccc(O)c(O)c1)(NN)C(=O)O | [C][C@@][Branch1][S][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][Branch1][Ring1][N][N][C][=Branch1][C][=O][O] | -2.364097 |
CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1 | [C][C][C][C][C][C][C][N][Branch1][Ring1][C][C][C][C][C][C][Branch1][C][O][C][=C][C][=C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][O] | -0.795137 |
CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1 | [C][C][C][N][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | -2.058563 |
COc1ccccc1OCC(O)CO | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Branch1][C][O][C][O] | -1.587875 |
CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1 | [C][C][Branch1][#Branch2][N][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | -0.035429 |
CC(C)Cc1ccc(C(C)C(=O)NS(C)(=O)=O)cc1 | [C][C][Branch1][C][C][C][C][=C][C][=C][Branch2][Ring1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#C] | -1.14196 |
CCOC(=O)c1ccc(N)cc1 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1] | -0.274902 |
N=C(N)Nc1ccc(Cl)c(Cl)c1 | [N][=C][Branch1][C][N][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2] | -2.042047 |
C#CCN(C)C(C)Cc1ccccc1 | [C][#C][C][N][Branch1][C][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | -0.002399 |
NC(=O)c1ccccc1O | [N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O] | -0.885971 |
CCOC(=O)c1ccc(OC(=O)CCCCCN=C(N)N)cc1 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][O][C][=Branch1][C][=O][C][C][C][C][C][N][=C][Branch1][C][N][N][C][=C][Ring2][Ring1][C] | 0.204044 |
CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][=N] | 1.071101 |
NC(=O)Cc1ccccc1 | [N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | -1.538329 |
COc1ccccc1OCC(O)COC(N)=O | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Branch1][C][O][C][O][C][Branch1][C][N][=O] | -1.488782 |
CCN(CC)S(=O)(=O)c1ccc(NC(=O)C(C)(O)C(F)(F)F)cc1 | [C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][S] | 0.385713 |
Cc1cccc(C)c1OC[C@@H](C)N | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][O][C][C@@H1][Branch1][C][C][N] | -1.290598 |
C[C@@](O)(C(=O)Nc1ccc(S(C)(=O)=O)cc1Cl)C(F)(F)F | [C][C@@][Branch1][C][O][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][Cl][C][Branch1][C][F][Branch1][C][F][F] | -0.06846 |
CC(=O)Nc1ccc(O)cc1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1] | -1.579617 |
CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC | [C][C][N][Branch1][Ring1][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][N][C][=C][Ring1][Branch2][O][C] | -1.505298 |
CCN(CC)CCNC(=O)c1cc(S(C)(=O)=O)ccc1OC | [C][C][N][Branch1][Ring1][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][C][=C][Ring1][#Branch2][O][C] | -2.529251 |
CC(=N)NCc1ccccc1 | [C][C][=Branch1][C][=N][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | -2.017274 |
CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1 | [C][C][C][N][Branch1][Ring2][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2] | -1.761286 |
COc1ccc(OC)c(C(O)CNC(=O)CN)c1 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][=N][C][Branch1][C][O][C][N][C][=Branch1][C][=O][C][N][=C][Ring1][S] | -2.372355 |
Cc1cccc(C)c1OCC(C)N | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][O][C][C][Branch1][C][C][N] | -1.274083 |
CC(=O)Nc1ccccc1C | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C] | -0.96029 |
CCN(CC)CCNC(=O)c1cc(Br)c(N)cc1OC | [C][C][N][Branch1][Ring1][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][Branch1][C][N][C][=C][Ring1][Branch2][O][C] | -1.340144 |
C=CC(=O)Nc1ccc(C)cc1 | [C][=C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | 0.071921 |
C=C(CC)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl | [C][=C][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][O][C][C][=Branch1][C][=O][O][C][Branch1][C][Cl][=C][Ring1][N][Cl] | -1.769544 |
Cc1cccc(C)c1OC[C@H](C)N | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][O][C][C@H1][Branch1][C][C][N] | -1.290598 |
CCCCNc1ccc(C(=O)OCCN(C)C)cc1 | [C][C][C][C][N][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][O][C][C][N][Branch1][C][C][C][C][=C][Ring1][=C] | -0.043687 |
C[C@@](O)(C(=O)Nc1ccc(S(=O)(=O)NCCCO)cc1Cl)C(F)(F)F | [C][C@@][Branch1][C][O][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][O][C][=C][Ring1][=C][Cl][C][Branch1][C][F][Branch1][C][F][F] | -0.051945 |
Oc1cc(Cl)cc(Cl)c1 | [O][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2] | 1.170193 |
CC(=O)N(C)c1ccccc1 | [C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | -0.877714 |
CCN(CC)S(=O)(=O)c1ccc(NC(=O)[C@@](C)(O)C(F)(F)F)c(Cl)c1 | [C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C@@][Branch1][C][C][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][Cl][=C][Ring1][P] | 1.236254 |
COCCCCC(=NOCCN)c1ccc(C(F)(F)F)cc1 | [C][O][C][C][C][C][C][=Branch1][=Branch1][=N][O][C][C][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2] | -0.506118 |
N[C@@H](Cc1ccc(F)cc1)C(=O)O | [N][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O] | -2.661374 |
CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(C(C)=O)c1 | [C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=C][O][C][C][Branch1][C][O][C][N][C][Branch1][C][C][C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Ring2][Ring1][C] | -2.009017 |
