data_idx
int64 0
99
| step_idx
int64 0
20
| smiles
stringlengths 2
4.97k
|
|---|---|---|
38
| 2
|
COc1ccc(O)c(C=NCc2ccccn2)c1
|
38
| 3
|
COc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)CC(c1ccccc1)O2
|
38
| 4
|
COc1c(O)c(CC=C(C)C)c2occc(=O)c2c1O
|
38
| 5
|
COc1c(O)c(CC=C(C)C)c2occ(-c3ccccc3)c(=O)c2c1O
|
38
| 6
|
COc1c(O)c(CC=C(C)C)c2oc(-c3ccccc3)cc(=O)c2c1O
|
38
| 7
|
COc1c(O)c(CC=C(C)C)c2oc(-c3ccccc3)cc(=O)c2c1O
|
38
| 8
|
COc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)CC(c1ccccc1)O2
|
38
| 9
|
COc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)CC(c1ccccc1)O2
|
38
| 10
|
COc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)CC(c1ccccc1)O2
|
38
| 11
|
COc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)CC(c1ccccc1)O2
|
38
| 12
|
COc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)CC(c1ccccc1)O2
|
38
| 13
|
COc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)CC(c1ccccc1O)O2
|
38
| 14
|
COc1c(C)c(O)c(C(=O)CNc2cccc3ccccc23)c(O)c1C
|
38
| 15
|
COc1c(C)c(O)c(C(=O)CNc2cccc3ccccc23)c(O)c1CC=C(C)C
|
38
| 16
|
COc1c(C)c(O)c(C(=O)CNc2cccc3ccccc23)c(O)c1CC=C(C)C
|
38
| 17
|
COc1c(C)c(O)c(C(=O)CNc2cccc3ccccc23)c(O)c1CC=C(C)C
|
38
| 18
|
COc1c(C)c(O)c(C(=O)CNc2cccc3ccccc23)c(O)c1CC=C(C)C
|
38
| 19
|
COc1c(C)c(O)c(C(=O)CNc2cc(S(=O)(=O)O)cc3ccccc23)c(O)c1C
|
38
| 20
|
COCC(=O)Nc1cc(C)c(Oc2ccccc2C(=O)NCCO)cn1
|
39
| 0
|
Fc1ccc(C=C(c2ccccc2)c2ccccc2)cc1
|
39
| 1
|
Fc1ccc(C=C(c2ccccc2)c2ccccc2)cc1
|
39
| 2
|
Fc1ccc(C=C(c2ccccc2)c2ccccc2)cc1
|
39
| 3
|
Fc1ccc(C=C(c2ccccc2)c2ccccc2)cc1
|
39
| 4
|
Fc1ccc(C=C(c2ccccc2)c2ccccc2)cc1
|
39
| 5
|
Fc1ccc(C=C(c2ccccc2)c2ccccc2)cc1
|
39
| 6
|
Fc1ccc(CN(Cc2ccccc2)C2CC2)cc1
|
39
| 7
|
C=CCNC1(c2ccc(OC)cc2)CC1
|
39
| 8
|
C=CCNC1(c2ccc(OC)c(OC)c2)CCCC1
|
39
| 9
|
C=CCNC1(c2ccc(OC)c(OC)c2)CCCC1
|
39
| 10
|
C=CCNC1(c2ccc(OC)c(OC)c2)CCCC1
|
39
| 11
|
C=CCNC1(c2ccc(OC)c(OC)c2)CCCC1
|
39
| 12
|
C=CCNc1ccc(OC(C)C(=O)O)c(F)c1
|
39
| 13
|
C=CCNc1ccc(OC(C)C(=O)O)c(F)c1
|
39
| 14
|
C=CCNc1ccc(OC(C)C(=O)O)c(F)c1
|
39
| 15
|
C=CCNc1ccc(OC(C)C(=O)O)c(F)c1
|
39
| 16
|
C=CCNc1ccc(OC(C)C(=O)O)c(F)c1
|
39
| 17
|
C=CCNc1ccc(OC(C)C(=O)O)c(F)c1
|
39
| 18
|
C=CCNc1ccc(OC(C)C(=O)O)c(F)c1
|
39
| 19
|
C=CCNc1ccc(OC(C)C(=O)OC)c(F)c1
|
39
| 20
|
C=CCNc1ccc(OC(C)C(=O)OCC)c(F)c1
|
40
| 0
|
CCCN=C(S)NN=Cc1ccccc1
|
40
| 1
|
CCCN=C(S)NN=Cc1ccccc1
|
40
| 2
|
CCCN=C(S)NN=Cc1ccccc1
|
40
| 3
|
CCCN=C(S)NN=Cc1ccccc1
|
40
| 4
|
CCCN=C(S)NN=Cc1ccccc1
|
40
| 5
|
CCCN=C(S)NN=Cc1ccccc1
|
40
| 6
|
CCCN(Cc1ccccc1)N=Cc1ccc(O)cc1
|
40
| 7
|
CCCN(Cc1ccccc1)N=Cc1ccc(O)cc1
|
40
| 8
|
CCCN(Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1
|
40
| 9
|
CCCN(Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1
|
40
| 10
|
CCCNC(=O)c1ccc(Sc2cccc3ccccc23)cc1
|
40
| 11
|
CCCCn1c(=O)[nH]c2ccccc2c1=Nc1ccc(OC)cc1
|
40
| 12
|
CCCCn1c(=O)[nH]c2ccccc2c1=Nc1ccc(OC)cc1
|
40
| 13
|
CCCCn1c(=O)[nH]c2ccccc2c1=Nc1ccc(OC)cc1
|
40
| 14
|
CCCCn1c(=O)[nH]c2ccccc2c1=Nc1ccc(OC)cc1
|
40
| 15
|
CCCCN(Cc1ccccc1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
|
40
| 16
|
