smiles
stringlengths 185
283
| yield
float64 0
100
| canonical_smiles
stringclasses 15
values | others_smiles
stringclasses 264
values | mapped_smiles
stringclasses 15
values |
|---|---|---|---|---|
Brc1ccccn1.Cc1ccc(N)cc1>COc1ccc(OC)c(P(C23CC4CC(CC(C4)C2)C3)(C23CC4CC(CC(C4)C2)C3)->[Pd]2(OS(=O)(=O)C(F)(F)F)<-Nc3ccccc3-c3ccccc32)c1-c1c(C(C)C)cc(C(C)C)cc1C(C)C.COC(=O)c1cc(-c2cccs2)on1.CN(C)C(=NC(C)(C)C)N(C)C.CS(C)=O>Cc1ccc(Nc2ccccn2)cc1
| 42.18932 |
Brc1ccccn1.Cc1ccc(N)cc1>>Cc1ccc(Nc2ccccn2)cc1
|
CN(C)C(=NC(C)(C)C)N(C)C.COC(=O)c1cc(-c2cccs2)on1.COc1ccc(OC)c([PH](C23CC4CC(CC(C4)C2)C3)(C23CC4CC(CC(C4)C2)C3)[Pd]2(OS(=O)(=O)C(F)(F)F)Nc3ccccc3-c3ccccc32)c1-c1c(C(C)C)cc(C(C)C)cc1C(C)C.CS(C)=O
|
Br[c:7]1[cH:8][cH:9][cH:10][cH:11][n:12]1.[CH3:1][c:2]1[cH:3][cH:4][c:5]([NH2:6])[cH:13][cH:14]1>>[CH3:1][c:2]1[cH:3][cH:4][c:5]([NH:6][c:7]2[cH:8][cH:9][cH:10][cH:11][n:12]2)[cH:13][cH:14]1
|
Ic1ccccn1.Cc1ccc(N)cc1>COc1ccc(OC)c(P(C23CC4CC(CC(C4)C2)C3)(C23CC4CC(CC(C4)C2)C3)->[Pd]2(OS(=O)(=O)C(F)(F)F)<-Nc3ccccc3-c3ccccc32)c1-c1c(C(C)C)cc(C(C)C)cc1C(C)C.COC(=O)c1cc(-c2cccs2)on1.CN(C)C(=NC(C)(C)C)N(C)C.CS(C)=O>Cc1ccc(Nc2ccccn2)cc1
| 54.862777 |
Cc1ccc(N)cc1.Ic1ccccn1>>Cc1ccc(Nc2ccccn2)cc1
|
CN(C)C(=NC(C)(C)C)N(C)C.COC(=O)c1cc(-c2cccs2)on1.COc1ccc(OC)c([PH](C23CC4CC(CC(C4)C2)C3)(C23CC4CC(CC(C4)C2)C3)[Pd]2(OS(=O)(=O)C(F)(F)F)Nc3ccccc3-c3ccccc32)c1-c1c(C(C)C)cc(C(C)C)cc1C(C)C.CS(C)=O
|
[CH3:1][c:2]1[cH:3][cH:4][c:5]([NH2:6])[cH:13][cH:14]1.I[c:7]1[cH:8][cH:9][cH:10][cH:11][n:12]1>>[CH3:1][c:2]1[cH:3][cH:4][c:5]([NH:6][c:7]2[cH:8][cH:9][cH:10][cH:11][n:12]2)[cH:13][cH:14]1
|
Clc1cccnc1.Cc1ccc(N)cc1>COc1ccc(OC)c(P(C23CC4CC(CC(C4)C2)C3)(C23CC4CC(CC(C4)C2)C3)->[Pd]2(OS(=O)(=O)C(F)(F)F)<-Nc3ccccc3-c3ccccc32)c1-c1c(C(C)C)cc(C(C)C)cc1C(C)C.COC(=O)c1cc(-c2cccs2)on1.CN(C)C(=NC(C)(C)C)N(C)C.CS(C)=O>Cc1ccc(Nc2cccnc2)cc1
