smiles_a
string | smiles_b
string | smiles
string | label
int64 |
|---|---|---|---|
C(=O)(N)N
|
c1cc(ccc1C(=O)O)N
|
C(=O)(N)N.c1cc(ccc1C(=O)O)N
| 1
|
C(=O)(N)N
|
COc1ccccc1C(=O)O
|
C(=O)(N)N.COc1ccccc1C(=O)O
| 0
|
C(=O)(N)N
|
COc1cccc(c1)C(=O)O
|
C(=O)(N)N.COc1cccc(c1)C(=O)O
| 0
|
C(=O)(N)N
|
COc1ccc(cc1)C(=O)O
|
C(=O)(N)N.COc1ccc(cc1)C(=O)O
| 0
|
C(=O)(N)N
|
Cc1ccccc1C(=O)O
|
C(=O)(N)N.Cc1ccccc1C(=O)O
| 1
|
C(=O)(N)N
|
Cc1cccc(c1)C(=O)O
|
C(=O)(N)N.Cc1cccc(c1)C(=O)O
| 0
|
C(=O)(N)N
|
Cc1ccc(cc1)C(=O)O
|
C(=O)(N)N.Cc1ccc(cc1)C(=O)O
| 0
|
c1ccc(cc1)C(=O)N
|
c1ccc(c(c1)C(=O)O)[N+](=O)[O-]
|
c1ccc(cc1)C(=O)N.c1ccc(c(c1)C(=O)O)[N+](=O)[O-]
| 1
|
c1ccc(cc1)C(=O)N
|
c1cc(cc(c1)[N+](=O)[O-])C(=O)O
|
c1ccc(cc1)C(=O)N.c1cc(cc(c1)[N+](=O)[O-])C(=O)O
| 1
|
c1ccc(cc1)C(=O)N
|
c1cc(ccc1C(=O)O)[N+](=O)[O-]
|
c1ccc(cc1)C(=O)N.c1cc(ccc1C(=O)O)[N+](=O)[O-]
| 1
|
c1ccc(cc1)C(=O)N
|
c1ccc(c(c1)C(=O)O)O
|
c1ccc(cc1)C(=O)N.c1ccc(c(c1)C(=O)O)O
| 1
|
c1ccc(cc1)C(=O)N
|
c1cc(cc(c1)O)C(=O)O
|
c1ccc(cc1)C(=O)N.c1cc(cc(c1)O)C(=O)O
| 0
|
c1ccc(cc1)C(=O)N
|
c1cc(ccc1C(=O)O)O
|
c1ccc(cc1)C(=O)N.c1cc(ccc1C(=O)O)O
| 0
|
c1ccc(cc1)C(=O)N
|
c1ccc(c(c1)C(=O)O)F
|
c1ccc(cc1)C(=O)N.c1ccc(c(c1)C(=O)O)F
| 1
|
c1ccc(cc1)C(=O)N
|
c1cc(cc(c1)F)C(=O)O
|
c1ccc(cc1)C(=O)N.c1cc(cc(c1)F)C(=O)O
| 1
|
c1ccc(cc1)C(=O)N
|
c1cc(ccc1C(=O)O)F
|
c1ccc(cc1)C(=O)N.c1cc(ccc1C(=O)O)F
| 1
|
c1ccc(cc1)C(=O)N
|
c1ccc(c(c1)C(=O)O)N
|
c1ccc(cc1)C(=O)N.c1ccc(c(c1)C(=O)O)N
| 0
|
c1ccc(cc1)C(=O)N
|
c1cc(cc(c1)N)C(=O)O
|
c1ccc(cc1)C(=O)N.c1cc(cc(c1)N)C(=O)O
| 0
|
c1ccc(cc1)C(=O)N
|
c1cc(ccc1C(=O)O)N
|
c1ccc(cc1)C(=O)N.c1cc(ccc1C(=O)O)N
| 0
|
c1ccc(cc1)C(=O)N
|
COc1ccccc1C(=O)O
|
c1ccc(cc1)C(=O)N.COc1ccccc1C(=O)O
| 0
|
c1ccc(cc1)C(=O)N
|
COc1cccc(c1)C(=O)O
|
