data_idx
int64 0
99
| step_idx
int64 0
20
| smiles
stringlengths 2
4.97k
|
|---|---|---|
42
| 18
|
O=C(NNC(=S)Nc1ccc(Cl)c(Cl)c1)c1ccncc1
|
42
| 19
|
O=C(NNC(=S)Nc1ccc(Cl)c(Cl)c1)c1ccncc1
|
42
| 20
|
O=C(NNC(=S)Nc1ccc(Cl)c(Cl)c1)c1ccncc1
|
43
| 0
|
O=C(Nc1ccccc1)c1cccnc1
|
43
| 1
|
O=C(Nc1ccccc1)c1cccnc1
|
43
| 2
|
O=C(Nc1ccccc1)c1cccnc1
|
43
| 3
|
O=C(Nc1ccccc1)c1nnc[nH]1
|
43
| 4
|
O=C(Nc1ccccc1)c1nnc[nH]1
|
43
| 5
|
O=C(Nc1ccccc1)c1nnc[nH]1
|
43
| 6
|
O=C(Nc1ccccc1)c1nnc[nH]1
|
43
| 7
|
O=C(Nc1ccccc1)c1nnc[nH]1
|
43
| 8
|
O=C(Nc1ccccc1)c1nnc[nH]1
|
43
| 9
|
O=C(Nc1ccccc1)c1nnc[nH]1
|
43
| 10
|
O=C(Nc1ccccc1)c1nnc[nH]1
|
43
| 11
|
O=C(Nc1ccccc1)c1nnc[nH]1
|
43
| 12
|
O=C(Nc1ccccc1)N(Cc1cccnc1)c1ccccc1
|
43
| 13
|
O=C(Nc1ccccc1)N(Cc1cccnc1)c1ccccc1
|
43
| 14
|
O=C(Nc1ccccc1)N(Cc1cccnc1)c1ccccc1
|
43
| 15
|
O=C(Nc1ccccc1)N(Cc1cccnc1)c1ccccc1
|
43
| 16
|
O=C(Nc1ccccc1)N(Cc1cccnc1)c1ccccc1
|
43
| 17
|
O=C(NCc1ccccc1)N(c1ccccc1)C1CCNCC1
|
43
| 18
|
O=C(NCc1ccccc1)N(c1ccccc1)C1CCNCC1
|
43
| 19
|
O=C(NCc1ccccc1)N(c1ccccc1)C1CCNCC1
|
43
| 20
|
O=C(NCc1ccccc1)N(C1CCNCC1)S(=O)(=O)c1ccccc1
|
44
| 0
|
O=C(NCCc1ccccc1)c1ccccc1
|
44
| 1
|
O=C(NCCc1ccccc1)c1ccccc1
|
44
| 2
|
O=C(NCCc1ccccc1)c1ccccc1
|
44
| 3
|
O=C(NCCc1ccccc1)c1ccccc1
|
44
| 4
|
O=C(NCCc1ccccc1)c1ccccc1
|
44
| 5
|
O=C(NCCc1ccccc1)c1ccccc1
|
44
| 6
|
O=C(NCCc1ccccc1)c1ccccc1
|
44
| 7
|
O=C(NCCc1ccccc1)c1ccccc1
|
44
| 8
|
O=C(NCCc1ccccc1)c1ccccc1
|
44
| 9
|
O=C(NCCc1ccccc1)c1ccccc1
|
44
| 10
|
O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
|
44
| 11
|
O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
|
44
| 12
|
O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
|
44
| 13
|
O=C(NCCc1ccccc1)c1ccccc1[N+](=O)[O-]
|
44
| 14
|
O=C(NCCc1ccccc1)c1ccccc1S(=O)(=O)c1ccccc1
|
44
| 15
|
O=C(NCCc1ccccc1)c1ccccc1S(=O)(=O)c1ccccc1
|
44
| 16
|
O=C(NCCc1ccccc1)C(=O)c1ccccc1O
|
44
| 17
|
O=C(NCCCc1ccccc1)Oc1ccccc1[N+](=O)[O-]
|
44
| 18
|
O=C(NCCCc1ccccc1)Oc1ccccc1[N+](=O)[O-]
|
44
| 19
|
O=C(NCCCc1ccccc1)Oc1ccccc1[N+](=O)[O-]
|
44
| 20
|
O=C(NCCCc1ccccc1)Oc1ccccc1[N+](=O)[O-]
|
45
| 0
|
CC(C)=CCCC(C)=CCN1C(=O)OCC1CN1CCCCC1
|
45
| 1
|
CC(C)=CCCC(C)=CCN1C(=O)OCC1CN1CCCCC1
|
45
| 2
|
CC(C)=CCCC(C)=CCN1CCC(NC(=O)C2CCCCC2)CC1
|
45
| 3
|
CC(C)=CCCC(C)=CCN1CCC(NC(=O)C=Cc2ccccc2)CC1
|
45
| 4
|
CC(C)=CCCC(C)=CCN1CCC(NC(=O)C=Cc2ccccc2)CC1
|
45
| 5
|
CC(C)=CCCC(C)=CCN1CCC(NC(=O)C=Cc2ccccc2)CC1
|
45
| 6
|
CC(C)=CCCC(C)=CCN1CCC(NC(=O)C=Cc2ccccc2)CC1
|
45
| 7
|
CC(C)=CCCC(C)=CCNC1CCC(NC(=O)CC(C)C)CC1
|
45
| 8
|
CC(C)=CCCC(C)=CCNC1CCC(NC(=O)CC(C)(C)C)CC1
|
45
| 9
|
CC(C)=CCCC(C)=CCNC1CCC(NC(=O)CCC(N)C(=O)O)CC1
|
45
| 10
|