| 1.720185 |
Cc1ccc(N)cc1.Clc1cccnc1>>Cc1ccc(Nc2cccnc2)cc1
|
CN(C)C(=NC(C)(C)C)N(C)C.COC(=O)c1cc(-c2cccs2)on1.COc1ccc(OC)c([PH](C23CC4CC(CC(C4)C2)C3)(C23CC4CC(CC(C4)C2)C3)[Pd]2(OS(=O)(=O)C(F)(F)F)Nc3ccccc3-c3ccccc32)c1-c1c(C(C)C)cc(C(C)C)cc1C(C)C.CS(C)=O
|
[CH3:1][c:2]1[cH:3][cH:4][c:5]([NH2:6])[cH:13][cH:14]1.Cl[c:7]1[cH:8][cH:9][cH:10][n:11][cH:12]1>>[CH3:1][c:2]1[cH:3][cH:4][c:5]([NH:6][c:7]2[cH:8][cH:9][cH:10][n:11][cH:12]2)[cH:13][cH:14]1
|
Brc1cccnc1.Cc1ccc(N)cc1>COc1ccc(OC)c(P(C23CC4CC(CC(C4)C2)C3)(C23CC4CC(CC(C4)C2)C3)->[Pd]2(OS(=O)(=O)C(F)(F)F)<-Nc3ccccc3-c3ccccc32)c1-c1c(C(C)C)cc(C(C)C)cc1C(C)C.COC(=O)c1cc(-c2cccs2)on1.CN(C)C(=NC(C)(C)C)N(C)C.CS(C)=O>Cc1ccc(Nc2cccnc2)cc1
| 52.962783 |
Brc1cccnc1.Cc1ccc(N)cc1>>Cc1ccc(Nc2cccnc2)cc1
|
CN(C)C(=NC(C)(C)C)N(C)C.COC(=O)c1cc(-c2cccs2)on1.COc1ccc(OC)c([PH](C23CC4CC(CC(C4)C2)C3)(C23CC4CC(CC(C4)C2)C3)[Pd]2(OS(=O)(=O)C(F)(F)F)Nc3ccccc3-c3ccccc32)c1-c1c(C(C)C)cc(C(C)C)cc1C(C)C.CS(C)=O
|
Br[c:7]1[cH:8][cH:9][cH:10][n:11][cH:12]1.[CH3:1][c:2]1[cH:3][cH:4][c:5]([NH2:6])[cH:13][cH:14]1>>[CH3:1][c:2]1[cH:3][cH:4][c:5]([NH:6][c:7]2[cH:8][cH:9][cH:10][n:11][cH:12]2)[cH:13][cH:14]1
|
Ic1cccnc1.Cc1ccc(N)cc1>COc1ccc(OC)c(P(C23CC4CC(CC(C4)C2)C3)(C23CC4CC(CC(C4)C2)C3)->[Pd]2(OS(=O)(=O)C(F)(F)F)<-Nc3ccccc3-c3ccccc32)c1-c1c(C(C)C)cc(C(C)C)cc1C(C)C.COC(=O)c1cc(-c2cccs2)on1.CN(C)C(=NC(C)(C)C)N(C)C.CS(C)=O>Cc1ccc(Nc2cccnc2)cc1
| 55.264663 |
Cc1ccc(N)cc1.Ic1cccnc1>>Cc1ccc(Nc2cccnc2)cc1
|
CN(C)C(=NC(C)(C)C)N(C)C.COC(=O)c1cc(-c2cccs2)on1.COc1ccc(OC)c([PH](C23CC4CC(CC(C4)C2)C3)(C23CC4CC(CC(C4)C2)C3)[Pd]2(OS(=O)(=O)C(F)(F)F)Nc3ccccc3-c3ccccc32)c1-c1c(C(C)C)cc(C(C)C)cc1C(C)C.CS(C)=O
|
[CH3:1][c:2]1[cH:3][cH:4][c:5]([NH2:6])[cH:13][cH:14]1.I[c:7]1[cH:8][cH:9][cH:10][n:11][cH:12]1>>[CH3:1][c:2]1[cH:3][cH:4][c:5]([NH:6][c:7]2[cH:8][cH:9][cH:10][n:11][cH:12]2)[cH:13][cH:14]1