c1ccc(cc1)C(=O)N.COc1cccc(c1)C(=O)O
| 0
|
c1ccc(cc1)C(=O)N
|
COc1ccc(cc1)C(=O)O
|
c1ccc(cc1)C(=O)N.COc1ccc(cc1)C(=O)O
| 0
|
c1ccc(cc1)C(=O)N
|
Cc1ccccc1C(=O)O
|
c1ccc(cc1)C(=O)N.Cc1ccccc1C(=O)O
| 0
|
c1ccc(cc1)C(=O)N
|
Cc1cccc(c1)C(=O)O
|
c1ccc(cc1)C(=O)N.Cc1cccc(c1)C(=O)O
| 0
|
c1ccc(cc1)C(=O)N
|
Cc1ccc(cc1)C(=O)O
|
c1ccc(cc1)C(=O)N.Cc1ccc(cc1)C(=O)O
| 0
|
C(=O)(C(=O)O)O
|
c1ccc(c(c1)C(=O)O)[N+](=O)[O-]
|
C(=O)(C(=O)O)O.c1ccc(c(c1)C(=O)O)[N+](=O)[O-]
| 0
|
C(=O)(C(=O)O)O
|
c1cc(cc(c1)[N+](=O)[O-])C(=O)O
|
C(=O)(C(=O)O)O.c1cc(cc(c1)[N+](=O)[O-])C(=O)O
| 0
|
C(=O)(C(=O)O)O
|
c1cc(ccc1C(=O)O)[N+](=O)[O-]
|
C(=O)(C(=O)O)O.c1cc(ccc1C(=O)O)[N+](=O)[O-]
| 0
|
C(=O)(C(=O)O)O
|
c1ccc(c(c1)C(=O)O)O
|
C(=O)(C(=O)O)O.c1ccc(c(c1)C(=O)O)O
| 0
|
C(=O)(C(=O)O)O
|
c1cc(cc(c1)O)C(=O)O
|
C(=O)(C(=O)O)O.c1cc(cc(c1)O)C(=O)O
| 1
|
C(=O)(C(=O)O)O
|
c1cc(ccc1C(=O)O)O
|
C(=O)(C(=O)O)O.c1cc(ccc1C(=O)O)O
| 0
|
C(=O)(C(=O)O)O
|
c1ccc(c(c1)C(=O)O)F
|
C(=O)(C(=O)O)O.c1ccc(c(c1)C(=O)O)F
| 0
|
C(=O)(C(=O)O)O
|
c1cc(cc(c1)F)C(=O)O
|
C(=O)(C(=O)O)O.c1cc(cc(c1)F)C(=O)O
| 0
|
C(=O)(C(=O)O)O
|
c1cc(ccc1C(=O)O)F
|
C(=O)(C(=O)O)O.c1cc(ccc1C(=O)O)F
| 0
|
C(=O)(C(=O)O)O
|
c1ccc(c(c1)C(=O)O)N
|
C(=O)(C(=O)O)O.c1ccc(c(c1)C(=O)O)N
| 1
|
C(=O)(C(=O)O)O
|
c1cc(cc(c1)N)C(=O)O
|
C(=O)(C(=O)O)O.c1cc(cc(c1)N)C(=O)O
| 0
|
C(=O)(C(=O)O)O
|
c1cc(ccc1C(=O)O)N
|
C(=O)(C(=O)O)O.c1cc(ccc1C(=O)O)N
| 0
|
C(=O)(C(=O)O)O
|
COc1ccccc1C(=O)O
|
C(=O)(C(=O)O)O.COc1ccccc1C(=O)O
| 0
|
C(=O)(C(=O)O)O
|
COc1cccc(c1)C(=O)O
|
C(=O)(C(=O)O)O.COc1cccc(c1)C(=O)O
| 0
|
C(=O)(C(=O)O)O
|
COc1ccc(cc1)C(=O)O
|
C(=O)(C(=O)O)O.COc1ccc(cc1)C(=O)O
| 1
|
C(=O)(C(=O)O)O
|
Cc1ccccc1C(=O)O
|
C(=O)(C(=O)O)O.Cc1ccccc1C(=O)O
| 0
|
C(=O)(C(=O)O)O
|
Cc1cccc(c1)C(=O)O
|
C(=O)(C(=O)O)O.Cc1cccc(c1)C(=O)O
