data_idx
int64 0
99
| step_idx
int64 0
20
| smiles
stringlengths 2
4.97k
|
|---|---|---|
95
| 5
|
CC.CCCNC(=O)C(C)C1=CCOC=C1.CF.NC(=O)NC(O)NPO
|
95
| 6
|
CC.CCCNC(=O)C(C)C1=CCOC=C1.CF.NC(=O)NC(O)NPO
|
95
| 7
|
CC.CCCNC(=O)C(C)C1=CCOC=C1.CF.NC(=O)NC(O)NPO
|
95
| 8
|
CC.CCCNC(=O)C(C)C1=CCOC=C1.CF.NC(=O)NC(O)NPO
|
95
| 9
|
CC.CCCNC(=O)C(C)C1=CCOC=C1.CF.NC(=O)NC(O)NPO
|
95
| 10
|
CC.CCCNC(=O)C(C)C1=CCOC=C1.CF.NC(=O)NC(O)NPO
|
95
| 11
|
CC.CCCNC(=O)C(C)C1=CCOC=C1.CF.NC(=O)NC(O)NPO
|
95
| 12
|
CC.CCCNC(=O)C(C)C1=CCOC=C1.CF.NC(=O)NC(O)NPO
|
95
| 13
|
CC.CCCNC(=O)C(C)C1=CCOC=C1.CF.NC(=O)NC(O)NPO
|
95
| 14
|
CC.CCCNC(=O)C(C)C1=CCOC=C1.CF.NC(=O)NC(O)NPO
|
95
| 15
|
CC.CCCNC(=O)C(C)C1=CCOC=C1.CF.NC(=O)NC(O)NPO
|
95
| 16
|
CC.CCCNC(=O)C(C)C1=CCOC=C1.CF.NC(=O)NC(O)NPO
|
95
| 17
|
CC.CCCNC(=O)C(C)C1=CCOC=C1.CF.NC(=O)NC(O)NPO
|
95
| 18
|
CC.CCCNC(=O)C(C)C1=CCOC=C1.CF.NC(=O)NC(O)NPO
|
95
| 19
|
CC.CCCNC(=O)C(C)C1=CCOC=C1.CF.NC(=O)NC(O)NPO
|
95
| 20
|
CC.CCCNC(=O)C(C)C1=CCOC=C1.CF.NC(=O)NC(O)NPO
|
96
| 0
|
CC[O+](O)CC1=CCC(C)C=C1COC(C)CC=CS(C)(=O)=O
|
96
| 1
|
CC[O+](O)CC1=CCC(C)C=C1COC(C)CC=CS(C)(=O)=O
|
96
| 2
|
CC[O+](O)CC1=CCC(C)C=C1COC(C)CC=CS(C)(=O)=O
|
96
| 3
|
CC[O+](O)CC1=CCC(C)C=C1COC(C)CC=CS(C)(=O)=O
|
96
| 4
|
CC[O+](O)CC1=CCC(C)C=C1COC(C)CC=CS(C)(=O)=O
|
96
| 5
|
CC[O+](O)CC1=CCC(C)C=C1COC(C)CC=CS(C)(=O)=O
|
96
| 6
|
CC[O+](O)CC1=CCC(C)C=C1COC(C)CC=CS(C)(=O)=O
|
96
| 7
|
CC[O+](O)CC1=CCC(C)C=C1COC(C)CC=CS(C)(=O)=O
|
96
| 8
|
CC[O+](O)CC1=CCC(C)C=C1COC(C)CC=CS(C)(=O)=O
|
96
| 9
|
CC[O+](O)CC1=CCC(C)C=C1NOC(C)CC=CS(C)(=O)=O
|
96
| 10
|
CC[O+](O)CC1=CCC(C)C=C1NOC(C)CC=CS(C)(=O)=O
|
96
| 11
|
CC[O+](O)CC1=CCC(C)C=C1NOC(C)CC=CS(C)(=O)=O
|
96
| 12
|
CC[O+](O)CC1=CCC(C)C=C1NOC(C)CC=CS(C)(=O)=O
|
96
| 13
|
CC[O+](O)CC1=CCC(C)C=C1NOC(C)CC=CS(C)(=O)=O
|
96
| 14
|
CC[O+](O)CC1=CCC(C)C=C1NOC(C)CC=CS(C)(=O)=O
|
96
| 15
|
CC[O+](O)CC1=CCC(C)C=C1NOC(C)CC=CS(C)(=O)=O
|
96
| 16
|
CC[O+](O)CC1=CCC(C)C=C1NOC(C)CC=CS(C)(=O)=O