|
FC(F)(F)c1ccc(Cl)cc1.Cc1ccc(N)cc1>COc1ccc(OC)c(P(C23CC4CC(CC(C4)C2)C3)(C23CC4CC(CC(C4)C2)C3)->[Pd]2(OS(=O)(=O)C(F)(F)F)<-Nc3ccccc3-c3ccccc32)c1-c1c(C(C)C)cc(C(C)C)cc1C(C)C.COC(=O)c1cc(-c2cccs2)on1.CN1CCCN2CCCN=C12.CS(C)=O>Cc1ccc(Nc2ccc(C(F)(F)F)cc2)cc1
| 2.565604 |
Cc1ccc(N)cc1.FC(F)(F)c1ccc(Cl)cc1>>Cc1ccc(Nc2ccc(C(F)(F)F)cc2)cc1
|
CN1CCCN2CCCN=C12.COC(=O)c1cc(-c2cccs2)on1.COc1ccc(OC)c([PH](C23CC4CC(CC(C4)C2)C3)(C23CC4CC(CC(C4)C2)C3)[Pd]2(OS(=O)(=O)C(F)(F)F)Nc3ccccc3-c3ccccc32)c1-c1c(C(C)C)cc(C(C)C)cc1C(C)C.CS(C)=O
|
[CH3:1][c:2]1[cH:3][cH:4][c:5]([NH2:6])[cH:17][cH:18]1.Cl[c:7]1[cH:8][cH:9][c:10]([C:11]([F:12])([F:13])[F:14])[cH:15][cH:16]1>>[CH3:1][c:2]1[cH:3][cH:4][c:5]([NH:6][c:7]2[cH:8][cH:9][c:10]([C:11]([F:12])([F:13])[F:14])[cH:15][cH:16]2)[cH:17][cH:18]1
|
FC(F)(F)c1ccc(Br)cc1.Cc1ccc(N)cc1>COc1ccc(OC)c(P(C23CC4CC(CC(C4)C2)C3)(C23CC4CC(CC(C4)C2)C3)->[Pd]2(OS(=O)(=O)C(F)(F)F)<-Nc3ccccc3-c3ccccc32)c1-c1c(C(C)C)cc(C(C)C)cc1C(C)C.COC(=O)c1cc(-c2cccs2)on1.CN1CCCN2CCCN=C12.CS(C)=O>Cc1ccc(Nc2ccc(C(F)(F)F)cc2)cc1
| 25.673052 |
Cc1ccc(N)cc1.FC(F)(F)c1ccc(Br)cc1>>Cc1ccc(Nc2ccc(C(F)(F)F)cc2)cc1
|
CN1CCCN2CCCN=C12.COC(=O)c1cc(-c2cccs2)on1.COc1ccc(OC)c([PH](C23CC4CC(CC(C4)C2)C3)(C23CC4CC(CC(C4)C2)C3)[Pd]2(OS(=O)(=O)C(F)(F)F)Nc3ccccc3-c3ccccc32)c1-c1c(C(C)C)cc(C(C)C)cc1C(C)C.CS(C)=O
|
[CH3:1][c:2]1[cH:3][cH:4][c:5]([NH2:6])[cH:17][cH:18]1.Br[c:7]1[cH:8][cH:9][c:10]([C:11]([F:12])([F:13])[F:14])[cH:15][cH:16]1>>[CH3:1][c:2]1[cH:3][cH:4][c:5]([NH:6][c:7]2[cH:8][cH:9][c:10]([C:11]([F:12])([F:13])[F:14])[cH:15][cH:16]2)[cH:17][cH:18]1
|
FC(F)(F)c1ccc(I)cc1.Cc1ccc(N)cc1>COc1ccc(OC)c(P(C23CC4CC(CC(C4)C2)C3)(C23CC4CC(CC(C4)C2)C3)->[Pd]2(OS(=O)(=O)C(F)(F)F)<-Nc3ccccc3-c3ccccc32)c1-c1c(C(C)C)cc(C(C)C)cc1C(C)C.COC(=O)c1cc(-c2cccs2)on1.CN1CCCN2CCCN=C12.CS(C)=O>Cc1ccc(Nc2ccc(C(F)(F)F)cc2)cc1
