data_idx
int64 0
99
| step_idx
int64 0
20
| smiles
stringlengths 2
4.97k
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90
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90
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|
CCC(C)O1C2C(=O)NC=CC(C)(C(N)=CC=C2CCCCNP)C1(C)=O
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90
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|
CCC(C)O1C2C(=O)NC=CC(C)(C(N)=CC=C2CCCCNP)C1(C)=O
|
90
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|
CCC(C)O1C2C(=O)NC=CC(C)(C(N)=CC=C2CCCCNP)C1(C)=O
|
90
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CCC(C)O1C2C(=O)NC=CC(C)(C(N)=CC=C2CCCCNP)C1(C)=O
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90
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|
CCC(C)O1C2C(=O)NC=CC(C)(C(N)=CC=C2CCCCNP)C1(C)=O
|
90
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CCC(C)O1C2C(=O)NC=CC(C)(C(N)=CC=C2CCCCNP)C1(C)=O
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90
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CCC(C)O1C2C(=O)NC=CC(C)(C(N)=CC=C2CCCCNP)C1(C)=O
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90
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CCC(C)O1C2C(=O)NC=CC(C)(C(N)=CC=C2CCCCNP)C1(C)=O
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90
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CCC(C)O1C2C(=O)NC=CC(C)(C(N)=CC=C2CCCCNP)C1(C)=O
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90
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CCC(C)O1C2C(=O)NC=CC(C)(C(N)=CC=C2CCCCNP)C1(C)=O
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91
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CC(=O)N1C=C2C(=CC(C)CCC3(C=O)=CNN(F)C=CN=C3C#N)C21
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CC(=O)N1C=C2C(=CC(C)CCC3(C=O)=CNN(F)C=CN=C3C#N)C21
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91
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|
CC(=O)N1C=C2C(=CC(C)CCC3(C=O)=CNN(F)C=CN=C3C#N)C21
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91
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CC(=O)N1C=C2C(=CC(C)CCC3(C=O)=CNN(F)C=CN=C3C#N)C21
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91
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CC(=O)N1C=C2C(=CC(C)CCC3(C=O)=CNN(F)C=CN=C3C#N)C21
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CC(=O)N1C=C2C(=CC(C)CCC3(C=O)=CNN(F)C=CN=C3C#N)C21
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CC(=O)N1C=C2C(=CC(C)CCC3(C=O)=CNN(F)C=CN=C3C#N)C21
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CC(=O)N1C=C2C(=CC(C)CCC3(C=O)=CNN(F)C=CN=C3C#N)C21
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91
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CC(=O)N1C=C2C(=CC(C)CCC3(C=O)=CNN(F)C=CN=C3C#N)C21
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91
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CC(=O)N1C=C2C(=CC(C)CCC3(C=O)=CNN(F)C=CN=C3C#N)C21
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91
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CC(=O)N1C=C2C(=CC(C)CCC3(C=O)=CNN(F)C=CN=C3C#N)C21
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91
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CC(=O)N1C=C2C(=CC(C)CCC3(C=O)=CNN(F)C=CN=C3C#N)C21
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91
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CC(=O)N1C=C2C(=CC(C)CCC3(C=O)=CNN(F)C=CN=C3C#N)C21
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91
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CC(=O)N1C=C2C(=CC(C)CCC3(C=O)=CNN(F)C=CN=C3C#N)C21
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91
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CC(=O)N1C=C2C(=CC(C)CCC3(C=O)=CNN(F)C=CN=C3C#N)C21
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CC(=O)N1C=C2C(=CC(C)CCC3(C=O)=CNN(F)C=CN=C3C#N)C21
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91
