data_idx
int64 0
99
| step_idx
int64 0
20
| smiles
stringlengths 2
4.97k
|
|---|---|---|
9
| 11
|
Cc1nc(NC2=NC(O)CCN2)nc2ccc(C(=O)O)cc12
|
9
| 12
|
Cc1nc(NC2=NC(O)c3ccccc3N2)nc2ccccc12
|
9
| 13
|
Cc1nc(NC2=NC(O)c3ccccc3N2)nc2ccc(C(=O)N3CCCCC3)cc12
|
9
| 14
|
Cc1nc(Nc2nnnn2C2CCCCC2)nc2ccc(OCc3ccccc3)cc12
|
9
| 15
|
Cc1nc(Nc2nnnn2C2CCCCC2)nc2ccc(OCc3ccccc3)cc12
|
9
| 16
|
Cc1nc(Nc2nnnn2C2CCCCC2)nc2ccc(OCc3ccccc3)cc12
|
9
| 17
|
Cc1nc(Nc2nnnn2C2CCCCC2)nc2ccc(NC(=O)c3ccco3)cc12
|
9
| 18
|
CC(Cn1c(N(C)C)nc2ccccc21)NC(=O)c1cc2ccccc2o1
|
9
| 19
|
CC(Cn1c(N(C)C)nc2ccccc21)NC(=O)c1cc2ccccc2o1
|
9
| 20
|
CC(Cn1c(N(C)C)nc2ccccc21)NC(=O)c1cc2ccccc2o1
|
10
| 0
|
NC(CCCC(Cl)(Cl)Cl)C(=O)O
|
10
| 1
|
NC(CCCC(Cl)(Cl)Cl)C(=O)O
|
10
| 2
|
NC(CCCC(Cl)(Cl)Cl)C(=O)O
|
10
| 3
|
NC(CCCC(Cl)(Cl)Cl)C(=O)O
|
10
| 4
|
NC(CCCC(Cl)(Cl)Cl)C(=O)O
|
10
| 5
|
NC(CCCC(O)CCCl)C(=O)O
|
10
| 6
|
NC(CCCC(O)CCCl)C(=O)O
|
10
| 7
|
NC(CCCC(O)CCCl)C(=O)O
|
10
| 8
|
NC(CCCC(O)(C(F)(F)F)C(F)(F)F)Cc1ccccc1
|
10
| 9
|
NC(CCCC(O)(C(F)(F)F)C(F)(F)F)Cc1ccccc1
|
10
| 10
|
NC(CCCC(O)(C(F)(F)F)C(F)(F)F)Cc1ccccc1
|
10
| 11
|
NC(CCCC(O)(C(F)(F)F)C(F)(F)F)CC(=O)O
|
10
| 12
|
NC(CCCC(O)(C(F)(F)F)C(F)(F)F)CC(=O)O
|
10
| 13
|
NC(CCCC(O)(C(F)(F)F)C(F)(F)F)CC(=O)O
|
10
| 14
|
NC(CCCCC(O)(C(F)(F)F)C(F)(F)F)C(=O)O
|
10
| 15
|
CN(C)CCCCCC(O)C=CC(C)(C)C
|
10
| 16
|
CN(C)CCCCCC(O)(C=CC(C)(C)C)C(F)(F)F
|
10
| 17
|
CN(C)CCCCCC(O)C(C=Cc1ccccc1)CC(C)(C)C
|
10
| 18
|
CN(C)CCCCCC(O)C(C=CC(F)(F)F)Cc1ccccc1
|
10
| 19
|
CN(C)CCCCCC(O)C(C=CC(F)(F)F)Cc1ccc(Cl)cc1
|
10
| 20
|
CN(C)CCCCCC(O)C(C=CC(F)(F)F)Cc1ccc(Cl)cc1
|
11
| 0
|
COC(=O)C(c1ccccc1)c1ccccc1Cl
|
11
| 1
|
COC(=O)C(c1ccccc1)c1ccccc1Cl