| 40.240196 |
Cc1ccc(N)cc1.FC(F)(F)c1ccc(I)cc1>>Cc1ccc(Nc2ccc(C(F)(F)F)cc2)cc1
|
CN1CCCN2CCCN=C12.COC(=O)c1cc(-c2cccs2)on1.COc1ccc(OC)c([PH](C23CC4CC(CC(C4)C2)C3)(C23CC4CC(CC(C4)C2)C3)[Pd]2(OS(=O)(=O)C(F)(F)F)Nc3ccccc3-c3ccccc32)c1-c1c(C(C)C)cc(C(C)C)cc1C(C)C.CS(C)=O
|
[CH3:1][c:2]1[cH:3][cH:4][c:5]([NH2:6])[cH:17][cH:18]1.I[c:7]1[cH:8][cH:9][c:10]([C:11]([F:12])([F:13])[F:14])[cH:15][cH:16]1>>[CH3:1][c:2]1[cH:3][cH:4][c:5]([NH:6][c:7]2[cH:8][cH:9][c:10]([C:11]([F:12])([F:13])[F:14])[cH:15][cH:16]2)[cH:17][cH:18]1
|
COc1ccc(Cl)cc1.Cc1ccc(N)cc1>COc1ccc(OC)c(P(C23CC4CC(CC(C4)C2)C3)(C23CC4CC(CC(C4)C2)C3)->[Pd]2(OS(=O)(=O)C(F)(F)F)<-Nc3ccccc3-c3ccccc32)c1-c1c(C(C)C)cc(C(C)C)cc1C(C)C.COC(=O)c1cc(-c2cccs2)on1.CN1CCCN2CCCN=C12.CS(C)=O>COc1ccc(Nc2ccc(C)cc2)cc1
| 0 |
COc1ccc(Cl)cc1.Cc1ccc(N)cc1>>COc1ccc(Nc2ccc(C)cc2)cc1
|
CN1CCCN2CCCN=C12.COC(=O)c1cc(-c2cccs2)on1.COc1ccc(OC)c([PH](C23CC4CC(CC(C4)C2)C3)(C23CC4CC(CC(C4)C2)C3)[Pd]2(OS(=O)(=O)C(F)(F)F)Nc3ccccc3-c3ccccc32)c1-c1c(C(C)C)cc(C(C)C)cc1C(C)C.CS(C)=O
|
Cl[c:6]1[cH:5][cH:4][c:3]([O:2][CH3:1])[cH:16][cH:15]1.[NH2:7][c:8]1[cH:9][cH:10][c:11]([CH3:12])[cH:13][cH:14]1>>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([NH:7][c:8]2[cH:9][cH:10][c:11]([CH3:12])[cH:13][cH:14]2)[cH:15][cH:16]1
|
COc1ccc(Br)cc1.Cc1ccc(N)cc1>COc1ccc(OC)c(P(C23CC4CC(CC(C4)C2)C3)(C23CC4CC(CC(C4)C2)C3)->[Pd]2(OS(=O)(=O)C(F)(F)F)<-Nc3ccccc3-c3ccccc32)c1-c1c(C(C)C)cc(C(C)C)cc1C(C)C.COC(=O)c1cc(-c2cccs2)on1.CN1CCCN2CCCN=C12.CS(C)=O>COc1ccc(Nc2ccc(C)cc2)cc1
| 20.846439 |
COc1ccc(Br)cc1.Cc1ccc(N)cc1>>COc1ccc(Nc2ccc(C)cc2)cc1
|
CN1CCCN2CCCN=C12.COC(=O)c1cc(-c2cccs2)on1.COc1ccc(OC)c([PH](C23CC4CC(CC(C4)C2)C3)(C23CC4CC(CC(C4)C2)C3)[Pd]2(OS(=O)(=O)C(F)(F)F)Nc3ccccc3-c3ccccc32)c1-c1c(C(C)C)cc(C(C)C)cc1C(C)C.CS(C)=O
|