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CC(=O)N1C=C2C(=CC(C)CCC3(C=O)=CNN(F)C=CN=C3C#N)C21
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91
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CC(=O)N1C=C2C(=CC(C)CCC3(C=O)=CNN(F)C=CN=C3C#N)C21
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CC(=O)N1C=C2C(=CC(C)CCC3(C=O)=CNN(F)C=CN=C3C#N)C21
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91
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CC(=O)N1C=C2C(=CC(C)CCC3(C=O)=CNN(F)C=CN=C3C#N)C21
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91
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92
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CCC1CC2CC=CCC(=CCC(C)N2)C=NC(=O)OCC1O.CF.CO
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92
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CCC1CC2CC=CCC(=CCC(C)N2)C=NC(=O)OCC1O.CF.CO
|
92
| 2
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CCC1CC2CC=CCC(=CCC(C)N2)C=NC(=O)OCC1O.CF.CO
|
92
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CCC1CC2CC=CCC(=CCC(C)N2)C=NC(=O)OCC1O.CF.CO
|
92
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CCC1CC2CC=CCC(=CCC(C)N2)C=NC(=O)OCC1O.CF.CO
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92
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CCC1CC2CC=CCC(=CCC(C)N2)C=NC(=O)OCC1O.CF.CO
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92
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CCC1CC2CC=CCC(=CCC(C)N2)C=NC(=O)OCC1O.CF.CO
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92
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CCC1CC2CC=CCC(=CCC(C)N2)C=NC(=O)OCC1O.CF.CO
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92
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CCC1CC2CC=CCC(=CCC(C)N2)C=NC(=O)OCC1O.CF.CO
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92
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CCC1CC2CC=CCC(=CCC(C)N2)C=NC(=O)OCC1O.CF.CO
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92
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CCC1CC2CC=CCC(=CCC(C)N2)C=NC(=O)OCC1O.CF.CO
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92
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CCC1CC2CC=CCC(=CCC(C)N2)C=NC(=O)OCC1O.CF.CO
|
92
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CCC1CC2CC=CCC(=CCC(C)N2)C=NC(=O)OCC1O.CF.CO
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92
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CCC1CC2CC=CCC(=CCC(C)N2)C=NC(=O)OCC1O.CF.CO
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92
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CCC1CC2CC=CCC(=CCC(C)N2)C=NC(=O)OCC1O.CF.CO
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92
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CCC1CC2CC=CCC(=CCC(C)N2)C=NC(=O)OCC1O.CF.CO
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92
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CCC1CC2CC=CCC(=CCC(C)N2)C=NC(=O)OCC1O.CF.CO
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92
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CCC1CC2CC=CCC(=CCC(C)N2)C=NC(=O)OCC1O.CF.CO
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92
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CCC1CC2CC=CCC(=CCC(C)N2)C=NC(=O)OCC1O.CF.CO
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92
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CCC1CC2CC=CCC(=CCC(C)N2)C=NC(=O)OCC1O.CF.CO
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92
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CCC1CC2CC=CCC(=CCC(C)N2)C=NC(=O)OCC1O.CF.CO
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93
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CCN(C)C1C2=NC3C=CC(N)PCC34=CC3(O)C=N4SC3N2C=CN1C
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CCN(C)C1C2=NC3C=CC(N)PCC34=CC3(O)C=N4SC3N2C=CN1C
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93