|
11
| 2
|
COC(=O)C(c1ccccc1)c1ccccc1Cl
|
11
| 3
|
COC(=O)C(c1ccccc1)c1ccccc1Cl
|
11
| 4
|
COC(=O)C(c1ccccc1)c1ccccc1Cl
|
11
| 5
|
COC(=O)C(C(=O)Nc1ccccc1Cl)c1ccccc1
|
11
| 6
|
COC(=O)C(C(=O)Nc1ccccc1Cl)c1ccccc1
|
11
| 7
|
COC(=O)C(C=Cc1c(Cl)cccc1Cl)N1CCOCC1
|
11
| 8
|
CC(C)C(NC(=O)c1ccccc1Cl)C(=O)O
|
11
| 9
|
CC(C)C(NC(=O)c1ccccc1Cl)C(=O)O
|
11
| 10
|
CC(C)C(NC(=O)c1ccccc1Cl)C(=O)O
|
11
| 11
|
CC(C)C(NC(=O)c1ccccc1Cl)C(=O)O
|
11
| 12
|
CC(C)C(NC(=O)c1ccccc1Cl)C(=O)O
|
11
| 13
|
CC(C)C(NC(=O)c1ccccc1Cl)C(=O)O
|
11
| 14
|
CC(C)C(NC(=O)c1ccccc1Cl)C(=O)O
|
11
| 15
|
CC(C)C(NC(=O)c1ccccc1Cl)C(=O)Nc1ccccc1Br
|
11
| 16
|
CC(C)C(NC(=O)c1ccccc1Cl)C(=O)Nc1ccccc1Br
|
11
| 17
|
CC(C)C(C(=O)Nc1ccccc1Cl)N(C(=O)c1ccccc1Cl)c1ccccc1
|
11
| 18
|
CC(C)C(C(=O)Nc1ccccc1Cl)N(C(=O)c1ccc2c(c1)OCO2)c1ccccc1
|
11
| 19
|
CC(C)CC(NC(=O)c1ccccc1Cl)C(=O)Nc1cccc(Br)c1
|
11
| 20
|
CC(C)CC(NC(=O)c1ccccc1Cl)C(=O)Nc1ccccc1OC(F)F
|
12
| 0
|
O=C(Cc1ccccc1)Sc1ccccc1
|
12
| 1
|
O=C(Cc1ccccc1)Oc1ccccc1
|
12
| 2
|
O=C(Cc1ccccc1)Oc1ccccc1
|
12
| 3
|
O=C(Cc1ccccc1)Oc1ccccc1
|
12
| 4
|
O=C(Cc1ccccc1)Oc1ccccc1
|
12
| 5
|
O=C(Cc1ccccc1)Oc1ccccc1[N+](=O)[O-]
|
12
| 6
|
O=C(Cc1ccccc1)Oc1ccccc1[N+](=O)[O-]
|
12
| 7
|
O=C(Cc1ccccc1)Oc1ccccc1[N+](=O)[O-]
|
12
| 8
|
O=C(Cc1ccccc1)Oc1ccccc1[N+](=O)[O-]
|
12
| 9
|
O=C(Cc1ccccc1)Oc1ccccc1[N+](=O)[O-]
|
12
| 10
|
O=C(Cc1ccccc1)Oc1ccccc1[N+](=O)[O-]
|
12
| 11
|
O=C(Cc1ccccc1)Oc1ccccc1[N+](=O)[O-]
|
12
| 12
|
O=C(Cc1ccccc1)Oc1ccccc1[N+](=O)[O-]
|
12
| 13
|
O=C(Cc1ccccc1)Oc1ccccc1[N+](=O)[O-]
|
12
| 14
|
O=C(Cc1ccccc1)Oc1ccccc1[N+](=O)[O-]
|
12
| 15
|
O=C(Cc1ccccc1)NS(=O)(=O)c1ccccc1[N+](=O)[O-]
|
12
| 16
|