Br[c:6]1[cH:5][cH:4][c:3]([O:2][CH3:1])[cH:16][cH:15]1.[NH2:7][c:8]1[cH:9][cH:10][c:11]([CH3:12])[cH:13][cH:14]1>>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([NH:7][c:8]2[cH:9][cH:10][c:11]([CH3:12])[cH:13][cH:14]2)[cH:15][cH:16]1
|
COc1ccc(I)cc1.Cc1ccc(N)cc1>COc1ccc(OC)c(P(C23CC4CC(CC(C4)C2)C3)(C23CC4CC(CC(C4)C2)C3)->[Pd]2(OS(=O)(=O)C(F)(F)F)<-Nc3ccccc3-c3ccccc32)c1-c1c(C(C)C)cc(C(C)C)cc1C(C)C.COC(=O)c1cc(-c2cccs2)on1.CN1CCCN2CCCN=C12.CS(C)=O>COc1ccc(Nc2ccc(C)cc2)cc1
| 46.313988 |
COc1ccc(I)cc1.Cc1ccc(N)cc1>>COc1ccc(Nc2ccc(C)cc2)cc1
|
CN1CCCN2CCCN=C12.COC(=O)c1cc(-c2cccs2)on1.COc1ccc(OC)c([PH](C23CC4CC(CC(C4)C2)C3)(C23CC4CC(CC(C4)C2)C3)[Pd]2(OS(=O)(=O)C(F)(F)F)Nc3ccccc3-c3ccccc32)c1-c1c(C(C)C)cc(C(C)C)cc1C(C)C.CS(C)=O
|
I[c:6]1[cH:5][cH:4][c:3]([O:2][CH3:1])[cH:16][cH:15]1.[NH2:7][c:8]1[cH:9][cH:10][c:11]([CH3:12])[cH:13][cH:14]1>>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([NH:7][c:8]2[cH:9][cH:10][c:11]([CH3:12])[cH:13][cH:14]2)[cH:15][cH:16]1
|
CCc1ccc(Cl)cc1.Cc1ccc(N)cc1>COc1ccc(OC)c(P(C23CC4CC(CC(C4)C2)C3)(C23CC4CC(CC(C4)C2)C3)->[Pd]2(OS(=O)(=O)C(F)(F)F)<-Nc3ccccc3-c3ccccc32)c1-c1c(C(C)C)cc(C(C)C)cc1C(C)C.COC(=O)c1cc(-c2cccs2)on1.CN1CCCN2CCCN=C12.CS(C)=O>CCc1ccc(Nc2ccc(C)cc2)cc1
| 0.553317 |
CCc1ccc(Cl)cc1.Cc1ccc(N)cc1>>CCc1ccc(Nc2ccc(C)cc2)cc1
|
CN1CCCN2CCCN=C12.COC(=O)c1cc(-c2cccs2)on1.COc1ccc(OC)c([PH](C23CC4CC(CC(C4)C2)C3)(C23CC4CC(CC(C4)C2)C3)[Pd]2(OS(=O)(=O)C(F)(F)F)Nc3ccccc3-c3ccccc32)c1-c1c(C(C)C)cc(C(C)C)cc1C(C)C.CS(C)=O
|
Cl[c:6]1[cH:5][cH:4][c:3]([CH2:2][CH3:1])[cH:16][cH:15]1.[NH2:7][c:8]1[cH:9][cH:10][c:11]([CH3:12])[cH:13][cH:14]1>>[CH3:1][CH2:2][c:3]1[cH:4][cH:5][c:6]([NH:7][c:8]2[cH:9][cH:10][c:11]([CH3:12])[cH:13][cH:14]2)[cH:15][cH:16]1
|
CCc1ccc(Br)cc1.Cc1ccc(N)cc1>COc1ccc(OC)c(P(C23CC4CC(CC(C4)C2)C3)(C23CC4CC(CC(C4)C2)C3)->[Pd]2(OS(=O)(=O)C(F)(F)F)<-Nc3ccccc3-c3ccccc32)c1-c1c(C(C)C)cc(C(C)C)cc1C(C)C.COC(=O)c1cc(-c2cccs2)on1.CN1CCCN2CCCN=C12.CS(C)=O>CCc1ccc(Nc2ccc(C)cc2)cc1