CC(C)=CCCC(C)=CCNC1C(O)C(N)CC(N(CC=C(C)C)Cc2ccccc2)C1O
|
45
| 11
|
CC(C)=CCCC(C)=CCNC1C(O)C(N)CC(N(CC=C(C)C)Cc2ccccc2)C1O
|
45
| 12
|
CC(C)=CCCC(C)=CCNC1C(O)C(N)CC(N(CC=C(C)C)CCC(C)C)C1O
|
45
| 13
|
CC(C)CC(N)C(=O)NC1CCC(CCNC(=O)C(Cc2ccccc2O)NC(=O)Cc2ccccc2)CC1
|
45
| 14
|
CC(C)CC(N)C(=O)NC1CCC(CCNC(=O)C(Cc2ccccc2O)NC(=O)Cc2ccccc2)CC1
|
45
| 15
|
CC(C)CC(N)C(=O)NC1CCC(CCNC(=O)C(Cc2ccccc2O)NC(=O)Cc2ccc(O)c(O)c2)CC1
|
45
| 16
|
C=C(C)COc1ccccc1C(=O)NCCNC(=O)c1c(C(C)C)noc1C(F)(F)F
|
45
| 17
|
C=C(C)COc1ccccc1C(=O)NCCNC(=O)c1cn(CCCCCCCC)nc1C(C)(C)C
|
45
| 18
|
C=C(C)COc1ccccc1C(=O)NCCNC(=O)c1cn(CCCCCCCC)nc1-c1cccc(OC)c1
|
45
| 19
|
C=C(C)COc1ccccc1C(=O)NCCNC(=O)c1cn(CCCCCCCCCC)nc1C(C)(C)C
|
45
| 20
|
C=C(C)COc1cc(C)c(CNC(=O)CNC(=O)c2cn(-c3ccccc3)nc2C(F)(F)F)cc1CCC(=O)O
|
46
| 0
|
Cc1cc(C(=O)NNC(=O)c2ccccc2)no1
|
46
| 1
|
Cc1cc(C(=O)NNC(=O)c2ccc(F)cc2)no1
|
46
| 2
|
Cc1cc(C(=O)NCc2ccc(F)cc2)no1
|
46
| 3
|
Cc1cc(C(=O)NCc2ccc(F)cc2)no1
|
46
| 4
|
Cc1cc(C(=O)NCc2ccc(F)cc2)no1
|
46
| 5
|
Cc1cc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)no1
|
46
| 6
|
Cc1cc(CC(=O)Nc2ccc(F)cc2)no1
|
46
| 7
|
Cc1cc(CC(=O)Nc2ccc(S(N)(=O)=O)cc2)no1
|
46
| 8
|
CCC(=O)C(c1ccc(OC)cc1)N1CCN(Cc2ccccc2)CC1
|
46
| 9
|
CCC(=O)C(c1ccc(OC)cc1)N1CCN(C(=O)c2ccc(F)cc2)CC1
|
46
| 10
|
CCC(=O)C(c1ccc(OC)cc1)N1CCN(C(=O)c2ccc(F)cc2)CC1
|
46
| 11
|
CCC(=O)c1ccc(OCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1
|
46
| 12
|
CCC(=O)c1ccc(OCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1
|
46
| 13
|
CCC(=O)c1ccc(OCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1
|
46
| 14
|
CCC(C(=O)O)c1ccc(NC(=O)C2CCN(c3ccc(F)cc3)CC2)cc1
|
46
| 15
|
CCC(C(=O)O)c1ccc(NC(=O)C2CCN(c3ccc(F)cc3)CC2)cc1
|
46
| 16
|
CCC(C(=O)O)c1ccc(NC(=O)C2CCN(c3ccc(F)cc3)CC2)cc1
|
46
| 17
|
CCC(CC)C(=O)N1CCC(O)(c2ccc(NS(C)(=O)=O)cc2)CC1
|
46
| 18
|
CCC(CC)C(=O)N1CCC(O)(c2ccc(Oc3ccc(F)cc3)cc2)CC1
|
46
| 19
|
CCC(CC)C(=O)N1CCC(O)(c2ccc(Oc3ccc(F)cc3)cc2)CC1
|
46
| 20
|
CCC(CC)C(=O)N1CCC(O)(CN2CCN(c3ccc(F)cc3)CC2)CC1
|
47
| 0
|
NC(CC(=O)Cc1ccccc1)C(=O)O
|
47
| 1
|
NC(CC(=O)Cc1ccccc1)C(=O)O
|
47
| 2
|
NC(CC(=O)Cc1ccccc1)=NN=Cc1ccccn1
|
47
| 3
|
NC(CC(=O)O)C(=O)CCc1ccccc1F
|
47
| 4
|
NC(CC(=O)O)C(=O)CCc1ccccc1F
|
47
| 5
|
NC(CC(=O)O)C(=O)CCc1ccccc1F
|
47
| 6
|
NC(CC(=O)O)C(=O)CCc1ccccc1F
|
47
| 7
|
NC(CC(=O)O)C(=O)CCc1ccccc1F
|
47
| 8
|
CN(CCCC(C)(C)C)C(=O)c1c(S(C)(=O)=O)cc(Cl)c(Cl)c1Cl
|
47
| 9
|
CN(CCCC(C)(C)C)C(=O)c1c(Cl)cc(C(F)(F)F)cc1S(C)(=O)=O
|
47
| 10
|
CN(CCCC(C)(C)C)C(=O)c1c(Cl)cc(C(F)(F)F)cc1S(C)(=O)=O
|
47
| 11
|
CN(CCCC(C)(C)C)C(=O)c1ccccc1C(F)(F)F
|
47
| 12
|
CN(CCCC(C)(C)C)C(=O)c1ccccc1C(F)(F)F
|
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