|
96
| 17
|
CC[O+](O)CC1=CCC(C)C=C1NOC(C)CC=CS(C)(=O)=O
|
96
| 18
|
CC[O+](O)CC1=CCC(C)C=C1NOC(C)CC=CS(C)(=O)=O
|
96
| 19
|
CC[O+](O)CC1=CCC(C)C=C1NOC(C)CC=CS(C)(=O)=O
|
96
| 20
|
CC[O+](O)CC1=CCC(C)C=C1NOC(C)CC=CS(C)(=O)=O
|
97
| 0
|
CC=NN1=C(C(S)=CC=O)CC=C23CC(C)CC2NCC(C)N(C)COC13=O
|
97
| 1
|
CC=NN1=C(C(S)=CC=O)CC=C23CC(C)CC2NCC(C)N(C)COC13=O
|
97
| 2
|
CC=NN1=C(C(S)=CC=O)CC=C23CC(C)CC2NCC(C)N(C)COC13=O
|
97
| 3
|
CC=NN1=C(C(S)=CC=O)CC=C23CC(C)CC2NCC(C)N(C)COC13=O
|
97
| 4
|
CC=NN1=C(C(S)=CC=O)CC=C23CC(C)CC2NCC(C)N(C)COC13=O
|
97
| 5
|
CC=NN1=C(C(S)=CC=O)CC=C23CC(C)CC2NCC(C)N(C)COC13=O
|
97
| 6
|
CC=NN1=C(C(S)=CC=O)CC=C23CC(C)CC2NCC(C)N(C)COC13=O
|
97
| 7
|
CC=NN1=C(C(S)=CC=O)CC=C23CC(C)CC2NCC(C)N(C)COC13=O
|
97
| 8
|
CC=NN1=C(C(S)=CC=O)CC=C23CC(C)CC2NCC(C)N(C)COC13=O
|
97
| 9
|
CC=NN1=C(C(S)=CC=O)CC=C23CC(C)CC2NCC(C)N(C)COC13=O
|
97
| 10
|
CC=NN1=C(C(S)=CC=O)CC=C23CC(C)CC2NCC(C)N(C)COC13=O
|
97
| 11
|
CC=NN1=C(C(S)=CC=O)CC=C23CC(C)CC2NCC(C)N(C)COC13=O
|
97
| 12
|
CC=NN1=C(C(S)=CC=O)CC=C23CC(C)CC2NCC(C)N(C)COC13=O
|
97
| 13
|
CC=NN1=C(C(S)=CC=O)CC=C23CC(C)CC2NCC(C)N(C)COC13=O
|
97
| 14
|
CC=NN1=C(C(S)=CC=O)CC=C23CC(C)CC2NCC(C)N(C)COC13=O
|
97
| 15
|
CC=NN1=C(C(S)=CC=O)CC=C23CC(C)CC2NCC(C)N(C)COC13=O
|
97
| 16
|
CC=NN1=C(C(S)=CC=O)CC=C23CC(C)CC2NCC(C)N(C)COC13=O
|
97
| 17
|
CC=NN1=C(C(S)=CC=O)CC=C23CC(C)CC2NCC(C)N(C)COC13=O
|
97
| 18
|
CC=NN1=C(C(S)=CC=O)CC=C23CC(C)CC2NCC(C)N(C)COC13=O
|
97
| 19
|
CC=NN1=C(C(S)=CC=O)CC=C23CC(C)CC2NCC(C)N(C)COC13=O
|
97
| 20
|
CC=NN1=C(C(S)=CC=O)CC=C23CC(C)CC2NCC(C)N(C)COC13=O
|
98
| 0
|
CCC1(C=CCN=NCC2=NC(CC=CC(C)C)NCC2=O)=COC[IH2]1C
|
98
| 1
|
CCC1(C=CCN=NCC2=NC(CC=CC(C)C)NCC2=O)=COC[IH2]1C
|
98
| 2
|
CCC1(C=CCN=NCC2=NC(CC=CC(C)C)NCC2=O)=COC[IH2]1C
|
98
| 3
|
CCC1(C=CCN=NCC2=NC(CC=CC(C)C)NCC2=O)=COC[IH2]1C
|
98
| 4
|
CCC1(C=CCN=NCC2=NC(CC=CC(C)C)NCC2=O)=COC[IH2]1C
|
98
| 5
|
CCC1(C=CCN=NCC2=NC(CC=CC(C)C)NCC2=O)=COC[IH2]1C
|
98
| 6
|