| 32.707507 |
CCc1ccc(Br)cc1.Cc1ccc(N)cc1>>CCc1ccc(Nc2ccc(C)cc2)cc1
|
CN1CCCN2CCCN=C12.COC(=O)c1cc(-c2cccs2)on1.COc1ccc(OC)c([PH](C23CC4CC(CC(C4)C2)C3)(C23CC4CC(CC(C4)C2)C3)[Pd]2(OS(=O)(=O)C(F)(F)F)Nc3ccccc3-c3ccccc32)c1-c1c(C(C)C)cc(C(C)C)cc1C(C)C.CS(C)=O
|
Br[c:6]1[cH:5][cH:4][c:3]([CH2:2][CH3:1])[cH:16][cH:15]1.[NH2:7][c:8]1[cH:9][cH:10][c:11]([CH3:12])[cH:13][cH:14]1>>[CH3:1][CH2:2][c:3]1[cH:4][cH:5][c:6]([NH:7][c:8]2[cH:9][cH:10][c:11]([CH3:12])[cH:13][cH:14]2)[cH:15][cH:16]1
|
CCc1ccc(I)cc1.Cc1ccc(N)cc1>COc1ccc(OC)c(P(C23CC4CC(CC(C4)C2)C3)(C23CC4CC(CC(C4)C2)C3)->[Pd]2(OS(=O)(=O)C(F)(F)F)<-Nc3ccccc3-c3ccccc32)c1-c1c(C(C)C)cc(C(C)C)cc1C(C)C.COC(=O)c1cc(-c2cccs2)on1.CN1CCCN2CCCN=C12.CS(C)=O>CCc1ccc(Nc2ccc(C)cc2)cc1
| 69.618417 |
CCc1ccc(I)cc1.Cc1ccc(N)cc1>>CCc1ccc(Nc2ccc(C)cc2)cc1
|
CN1CCCN2CCCN=C12.COC(=O)c1cc(-c2cccs2)on1.COc1ccc(OC)c([PH](C23CC4CC(CC(C4)C2)C3)(C23CC4CC(CC(C4)C2)C3)[Pd]2(OS(=O)(=O)C(F)(F)F)Nc3ccccc3-c3ccccc32)c1-c1c(C(C)C)cc(C(C)C)cc1C(C)C.CS(C)=O
|
I[c:6]1[cH:5][cH:4][c:3]([CH2:2][CH3:1])[cH:16][cH:15]1.[NH2:7][c:8]1[cH:9][cH:10][c:11]([CH3:12])[cH:13][cH:14]1>>[CH3:1][CH2:2][c:3]1[cH:4][cH:5][c:6]([NH:7][c:8]2[cH:9][cH:10][c:11]([CH3:12])[cH:13][cH:14]2)[cH:15][cH:16]1
|
Clc1ccccn1.Cc1ccc(N)cc1>COc1ccc(OC)c(P(C23CC4CC(CC(C4)C2)C3)(C23CC4CC(CC(C4)C2)C3)->[Pd]2(OS(=O)(=O)C(F)(F)F)<-Nc3ccccc3-c3ccccc32)c1-c1c(C(C)C)cc(C(C)C)cc1C(C)C.COC(=O)c1cc(-c2cccs2)on1.CN1CCCN2CCCN=C12.CS(C)=O>Cc1ccc(Nc2ccccn2)cc1
| 38.403806 |
Cc1ccc(N)cc1.Clc1ccccn1>>Cc1ccc(Nc2ccccn2)cc1
|
CN1CCCN2CCCN=C12.COC(=O)c1cc(-c2cccs2)on1.COc1ccc(OC)c([PH](C23CC4CC(CC(C4)C2)C3)(C23CC4CC(CC(C4)C2)C3)[Pd]2(OS(=O)(=O)C(F)(F)F)Nc3ccccc3-c3ccccc32)c1-c1c(C(C)C)cc(C(C)C)cc1C(C)C.CS(C)=O
|