Cc1ccc(/C=C(\C#N)C(N)=O)cc1 | [C][C][=C][C][=C][Branch1][N][/C][=C][Branch1][Ring1][\C][#N][C][Branch1][C][N][=O][C][=C][Ring1][=N] | -0.060202 |
Nc1ccccc1[N+](=O)[O-] | [N][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1] | -2.578797 |
CC(C)CCOc1ccc(N)cc1 | [C][C][Branch1][C][C][C][C][O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1] | 0.418743 |
CC(C)Cc1ccc([C@H](C)C(=O)NS(C)(=O)=O)cc1 | [C][C][Branch1][C][C][C][C][=C][C][=C][Branch2][Ring1][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#C] | -1.323629 |
NNCCc1ccccc1 | [N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | -1.794317 |
O=[N+]([O-])c1ccc(O)cc1 | [O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1] | -0.547406 |
CCS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)ccc2O[C@H](C)C(=O)O)c(C)c1 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][=C][Ring2][Ring1][#Branch1] | -2.116367 |
N#Cc1ccc(F)c(-c2cc(C(F)(F)F)ccc2OCC(=O)O)c1 | [N][#C][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][#Branch2][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][O][C][C][=Branch1][C][=O][O][=C][Ring2][Ring1][=Branch1] | -1.918182 |
CS(=O)(=O)c1ccc(-c2cc(Cl)ccc2OCC(=O)O)c(Cl)c1 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][C][=Branch1][C][=O][O][C][Branch1][C][Cl][=C][Ring2][Ring1][Ring1] | -2.405386 |
O=C(O)c1cc(-c2ccc(F)cc2F)ccc1O | [O][=C][Branch1][C][O][C][=C][C][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][=C][C][=C][Ring1][=C][O] | -1.298856 |
CCS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)ccc2OCC(N)=O)c(C)c1 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][O][C][C][Branch1][C][N][=O][C][Branch1][C][C][=C][Ring2][Ring1][=Branch1] | 0.50132 |
Cc1cc(N(C)S(C)(=O)=O)ccc1-c1cc(C(F)(F)F)ccc1OCC(=O)O | [C][C][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][C][=C][Ring1][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][O][C][C][=Branch1][C][=O][O] | -2.273263 |
CN(c1ccc(-c2cc(C(F)(F)F)ccc2OCC(=O)O)cc1)S(C)(=O)=O | [C][N][Branch2][Ring2][=Branch1][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][O][C][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][Branch1][S][Branch1][C][C][=Branch1][C][=O][=O] | -2.454932 |
CCN(CC)S(=O)(=O)c1ccc(-c2cc(C(F)(F)F)ccc2OCC(=O)O)cc1 | [C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][O][C][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][Branch1] | -1.232794 |
CC(C(=O)O)c1ccc(-c2ccccc2)c(F)c1 | [C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][=C][Ring1][=N] | -1.084156 |
CCS(=O)(=O)c1ccc(-c2cc(Cl)ccc2OCC(=O)O)c(C(F)(F)F)c1 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][C][=Branch1][C][=O][O][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring2][Ring1][=Branch1] | -1.274083 |
CCS(=O)(=O)c1cccc(-c2cc(C(F)(F)F)ccc2OCC(=O)O)c1 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][O][C][C][=Branch1][C][=O][O][=C][Ring2][Ring1][Branch1] | -2.331066 |
O=C(O)COc1ccc(C(F)(F)F)cc1-c1ccc(Cl)cc1 | [O][=C][Branch1][C][O][C][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | -1.042867 |
O=C(O)CCC(=O)c1ccc(-c2ccccc2)cc1 | [O][=C][Branch1][C][O][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N] | -1.307113 |
CCS(=O)(=O)c1ccc(-c2cc(Cl)ccc2OCC(=O)O)c(C)c1 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][C][=Branch1][C][=O][O][C][Branch1][C][C][=C][Ring2][Ring1][Ring1] | -2.322809 |
N#Cc1cccc(-c2cccc(C(=O)O)c2)c1 | [N][#C][C][=C][C][=C][C][Branch1][S][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][=Branch2][=C][Ring1][#C] | -1.538329 |
N#Cc1cccc(-c2cc(C(F)(F)F)ccc2OCC(=O)O)c1 | [N][#C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][O][C][C][=Branch1][C][=O][O][=C][Ring2][Ring1][Branch1] | -1.744771 |
CCS(=O)(=O)c1ccc(-c2cc(Cl)ccc2OCC(=O)O)c(F)c1 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][C][=Branch1][C][=O][O][C][Branch1][C][F][=C][Ring2][Ring1][Ring1] | -2.545766 |
CCS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)ccc2OCC(=O)O)c(C)c1 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][O][C][C][=Branch1][C][=O][O][C][Branch1][C][C][=C][Ring2][Ring1][=Branch1] | -2.157655 |
Cc1ccc(C#N)cc1-c1cc(C(F)(F)F)ccc1OCC(=O)O | [C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][O][C][C][=Branch1][C][=O][O] | -1.662194 |
CCC(Oc1ccc(C(F)(F)F)cc1-c1ccc(S(=O)(=O)CC)cc1C)C(=O)O | [C][C][C][Branch2][Ring2][Branch2][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][=C][C][=C][Branch1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][=C][Ring1][O][C][C][=Branch1][C][=O][O] | -1.530071 |
CCSc1ccc(-c2cc(C(F)(F)F)ccc2OCC(=O)O)cc1 | [C][C][S][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][O][C][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][Branch1] | -0.514375 |
O=C(O)COc1ccc([N+](=O)[O-])cc1-c1ccccc1 | [O][=C][Branch1][C][O][C][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | -2.35584 |
COc1ccc(-c2cc(C(F)(F)F)ccc2OCC(=O)O)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][O][C][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][Branch1] | -1.546586 |
N#Cc1cccc(-c2cc(Cl)ccc2OCC(=O)O)c1 | [N][#C][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][C][=Branch1][C][=O][O][=C][Ring2][Ring1][C] | -1.992501 |