smiles_a
string | smiles_b
string | smiles
string | label
int64 |
|---|---|---|---|
C(=C/C(=O)O)\C(=O)O
|
COC1=CC=C(C=C1)C(=O)N
|
C(=C/C(=O)O)\C(=O)O.COC1=CC=C(C=C1)C(=O)N
| 1
|
C(=C/C(=O)O)\C(=O)O
|
CC1=CC=CC=C1C(=O)N
|
C(=C/C(=O)O)\C(=O)O.CC1=CC=CC=C1C(=O)N
| 0
|
C(=C/C(=O)O)\C(=O)O
|
CC1=CC=CC(=C1)C(=O)N
|
C(=C/C(=O)O)\C(=O)O.CC1=CC=CC(=C1)C(=O)N
| 1
|
C(=C/C(=O)O)\C(=O)O
|
CC1=CC=C(C=C1)C(=O)N
|
C(=C/C(=O)O)\C(=O)O.CC1=CC=C(C=C1)C(=O)N
| 1
|
c1ccc(c(c1)C(=O)O)O
|
C1=CC=C(C(=C1)C(=O)N)[N+](=O)[O-]
|
c1ccc(c(c1)C(=O)O)O.C1=CC=C(C(=C1)C(=O)N)[N+](=O)[O-]
| 0
|
c1ccc(c(c1)C(=O)O)O
|
C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)N
|
c1ccc(c(c1)C(=O)O)O.C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)N
| 1
|
c1ccc(c(c1)C(=O)O)O
|
C1=CC(=CC=C1C(=O)N)[N+](=O)[O-]
|
c1ccc(c(c1)C(=O)O)O.C1=CC(=CC=C1C(=O)N)[N+](=O)[O-]
| 1
|
c1ccc(c(c1)C(=O)O)O
|
C1=CC=C(C(=C1)C(=O)N)O
|
c1ccc(c(c1)C(=O)O)O.C1=CC=C(C(=C1)C(=O)N)O
| 1
|
c1ccc(c(c1)C(=O)O)O
|
C1=CC(=CC=C1C(=O)N)O
|
c1ccc(c(c1)C(=O)O)O.C1=CC(=CC=C1C(=O)N)O
| 1
|
c1ccc(c(c1)C(=O)O)O
|
C1=CC(=CC(=C1)F)C(=O)N
|
c1ccc(c(c1)C(=O)O)O.C1=CC(=CC(=C1)F)C(=O)N
| 0
|
c1ccc(c(c1)C(=O)O)O
|
C1=CC(=CC=C1C(=O)N)F
|
c1ccc(c(c1)C(=O)O)O.C1=CC(=CC=C1C(=O)N)F
| 1
|
c1ccc(c(c1)C(=O)O)O
|
C1=CC=C(C(=C1)C(=O)N)N
|
c1ccc(c(c1)C(=O)O)O.C1=CC=C(C(=C1)C(=O)N)N
| 1
|
c1ccc(c(c1)C(=O)O)O
|
C1=CC(=CC(=C1)N)C(=O)N
|
c1ccc(c(c1)C(=O)O)O.C1=CC(=CC(=C1)N)C(=O)N
| 1
|
c1ccc(c(c1)C(=O)O)O
|
C1=CC(=CC=C1C(=O)N)N
|
c1ccc(c(c1)C(=O)O)O.C1=CC(=CC=C1C(=O)N)N
| 0
|
c1ccc(c(c1)C(=O)O)O
|
COC1=CC=CC=C1C(=O)N
|
c1ccc(c(c1)C(=O)O)O.COC1=CC=CC=C1C(=O)N
| 1
|
c1ccc(c(c1)C(=O)O)O
|
COC1=CC=CC(=C1)C(=O)N
|
c1ccc(c(c1)C(=O)O)O.COC1=CC=CC(=C1)C(=O)N
| 0
|
c1ccc(c(c1)C(=O)O)O
|
COC1=CC=C(C=C1)C(=O)N
|
c1ccc(c(c1)C(=O)O)O.COC1=CC=C(C=C1)C(=O)N
| 1
|
c1ccc(c(c1)C(=O)O)O
|
CC1=CC=CC=C1C(=O)N
|
c1ccc(c(c1)C(=O)O)O.CC1=CC=CC=C1C(=O)N
| 0
|
c1ccc(c(c1)C(=O)O)O
|
CC1=CC=CC(=C1)C(=O)N
|
c1ccc(c(c1)C(=O)O)O.CC1=CC=CC(=C1)C(=O)N
| 1
|
c1ccc(c(c1)C(=O)O)O
|
CC1=CC=C(C=C1)C(=O)N
|
c1ccc(c(c1)C(=O)O)O.CC1=CC=C(C=C1)C(=O)N
| 1
|
C(=O)(N)N
|
C1=CC=C(C(=C1)C(=O)N)[N+](=O)[O-]