CCCCN(Cc1ccccc1)S(=O)(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2)cc1
|
40
| 17
|
CCCCN(Cc1ccccc1)S(=O)(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2)cc1
|
40
| 18
|
CCCCN(Cc1ccccc1)S(=O)(=O)c1ccc(OC)c(S(=O)(=O)N(C)c2ccccc2)c1
|
40
| 19
|
CCCCN(Cc1ccccc1)S(=O)(=O)c1ccc(OC)c(S(=O)(=O)N(C)c2ccccc2)c1
|
40
| 20
|
CCCCN(Cc1ccccc1)C(=O)NN=Cc1ccc(O)c(O)c1
|
41
| 0
|
Cc1cc(C(=O)CC(CC(=O)O)c2ccccc2)oc1CC(C)C
|
41
| 1
|
Cc1onc(C(=O)O)c1CCC(=O)NCC(C)C
|
41
| 2
|
Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)CCC(=O)O
|
41
| 3
|
Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)CCC(=O)O
|
41
| 4
|
Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)CCC(=O)C(C)(C)C
|
41
| 5
|
Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)CCC(=O)C(C)(C)C
|
41
| 6
|
Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCC(C)C
|
41
| 7
|
Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCCC(=O)O
|
41
| 8
|
Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCCC(=O)O
|
41
| 9
|
Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCCC(=O)O
|
41
| 10
|
Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCCC(=O)O
|
41
| 11
|
Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCCC(=O)O
|
41
| 12
|
Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NCCCC(=O)O
|
41
| 13
|
CC(=O)OC1CC2C(C)(C)CCCC2(C)C(O)(CCC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O)C1C
|
41
| 14
|
CC(=O)OC1CC2C(C)(C)CCCC2(C)C(O)(CCC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O)C1C
|
41
| 15
|
CC(=O)OC1CC2C(C)(C)CCCC2(C)C(O)(CCC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O)C1C
|
41
| 16
|
CC(=O)OC1CC2C(C)(C)CCCC2(C)C(O)(CCC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC(C)C)C1C
|
41
| 17
|
CC(=O)OC1CC2C(C)(C)CCCC2(C)C(O)(CCC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC(C)C)C1C
|
41
| 18
|
CC(=O)OC1CC2C(C)(C)CCCC2(C)C(O)(CCC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC(C)C)C1C
|
41
| 19
|
CC(=O)OC1CC2C(C)(C)CCCC2(C)C(O)(CCC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC(C)C(=O)O)C1C
|
41
| 20
|
CC(=O)OC1CC2C(C)(C)CCCC2(C)C(O)(CCC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC(C)C(=O)O)C1C
|
42
| 0
|
CN1CCN(Cc2cccnc2)CC1
|
42
| 1
|
O=[N+]([O-])NN=Cc1cccnc1
|
42
| 2
|
O=[N+]([O-])N=C(NCc1cccnc1)N1CCOCC1
|
42
| 3
|
O=[N+]([O-])N=C(NCc1cccnc1)N1CCOCC1
|
42
| 4
|
O=[N+]([O-])N=C(NCc1cccnc1)N1CCOCC1
|
42
| 5
|
O=[N+]([O-])N=C(NCc1cccnc1)N1CCOCC1
|
42
| 6
|
O=[N+]([O-])NC(c1ccc(Cl)cc1)c1cccnc1
|
42
| 7
|
O=[N+]([O-])c1ccc(NCc2ccc(Cl)cc2)nc1
|
42
| 8
|
O=[N+]([O-])c1cccnc1NCc1ccc(Cl)cc1
|
42
| 9
|
O=[N+]([O-])c1cccnc1NCc1ccc(Cl)cc1
|
42
| 10
|
O=[N+]([O-])c1cccnc1NCc1ccc(Cl)cc1
|
42
| 11
|
O=[N+]([O-])c1cccnc1NCc1ccc(Cl)cc1
|
42
| 12
|
O=C(NN=Cc1ccc(O)nc1)c1ccc(Cl)cc1
|
42
| 13
|
O=C(NN=Cc1ccc(O)nc1)c1ccc(Cl)cc1
|
42
| 14
|
O=C(NN=Cc1ccc(Cl)o1)c1ccc(Cl)cc1
|
42
| 15
|
O=C(NN=Cc1ccc(Cl)o1)c1ccc(Cl)cc1
|
42
| 16
|
O=C(NNC(=S)Nc1ccc(Cl)cc1)c1ccc(O)nc1
|
42
| 17
|
O=C(NNC(=S)Nc1ccc(Cl)c(Cl)c1)c1ccncc1
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.