| 0
|
C(=O)(C(=O)O)O
|
Cc1ccc(cc1)C(=O)O
|
C(=O)(C(=O)O)O.Cc1ccc(cc1)C(=O)O
| 0
|
c1cc(ccc1O)O
|
c1ccc(c(c1)C(=O)O)[N+](=O)[O-]
|
c1cc(ccc1O)O.c1ccc(c(c1)C(=O)O)[N+](=O)[O-]
| 0
|
c1cc(ccc1O)O
|
c1cc(cc(c1)[N+](=O)[O-])C(=O)O
|
c1cc(ccc1O)O.c1cc(cc(c1)[N+](=O)[O-])C(=O)O
| 0
|
c1cc(ccc1O)O
|
c1cc(ccc1C(=O)O)[N+](=O)[O-]
|
c1cc(ccc1O)O.c1cc(ccc1C(=O)O)[N+](=O)[O-]
| 0
|
c1cc(ccc1O)O
|
c1ccc(c(c1)C(=O)O)O
|
c1cc(ccc1O)O.c1ccc(c(c1)C(=O)O)O
| 0
|
c1cc(ccc1O)O
|
c1cc(cc(c1)O)C(=O)O
|
c1cc(ccc1O)O.c1cc(cc(c1)O)C(=O)O
| 1
|
c1cc(ccc1O)O
|
c1cc(ccc1C(=O)O)O
|
c1cc(ccc1O)O.c1cc(ccc1C(=O)O)O
| 0
|
c1cc(ccc1O)O
|
c1ccc(c(c1)C(=O)O)F
|
c1cc(ccc1O)O.c1ccc(c(c1)C(=O)O)F
| 0
|
c1cc(ccc1O)O
|
c1cc(cc(c1)F)C(=O)O
|
c1cc(ccc1O)O.c1cc(cc(c1)F)C(=O)O
| 0
|
c1cc(ccc1O)O
|
c1cc(ccc1C(=O)O)F
|
c1cc(ccc1O)O.c1cc(ccc1C(=O)O)F
| 0
|
c1cc(ccc1O)O
|
c1ccc(c(c1)C(=O)O)N
|
c1cc(ccc1O)O.c1ccc(c(c1)C(=O)O)N
| 0
|
c1cc(ccc1O)O
|
c1cc(cc(c1)N)C(=O)O
|
c1cc(ccc1O)O.c1cc(cc(c1)N)C(=O)O
| 0
|
c1cc(ccc1O)O
|
c1cc(ccc1C(=O)O)N
|
c1cc(ccc1O)O.c1cc(ccc1C(=O)O)N
| 0
|
c1cc(ccc1O)O
|
COc1ccccc1C(=O)O
|
c1cc(ccc1O)O.COc1ccccc1C(=O)O
| 1
|
c1cc(ccc1O)O
|
COc1cccc(c1)C(=O)O
|
c1cc(ccc1O)O.COc1cccc(c1)C(=O)O
| 0
|
c1cc(ccc1O)O
|
COc1ccc(cc1)C(=O)O
|
c1cc(ccc1O)O.COc1ccc(cc1)C(=O)O
| 1
|
c1cc(ccc1O)O
|
Cc1ccccc1C(=O)O
|
c1cc(ccc1O)O.Cc1ccccc1C(=O)O
| 1
|
c1cc(ccc1O)O
|
Cc1cccc(c1)C(=O)O
|
c1cc(ccc1O)O.Cc1cccc(c1)C(=O)O
| 0
|
c1cc(ccc1O)O
|
Cc1ccc(cc1)C(=O)O
|
c1cc(ccc1O)O.Cc1ccc(cc1)C(=O)O
| 1
|
C1CC(=O)NC1
|
c1ccc(c(c1)C(=O)O)[N+](=O)[O-]
|
C1CC(=O)NC1.c1ccc(c(c1)C(=O)O)[N+](=O)[O-]
| 1
|
C1CC(=O)NC1
|
c1cc(cc(c1)[N+](=O)[O-])C(=O)O
|
C1CC(=O)NC1.c1cc(cc(c1)[N+](=O)[O-])C(=O)O
| 1
|
C1CC(=O)NC1
|
c1cc(ccc1C(=O)O)[N+](=O)[O-]
|