|
C(=O)(N)N.C1=CC=C(C(=C1)C(=O)N)[N+](=O)[O-]
| 0
|
C(=O)(N)N
|
C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)N
|
C(=O)(N)N.C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)N
| 1
|
C(=O)(N)N
|
C1=CC(=CC=C1C(=O)N)[N+](=O)[O-]
|
C(=O)(N)N.C1=CC(=CC=C1C(=O)N)[N+](=O)[O-]
| 0
|
C(=O)(N)N
|
C1=CC=C(C(=C1)C(=O)N)O
|
C(=O)(N)N.C1=CC=C(C(=C1)C(=O)N)O
| 0
|
C(=O)(N)N
|
C1=CC(=CC=C1C(=O)N)O
|
C(=O)(N)N.C1=CC(=CC=C1C(=O)N)O
| 1
|
C(=O)(N)N
|
C1=CC(=CC(=C1)F)C(=O)N
|
C(=O)(N)N.C1=CC(=CC(=C1)F)C(=O)N
| 0
|
C(=O)(N)N
|
C1=CC(=CC=C1C(=O)N)F
|
C(=O)(N)N.C1=CC(=CC=C1C(=O)N)F
| 0
|
C(=O)(N)N
|
C1=CC=C(C(=C1)C(=O)N)N
|
C(=O)(N)N.C1=CC=C(C(=C1)C(=O)N)N
| 0
|
C(=O)(N)N
|
C1=CC(=CC(=C1)N)C(=O)N
|
C(=O)(N)N.C1=CC(=CC(=C1)N)C(=O)N
| 0
|
C(=O)(N)N
|
C1=CC(=CC=C1C(=O)N)N
|
C(=O)(N)N.C1=CC(=CC=C1C(=O)N)N
| 1
|
C(=O)(N)N
|
COC1=CC=CC=C1C(=O)N
|
C(=O)(N)N.COC1=CC=CC=C1C(=O)N
| 1
|
C(=O)(N)N
|
COC1=CC=CC(=C1)C(=O)N
|
C(=O)(N)N.COC1=CC=CC(=C1)C(=O)N
| 0
|
C(=O)(N)N
|
COC1=CC=C(C=C1)C(=O)N
|
C(=O)(N)N.COC1=CC=C(C=C1)C(=O)N
| 0
|
C(=O)(N)N
|
CC1=CC=CC=C1C(=O)N
|
C(=O)(N)N.CC1=CC=CC=C1C(=O)N
| 0
|
C(=O)(N)N
|
CC1=CC=CC(=C1)C(=O)N
|
C(=O)(N)N.CC1=CC=CC(=C1)C(=O)N
| 0
|
C(=O)(N)N
|
CC1=CC=C(C=C1)C(=O)N
|
C(=O)(N)N.CC1=CC=C(C=C1)C(=O)N
| 0
|
c1ccc(cc1)C(=O)N
|
C1=CC=C(C(=C1)C(=O)N)[N+](=O)[O-]
|
c1ccc(cc1)C(=O)N.C1=CC=C(C(=C1)C(=O)N)[N+](=O)[O-]
| 0
|
c1ccc(cc1)C(=O)N
|
C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)N
|
c1ccc(cc1)C(=O)N.C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)N
| 0
|
c1ccc(cc1)C(=O)N
|
C1=CC(=CC=C1C(=O)N)[N+](=O)[O-]
|
c1ccc(cc1)C(=O)N.C1=CC(=CC=C1C(=O)N)[N+](=O)[O-]
| 1
|
c1ccc(cc1)C(=O)N
|
C1=CC=C(C(=C1)C(=O)N)O
|
c1ccc(cc1)C(=O)N.C1=CC=C(C(=C1)C(=O)N)O
| 0
|
c1ccc(cc1)C(=O)N
|
C1=CC(=CC=C1C(=O)N)O
|
c1ccc(cc1)C(=O)N.C1=CC(=CC=C1C(=O)N)O
| 0
|
c1ccc(cc1)C(=O)N
|
C1=CC(=CC(=C1)F)C(=O)N
|
c1ccc(cc1)C(=O)N.C1=CC(=CC(=C1)F)C(=O)N
| 0
|
c1ccc(cc1)C(=O)N
|
C1=CC(=CC=C1C(=O)N)F
|
c1ccc(cc1)C(=O)N.C1=CC(=CC=C1C(=O)N)F
| 0
|
c1ccc(cc1)C(=O)N
|
C1=CC=C(C(=C1)C(=O)N)N
|
c1ccc(cc1)C(=O)N.C1=CC=C(C(=C1)C(=O)N)N
| 0
|
c1ccc(cc1)C(=O)N
|