[CH3:1][c:2]1[cH:3][cH:4][c:5]([NH2:6])[cH:13][cH:14]1.Cl[c:7]1[cH:8][cH:9][cH:10][cH:11][n:12]1>>[CH3:1][c:2]1[cH:3][cH:4][c:5]([NH:6][c:7]2[cH:8][cH:9][cH:10][cH:11][n:12]2)[cH:13][cH:14]1
|
Brc1ccccn1.Cc1ccc(N)cc1>COc1ccc(OC)c(P(C23CC4CC(CC(C4)C2)C3)(C23CC4CC(CC(C4)C2)C3)->[Pd]2(OS(=O)(=O)C(F)(F)F)<-Nc3ccccc3-c3ccccc32)c1-c1c(C(C)C)cc(C(C)C)cc1C(C)C.COC(=O)c1cc(-c2cccs2)on1.CN1CCCN2CCCN=C12.CS(C)=O>Cc1ccc(Nc2ccccn2)cc1
| 57.42667 |
Brc1ccccn1.Cc1ccc(N)cc1>>Cc1ccc(Nc2ccccn2)cc1
|
CN1CCCN2CCCN=C12.COC(=O)c1cc(-c2cccs2)on1.COc1ccc(OC)c([PH](C23CC4CC(CC(C4)C2)C3)(C23CC4CC(CC(C4)C2)C3)[Pd]2(OS(=O)(=O)C(F)(F)F)Nc3ccccc3-c3ccccc32)c1-c1c(C(C)C)cc(C(C)C)cc1C(C)C.CS(C)=O
|
Br[c:7]1[cH:8][cH:9][cH:10][cH:11][n:12]1.[CH3:1][c:2]1[cH:3][cH:4][c:5]([NH2:6])[cH:13][cH:14]1>>[CH3:1][c:2]1[cH:3][cH:4][c:5]([NH:6][c:7]2[cH:8][cH:9][cH:10][cH:11][n:12]2)[cH:13][cH:14]1
|
Ic1ccccn1.Cc1ccc(N)cc1>COc1ccc(OC)c(P(C23CC4CC(CC(C4)C2)C3)(C23CC4CC(CC(C4)C2)C3)->[Pd]2(OS(=O)(=O)C(F)(F)F)<-Nc3ccccc3-c3ccccc32)c1-c1c(C(C)C)cc(C(C)C)cc1C(C)C.COC(=O)c1cc(-c2cccs2)on1.CN1CCCN2CCCN=C12.CS(C)=O>Cc1ccc(Nc2ccccn2)cc1
| 86.233157 |
Cc1ccc(N)cc1.Ic1ccccn1>>Cc1ccc(Nc2ccccn2)cc1
|
CN1CCCN2CCCN=C12.COC(=O)c1cc(-c2cccs2)on1.COc1ccc(OC)c([PH](C23CC4CC(CC(C4)C2)C3)(C23CC4CC(CC(C4)C2)C3)[Pd]2(OS(=O)(=O)C(F)(F)F)Nc3ccccc3-c3ccccc32)c1-c1c(C(C)C)cc(C(C)C)cc1C(C)C.CS(C)=O
|
[CH3:1][c:2]1[cH:3][cH:4][c:5]([NH2:6])[cH:13][cH:14]1.I[c:7]1[cH:8][cH:9][cH:10][cH:11][n:12]1>>[CH3:1][c:2]1[cH:3][cH:4][c:5]([NH:6][c:7]2[cH:8][cH:9][cH:10][cH:11][n:12]2)[cH:13][cH:14]1
|
Clc1cccnc1.Cc1ccc(N)cc1>COc1ccc(OC)c(P(C23CC4CC(CC(C4)C2)C3)(C23CC4CC(CC(C4)C2)C3)->[Pd]2(OS(=O)(=O)C(F)(F)F)<-Nc3ccccc3-c3ccccc32)c1-c1c(C(C)C)cc(C(C)C)cc1C(C)C.COC(=O)c1cc(-c2cccs2)on1.CN1CCCN2CCCN=C12.CS(C)=O>Cc1ccc(Nc2cccnc2)cc1
| 1.440081 |
Cc1ccc(N)cc1.Clc1cccnc1>>Cc1ccc(Nc2cccnc2)cc1