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CCN(C)C1C2=NC3C=CC(N)PCC34=CC3(O)C=N4SC3N2C=CN1C
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93
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CCN(C)C1C2=NC3C=CC(N)PCC34=CC3(O)C=N4SC3N2C=CN1C
|
93
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CCN(C)C1C2=NC3C=CC(N)PCC34=CC3(O)C=N4SC3N2C=CN1C
|
93
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CCN(C)C1C2=NC3C=CC(N)PCC34=CC3(O)C=N4SC3N2C=CN1C
|
93
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|
CCN(C)C1C2=NC3C=CC(N)PCC34=CC3(O)C=N4SC3N2C=CN1C
|
93
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|
CCN(C)C1C2=NC3C=CC(N)PCC34=CC3(O)C=N4SC3N2C=CN1C
|
93
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|
CCN(C)C1C2=NC3C=CC(N)PCC34=CC3(O)C=N4SC3N2C=CN1C
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93
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CCN(C)C1C2=NC3C=CC(N)PCC34=CC3(O)C=N4SC3N2C=CN1C
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93
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CCN(C)C1C2=NC3C=CC(N)PCC34=CC3(O)C=N4SC3N2C=CN1C
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93
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|
CCN(C)C1C2=NC3C=CC(N)PCC34=CC3(O)C=N4SC3N2C=CN1C
|
93
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|
CCN(C)C1C2=NC3C=CC(N)PCC34=CC3(O)C=N4SC3N2C=CN1C
|
93
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|
CCN(C)C1C2=NC3C=CC(N)PCC34=CC3(O)C=N4SC3N2C=CN1C
|
93
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|
CCN(C)C1C2=NC3C=CC(N)PCC34=CC3(O)C=N4SC3N2C=CN1C
|
93
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|
CCN(C)C1C2=NC3C=CC(N)PCC34=CC3(O)C=N4SC3N2C=CN1C
|
93
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|
CCN(C)C1C2=NC3C=CC(N)PCC34=CC3(O)C=N4SC3N2C=CN1C
|
93
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|
CCN(C)C1C2=NC3C=CC(N)PCC34=CC3(O)C=N4SC3N2C=CN1C
|
93
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CCN(C)C1C2=NC3C=CC(N)PCC34=CC3(O)C=N4SC3N2C=CN1C
|
93
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CCN(C)C1C2=NC3C=CC(N)PCC34=CC3(O)C=N4SC3N2C=CN1C
|
93
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CCN(C)C1C2=NC3C=CC(N)PCC34=CC3(O)C=N4SC3N2C=CN1C
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94
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CCCC(C)C=C[SH]1(=O)CCOCC=C2CC(=CCN2Cl)CC1=O
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94
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CCCC(C)C=C[SH]1(=O)CCOCC=C2CC(=CCN2Cl)CC1=O
|
94
| 2
|
CCCC(C)C=C[SH]1(=O)CCOCC=C2CC(=CCN2Cl)CC1=O
|
94
| 3
|
CCCC(C)C=C[SH]1(=O)CCOCC=C2CC(=CCN2Cl)CC1=O
|
94
| 4
|
CCCC(C)C=C[SH]1(=O)CCOCC=C2CC(=CCN2Cl)CC1=O
|
94
| 5
|
CCCC(C)C=C[SH]1(=O)CCOCC=C2CC(=CCN2Cl)CC1=O
|
94
| 6
|
CCCC(C)C=C[SH]1(=O)CCOCC=C2CC(=CCN2Cl)CC1=O
|
94
| 7
|
CCCC(C)C=C[SH]1(=O)CCOCC=C2CC(=CCN2Cl)CC1=O
|
94
| 8
|
CCCC(C)C=C[SH]1(=O)CCOCC=C2CC(=CCN2Cl)CC1=O
|
94
| 9
|
CCCC(C)C=C[SH]1(=O)CCOCC=C2CC(=CCN2Cl)CC1=O
|
94
| 10
|
CCCC(C)C=C[SH]1(=O)CCOCC=C2CC(=CCN2Cl)CC1=O
|
94
| 11
|
CCCC(C)C=C[SH]1(=O)CCOCC=C2CC(=CCN2Cl)CC1=O
|
94
| 12
|
CCCC(C)C=C[SH]1(=O)CCOCC=C2CC(=CCN2Cl)CC1=O
|
94
| 13
|
CCCC(C)C=C[SH]1(=O)CCOCC=C2CC(=CCN2Cl)CC1=O
|
94
| 14
|
CCCC(C)C=C[SH]1(=O)CCOCC=C2CC(=CCN2Cl)CC1=O
|
94
| 15
|
CCCC(C)C=C[SH]1(=O)CCOCC=C2CC(=CCN2Cl)CC1=O
|
94
| 16
|
CCCC(C)C=C[SH]1(=O)CCOCC=C2CC(=CCN2Cl)CC1=O
|
94
| 17
|
CCCC(C)C=C[SH]1(=O)CCOCC=C2CC(=CCN2Cl)CC1=O
|
94
| 18
|
CCCC(C)C=C[SH]1(=O)CCOCC=C2CC(=CCN2Cl)CC1=O
|
94
| 19
|
CCCC(C)C=C[SH]1(=O)CCOCC=C2CC(=CCN2Cl)CC1=O
|
94
| 20
|
CCCC(C)C=C[SH]1(=O)CCOCC=C2CC(=CCN2Cl)CC1=O
|
95
| 0
|
CC.CCCNC(=O)C(C)C1=CCOC=C1.CF.NC(=O)NC(O)NPO
|
95
| 1
|
CC.CCCNC(=O)C(C)C1=CCOC=C1.CF.NC(=O)NC(O)NPO
|
95
| 2
|
CC.CCCNC(=O)C(C)C1=CCOC=C1.CF.NC(=O)NC(O)NPO
|
95
| 3
|
CC.CCCNC(=O)C(C)C1=CCOC=C1.CF.NC(=O)NC(O)NPO
|
95
| 4
|
CC.CCCNC(=O)C(C)C1=CCOC=C1.CF.NC(=O)NC(O)NPO
|
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