O=C(Cc1ccccc1)Nc1ccccc1S(=O)(=O)C(F)(F)F
|
12
| 17
|
O=C(Cc1ccccc1)Nc1ccccc1S(=O)(=O)C(F)(F)F
|
12
| 18
|
O=C(Cc1ccccc1)Nc1ccccc1S(=O)(=O)C(F)(F)F
|
12
| 19
|
O=C(Cc1ccccc1)Nc1ccccc1S(=O)(=O)C(F)(F)F
|
12
| 20
|
O=C(Cc1ccccc1)Nc1ccccc1S(=O)(=O)C(F)(F)F
|
13
| 0
|
Cc1ccc(-c2cccc(Cc3cccnc3)c2)cc1C
|
13
| 1
|
Cc1ccc(-c2cccc(Cc3cccnc3)c2)cc1C
|
13
| 2
|
Cc1ccc(-c2cccc(CC3CNCCO3)c2)cc1C
|
13
| 3
|
Cc1ccc(-c2cccc(CC3CNCCO3)c2)cc1C
|
13
| 4
|
Cc1ccc(-c2cccc(Cc3n[nH]c(=S)[nH]3)c2)c(Cl)c1
|
13
| 5
|
Cc1ccc(-c2cccc(Cc3n[nH]c(=S)[nH]3)c2)cc1C
|
13
| 6
|
Cc1ccc(-c2cccc(CC3CN(C)CCO3)c2)cc1C
|
13
| 7
|
Cc1ccc(-c2cccc(CC3CN(C)CCO3)c2)cc1C
|
13
| 8
|
Cc1ccc(-c2cccc(CC3CN(Cc4cccc(Cl)c4)CCO3)c2)cc1
|
13
| 9
|
Cc1ccc(-c2cccc(CC3CN(Cc4cccc(Cl)c4)CCO3)c2)cc1
|
13
| 10
|
Cc1ccc(-c2cccc(CC3CN(Cc4cccc(Cl)c4)CCO3)c2)cc1
|
13
| 11
|
Cc1ccc(-c2cccc(CC3CN(Cc4cccc(Cl)c4)CCO3)c2)cc1C
|
13
| 12
|
Cc1ccc(-c2cccc(-c3ccc(-c4ncc5ccccc5c4C)cc3)c2)cc1C
|
13
| 13
|
Cc1ccc(-c2cccc(-c3ccc(CN4CCOCC4)cc3Cl)c2)cc1C(=O)O
|
13
| 14
|
Cc1ccc(-c2cccc(-c3ccc(CN4CCOCC4)cc3Cl)c2)cc1C(=O)O
|
13
| 15
|
CC(Cc1ccc(-c2cccc(C#N)c2)cc1)NC(=O)C1NC2CCC1C2
|
13
| 16
|
CC(Cc1ccc(-c2cccc(C#N)c2)cc1)NC(=O)C1NC2CCC1C2
|
13
| 17
|
CC(Cc1ccc(-c2cccc(C#N)c2)cc1)NC(=O)C1NC2CCC1C2
|
13
| 18
|
CC(Cc1ccc(-c2cccc(C#N)c2)cc1)NC(=O)C1CCCN1C(=O)c1ccccc1Cl
|
13
| 19
|
CC(Cc1ccc(-c2cccc(C#N)c2)cc1)NC(=O)C1Cc2cc(Cl)cc(Cl)c2CN1
|
13
| 20
|
CC(C)c1ccc(-c2cccc(C3=NN(c4ccc(Cl)cc4)C(c4ccc(C(=O)O)cc4)C3)c2)cc1
|
14
| 0
|
CNC(=S)CC1CCCN1
|
14
| 1
|
CNC(=S)CC1CCCN1
|
14
| 2
|
CNC(=S)CC1CCCN1
|
14
| 3
|
CNC(=S)CC1CCCN1
|
14
| 4
|
CNC(=S)CC1CCCN1
|
14
| 5
|
CN(C)CCC1CCCN1
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.