|
CN1CCCN2CCCN=C12.COC(=O)c1cc(-c2cccs2)on1.COc1ccc(OC)c([PH](C23CC4CC(CC(C4)C2)C3)(C23CC4CC(CC(C4)C2)C3)[Pd]2(OS(=O)(=O)C(F)(F)F)Nc3ccccc3-c3ccccc32)c1-c1c(C(C)C)cc(C(C)C)cc1C(C)C.CS(C)=O
|
[CH3:1][c:2]1[cH:3][cH:4][c:5]([NH2:6])[cH:13][cH:14]1.Cl[c:7]1[cH:8][cH:9][cH:10][n:11][cH:12]1>>[CH3:1][c:2]1[cH:3][cH:4][c:5]([NH:6][c:7]2[cH:8][cH:9][cH:10][n:11][cH:12]2)[cH:13][cH:14]1
|
Brc1cccnc1.Cc1ccc(N)cc1>COc1ccc(OC)c(P(C23CC4CC(CC(C4)C2)C3)(C23CC4CC(CC(C4)C2)C3)->[Pd]2(OS(=O)(=O)C(F)(F)F)<-Nc3ccccc3-c3ccccc32)c1-c1c(C(C)C)cc(C(C)C)cc1C(C)C.COC(=O)c1cc(-c2cccs2)on1.CN1CCCN2CCCN=C12.CS(C)=O>Cc1ccc(Nc2cccnc2)cc1
| 43.538365 |
Brc1cccnc1.Cc1ccc(N)cc1>>Cc1ccc(Nc2cccnc2)cc1
|
CN1CCCN2CCCN=C12.COC(=O)c1cc(-c2cccs2)on1.COc1ccc(OC)c([PH](C23CC4CC(CC(C4)C2)C3)(C23CC4CC(CC(C4)C2)C3)[Pd]2(OS(=O)(=O)C(F)(F)F)Nc3ccccc3-c3ccccc32)c1-c1c(C(C)C)cc(C(C)C)cc1C(C)C.CS(C)=O
|
Br[c:7]1[cH:8][cH:9][cH:10][n:11][cH:12]1.[CH3:1][c:2]1[cH:3][cH:4][c:5]([NH2:6])[cH:13][cH:14]1>>[CH3:1][c:2]1[cH:3][cH:4][c:5]([NH:6][c:7]2[cH:8][cH:9][cH:10][n:11][cH:12]2)[cH:13][cH:14]1
|
Ic1cccnc1.Cc1ccc(N)cc1>COc1ccc(OC)c(P(C23CC4CC(CC(C4)C2)C3)(C23CC4CC(CC(C4)C2)C3)->[Pd]2(OS(=O)(=O)C(F)(F)F)<-Nc3ccccc3-c3ccccc32)c1-c1c(C(C)C)cc(C(C)C)cc1C(C)C.COC(=O)c1cc(-c2cccs2)on1.CN1CCCN2CCCN=C12.CS(C)=O>Cc1ccc(Nc2cccnc2)cc1
| 69.795902 |
Cc1ccc(N)cc1.Ic1cccnc1>>Cc1ccc(Nc2cccnc2)cc1
|
CN1CCCN2CCCN=C12.COC(=O)c1cc(-c2cccs2)on1.COc1ccc(OC)c([PH](C23CC4CC(CC(C4)C2)C3)(C23CC4CC(CC(C4)C2)C3)[Pd]2(OS(=O)(=O)C(F)(F)F)Nc3ccccc3-c3ccccc32)c1-c1c(C(C)C)cc(C(C)C)cc1C(C)C.CS(C)=O
|
[CH3:1][c:2]1[cH:3][cH:4][c:5]([NH2:6])[cH:13][cH:14]1.I[c:7]1[cH:8][cH:9][cH:10][n:11][cH:12]1>>[CH3:1][c:2]1[cH:3][cH:4][c:5]([NH:6][c:7]2[cH:8][cH:9][cH:10][n:11][cH:12]2)[cH:13][cH:14]1
|
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