C1CC(=O)NC1.c1cc(ccc1C(=O)O)[N+](=O)[O-]
| 1
|
C1CC(=O)NC1
|
c1ccc(c(c1)C(=O)O)O
|
C1CC(=O)NC1.c1ccc(c(c1)C(=O)O)O
| 1
|
C1CC(=O)NC1
|
c1cc(cc(c1)O)C(=O)O
|
C1CC(=O)NC1.c1cc(cc(c1)O)C(=O)O
| 1
|
C1CC(=O)NC1
|
c1cc(ccc1C(=O)O)O
|
C1CC(=O)NC1.c1cc(ccc1C(=O)O)O
| 1
|
C1CC(=O)NC1
|
c1ccc(c(c1)C(=O)O)F
|
C1CC(=O)NC1.c1ccc(c(c1)C(=O)O)F
| 0
|
C1CC(=O)NC1
|
c1cc(cc(c1)F)C(=O)O
|
C1CC(=O)NC1.c1cc(cc(c1)F)C(=O)O
| 0
|
C1CC(=O)NC1
|
c1cc(ccc1C(=O)O)F
|
C1CC(=O)NC1.c1cc(ccc1C(=O)O)F
| 1
|
C1CC(=O)NC1
|
c1ccc(c(c1)C(=O)O)N
|
C1CC(=O)NC1.c1ccc(c(c1)C(=O)O)N
| 1
|
C1CC(=O)NC1
|
c1cc(cc(c1)N)C(=O)O
|
C1CC(=O)NC1.c1cc(cc(c1)N)C(=O)O
| 0
|
C1CC(=O)NC1
|
c1cc(ccc1C(=O)O)N
|
C1CC(=O)NC1.c1cc(ccc1C(=O)O)N
| 1
|
C1CC(=O)NC1
|
COc1ccc(cc1)C(=O)O
|
C1CC(=O)NC1.COc1ccc(cc1)C(=O)O
| 0
|
C1CC(=O)NC1
|
Cc1ccccc1C(=O)O
|
C1CC(=O)NC1.Cc1ccccc1C(=O)O
| 0
|
C1CC(=O)NC1
|
Cc1cccc(c1)C(=O)O
|
C1CC(=O)NC1.Cc1cccc(c1)C(=O)O
| 0
|
C1CC(=O)NC1
|
Cc1ccc(cc1)C(=O)O
|
C1CC(=O)NC1.Cc1ccc(cc1)C(=O)O
| 1
|
CN1C=NC2=C1C(=O)N(C(=O)N2C)C
|
c1ccc(c(c1)C(=O)O)[N+](=O)[O-]
|
CN1C=NC2=C1C(=O)N(C(=O)N2C)C.c1ccc(c(c1)C(=O)O)[N+](=O)[O-]
| 1
|
CN1C=NC2=C1C(=O)N(C(=O)N2C)C
|
c1cc(cc(c1)[N+](=O)[O-])C(=O)O
|
CN1C=NC2=C1C(=O)N(C(=O)N2C)C.c1cc(cc(c1)[N+](=O)[O-])C(=O)O
| 1
|
CN1C=NC2=C1C(=O)N(C(=O)N2C)C
|
c1cc(ccc1C(=O)O)[N+](=O)[O-]
|
CN1C=NC2=C1C(=O)N(C(=O)N2C)C.c1cc(ccc1C(=O)O)[N+](=O)[O-]
| 0
|
CN1C=NC2=C1C(=O)N(C(=O)N2C)C
|
c1ccc(c(c1)C(=O)O)O
|
CN1C=NC2=C1C(=O)N(C(=O)N2C)C.c1ccc(c(c1)C(=O)O)O
| 1
|
CN1C=NC2=C1C(=O)N(C(=O)N2C)C
|
c1cc(cc(c1)O)C(=O)O
|
CN1C=NC2=C1C(=O)N(C(=O)N2C)C.c1cc(cc(c1)O)C(=O)O
| 1
|
CN1C=NC2=C1C(=O)N(C(=O)N2C)C
|
c1cc(ccc1C(=O)O)O
|
CN1C=NC2=C1C(=O)N(C(=O)N2C)C.c1cc(ccc1C(=O)O)O
| 1
|
CN1C=NC2=C1C(=O)N(C(=O)N2C)C
|
c1ccc(c(c1)C(=O)O)F