CCC1(C=CCN=NCC2=NC(CC=CC(C)C)NCC2=O)=COC[IH2]1C
|
98
| 7
|
CCC1(C=CCN=NCC2=NC(CC=CC(C)C)NCC2=O)=COC[IH2]1C
|
98
| 8
|
CCC1(C=CCN=NCC2=NC(CC=CC(C)C)NCC2=O)=COC[IH2]1C
|
98
| 9
|
CCC1(C=CCN=NCC2=NC(CC=CC(C)C)NCC2=O)=COC[IH2]1C
|
98
| 10
|
CCC1(C=CCN=NCC2=NC(CC=CC(C)C)NCC2=O)=COC[IH2]1C
|
98
| 11
|
CCC1(C=CCN=NCC2=NC(CC=CC(C)C)NCC2=O)=COC[IH2]1C
|
98
| 12
|
CCC1(C=CCN=NCC2=NC(CC=CC(C)C)NCC2=O)=COC[IH2]1C
|
98
| 13
|
CCC1(C=CCN=NCC2=NC(CC=CC(C)C)NCC2=O)=COC[IH2]1C
|
98
| 14
|
CCC1(C=CCN=NCC2=NC(CC=CC(C)C)NCC2=O)=COC[IH2]1C
|
98
| 15
|
CCC1(C=CCN=NCC2=NC(CC=CC(C)C)NCC2=O)=COC[IH2]1C
|
98
| 16
|
CCC1(C=CCN=NCC2=NC(CC=CC(C)C)NCC2=O)=COC[IH2]1C
|
98
| 17
|
CCC1(C=CCN=NCC2=NC(CC=CC(C)C)NCC2=O)=COC[IH2]1C
|
98
| 18
|
CCC1(C=CCN=NCC2=NC(CC=CC(C)C)NCC2=O)=COC[IH2]1C
|
98
| 19
|
CCC1(C=CCN=NCC2=NC(CC=CC(C)C)NCC2=O)=COC[IH2]1C
|
98
| 20
|
CCC1(C=CCN=NCC2=NC(CC=CC(C)C)NCC2=O)=COC[IH2]1C
|
99
| 0
|
CC.CNN1CC(C)C(C)=C(F)NNCSNC1=CC(C)C
|
99
| 1
|
CC.CNN1CC(C)C(C)=C(F)NNCSNC1=CC(C)C
|
99
| 2
|
CC.CNN1CC(C)C(C)=C(F)NNCSNC1=CC(C)C
|
99
| 3
|
CC.CNN1CC(C)C(C)=C(F)NNCSNC1=CC(C)C
|
99
| 4
|
CC.CNN1CC(C)C(C)=C(F)NNCSNC1=CC(C)C
|
99
| 5
|
CC.CNN1CC(C)C(C)=C(F)NNCSNC1=CC(C)C
|
99
| 6
|
CC.CNN1CC(C)C(C)=C(F)NNCSNC1=CC(C)C
|
99
| 7
|
CC.CNN1CC(C)C(C)=C(F)NNCSNC1=CC(C)C
|
99
| 8
|
CC.CNN1CC(C)C(C)=C(F)NNCSNC1=CC(C)C
|
99
| 9
|
CC.CNN1CC(C)C(C)=C(F)NNCSNC1=CC(C)C
|
99
| 10
|
CC.CNN1CC(C)C(C)=C(F)NNCSNC1=CC(C)C
|
99
| 11
|
CC.CNN1CC(C)C(C)=C(F)NNCSNC1=CC(C)C
|
99
| 12
|
CC.CNN1CC(C)C(C)=C(F)NNCSNC1=CC(C)C
|
99
| 13
|
CC.CNN1CC(C)C(C)=C(F)NNCSNC1=CC(C)C
|
99
| 14
|
CC.CNN1CC(C)C(C)=C(F)NNCSNC1=CC(C)C
|
99
| 15
|
CC.CNN1CC(C)C(C)=C(F)NNCSNC1=CC(C)C
|
99
| 16
|
CC.CNN1CC(C)C(C)=C(F)NNCSNC1=CC(C)C
|
99
| 17
|
CC.CNN1CC(C)C(C)=C(F)NNCSNC1=CC(C)C
|
99
| 18
|
CC.CNN1CC(C)C(C)=C(F)NNCSNC1=CC(C)C
|
99
| 19
|
CC.CNN1CC(C)C(C)=C(F)NNCSNC1=CC(C)C
|
99
| 20
|
CC.CNN1CC(C)C(C)=C(F)NNCSNC1=CC(C)C
|
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