|
CN1C=NC2=C1C(=O)N(C(=O)N2C)C.c1ccc(c(c1)C(=O)O)F
| 1
|
CN1C=NC2=C1C(=O)N(C(=O)N2C)C
|
c1cc(cc(c1)F)C(=O)O
|
CN1C=NC2=C1C(=O)N(C(=O)N2C)C.c1cc(cc(c1)F)C(=O)O
| 1
|
CN1C=NC2=C1C(=O)N(C(=O)N2C)C
|
c1cc(ccc1C(=O)O)F
|
CN1C=NC2=C1C(=O)N(C(=O)N2C)C.c1cc(ccc1C(=O)O)F
| 0
|
CN1C=NC2=C1C(=O)N(C(=O)N2C)C
|
c1ccc(c(c1)C(=O)O)N
|
CN1C=NC2=C1C(=O)N(C(=O)N2C)C.c1ccc(c(c1)C(=O)O)N
| 1
|
CN1C=NC2=C1C(=O)N(C(=O)N2C)C
|
c1cc(cc(c1)N)C(=O)O
|
CN1C=NC2=C1C(=O)N(C(=O)N2C)C.c1cc(cc(c1)N)C(=O)O
| 0
|
CN1C=NC2=C1C(=O)N(C(=O)N2C)C
|
c1cc(ccc1C(=O)O)N
|
CN1C=NC2=C1C(=O)N(C(=O)N2C)C.c1cc(ccc1C(=O)O)N
| 0
|
CN1C=NC2=C1C(=O)N(C(=O)N2C)C
|
COc1ccccc1C(=O)O
|
CN1C=NC2=C1C(=O)N(C(=O)N2C)C.COc1ccccc1C(=O)O
| 1
|
CN1C=NC2=C1C(=O)N(C(=O)N2C)C
|
COc1cccc(c1)C(=O)O
|
CN1C=NC2=C1C(=O)N(C(=O)N2C)C.COc1cccc(c1)C(=O)O
| 1
|
CN1C=NC2=C1C(=O)N(C(=O)N2C)C
|
COc1ccc(cc1)C(=O)O
|
CN1C=NC2=C1C(=O)N(C(=O)N2C)C.COc1ccc(cc1)C(=O)O
| 0
|
CN1C=NC2=C1C(=O)N(C(=O)N2C)C
|
Cc1ccccc1C(=O)O
|
CN1C=NC2=C1C(=O)N(C(=O)N2C)C.Cc1ccccc1C(=O)O
| 1
|
CN1C=NC2=C1C(=O)N(C(=O)N2C)C
|
Cc1cccc(c1)C(=O)O
|
CN1C=NC2=C1C(=O)N(C(=O)N2C)C.Cc1cccc(c1)C(=O)O
| 1
|
CN1C=NC2=C1C(=O)N(C(=O)N2C)C
|
Cc1ccc(cc1)C(=O)O
|
CN1C=NC2=C1C(=O)N(C(=O)N2C)C.Cc1ccc(cc1)C(=O)O
| 0
|
CCCCCCCC(=O)O
|
c1ccc(c(c1)C(=O)O)[N+](=O)[O-]
|
CCCCCCCC(=O)O.c1ccc(c(c1)C(=O)O)[N+](=O)[O-]
| 0
|
CCCCCCCC(=O)O
|
c1cc(cc(c1)[N+](=O)[O-])C(=O)O
|
CCCCCCCC(=O)O.c1cc(cc(c1)[N+](=O)[O-])C(=O)O
| 0
|
CCCCCCCC(=O)O
|
c1cc(ccc1C(=O)O)[N+](=O)[O-]
|
CCCCCCCC(=O)O.c1cc(ccc1C(=O)O)[N+](=O)[O-]
| 0
|
CCCCCCCC(=O)O
|
c1ccc(c(c1)C(=O)O)O
|
CCCCCCCC(=O)O.c1ccc(c(c1)C(=O)O)O
| 0
|
CCCCCCCC(=O)O
|
c1cc(cc(c1)O)C(=O)O
|
CCCCCCCC(=O)O.c1cc(cc(c1)O)C(=O)O
| 0
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.