C1=CC(=CC(=C1)N)C(=O)N
|
c1ccc(cc1)C(=O)N.C1=CC(=CC(=C1)N)C(=O)N
| 0
|
c1ccc(cc1)C(=O)N
|
C1=CC(=CC=C1C(=O)N)N
|
c1ccc(cc1)C(=O)N.C1=CC(=CC=C1C(=O)N)N
| 0
|
c1ccc(cc1)C(=O)N
|
COC1=CC=CC=C1C(=O)N
|
c1ccc(cc1)C(=O)N.COC1=CC=CC=C1C(=O)N
| 0
|
c1ccc(cc1)C(=O)N
|
COC1=CC=CC(=C1)C(=O)N
|
c1ccc(cc1)C(=O)N.COC1=CC=CC(=C1)C(=O)N
| 0
|
c1ccc(cc1)C(=O)N
|
COC1=CC=C(C=C1)C(=O)N
|
c1ccc(cc1)C(=O)N.COC1=CC=C(C=C1)C(=O)N
| 0
|
c1ccc(cc1)C(=O)N
|
CC1=CC=CC=C1C(=O)N
|
c1ccc(cc1)C(=O)N.CC1=CC=CC=C1C(=O)N
| 1
|
c1ccc(cc1)C(=O)N
|
CC1=CC=CC(=C1)C(=O)N
|
c1ccc(cc1)C(=O)N.CC1=CC=CC(=C1)C(=O)N
| 0
|
c1ccc(cc1)C(=O)N
|
CC1=CC=C(C=C1)C(=O)N
|
c1ccc(cc1)C(=O)N.CC1=CC=C(C=C1)C(=O)N
| 1
|
C(=O)(C(=O)O)O
|
C1=CC=C(C(=C1)C(=O)N)[N+](=O)[O-]
|
C(=O)(C(=O)O)O.C1=CC=C(C(=C1)C(=O)N)[N+](=O)[O-]
| 1
|
C(=O)(C(=O)O)O
|
C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)N
|
C(=O)(C(=O)O)O.C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)N
| 0
|
C(=O)(C(=O)O)O
|
C1=CC(=CC=C1C(=O)N)[N+](=O)[O-]
|
C(=O)(C(=O)O)O.C1=CC(=CC=C1C(=O)N)[N+](=O)[O-]
| 1
|
C(=O)(C(=O)O)O
|
C1=CC=C(C(=C1)C(=O)N)O
|
C(=O)(C(=O)O)O.C1=CC=C(C(=C1)C(=O)N)O
| 1
|
C(=O)(C(=O)O)O
|
C1=CC(=CC=C1C(=O)N)O
|
C(=O)(C(=O)O)O.C1=CC(=CC=C1C(=O)N)O
| 1
|
C(=O)(C(=O)O)O
|
C1=CC(=CC(=C1)F)C(=O)N
|
C(=O)(C(=O)O)O.C1=CC(=CC(=C1)F)C(=O)N
| 1
|
C(=O)(C(=O)O)O
|
C1=CC(=CC=C1C(=O)N)F
|
C(=O)(C(=O)O)O.C1=CC(=CC=C1C(=O)N)F
| 1
|
C(=O)(C(=O)O)O
|
C1=CC=C(C(=C1)C(=O)N)N
|
C(=O)(C(=O)O)O.C1=CC=C(C(=C1)C(=O)N)N
| 1
|
C(=O)(C(=O)O)O
|
C1=CC(=CC(=C1)N)C(=O)N
|
C(=O)(C(=O)O)O.C1=CC(=CC(=C1)N)C(=O)N
| 1
|
C(=O)(C(=O)O)O
|
C1=CC(=CC=C1C(=O)N)N
|
C(=O)(C(=O)O)O.C1=CC(=CC=C1C(=O)N)N
| 1
|
C(=O)(C(=O)O)O
|
COC1=CC=CC=C1C(=O)N
|
C(=O)(C(=O)O)O.COC1=CC=CC=C1C(=O)N
| 1
|
C(=O)(C(=O)O)O
|
COC1=CC=CC(=C1)C(=O)N
|
C(=O)(C(=O)O)O.COC1=CC=CC(=C1)C(=O)N
| 1
|
C(=O)(C(=O)O)O
|
COC1=CC=C(C=C1)C(=O)N
|
C(=O)(C(=O)O)O.COC1=CC=C(C=C1)C(=O)N
| 1
|
C(=O)(C(=O)O)O
|
CC1=CC=CC=C1C(=O)N
|
C(=O)(C(=O)O)O.CC1=CC=CC=C1C(=O)N
| 1
|
C(=O)(C(=O)O)O
|
CC1=CC=CC(=C1)C(=O)N
|
C(=O)(C(=O)O)O.CC1=CC=CC(=C1)C(=O)N
| 1
|
C(=O)(C(=O)O)O
|
CC1=CC=C(C=C1)C(=O)N
|
C(=O)(C(=O)O)O.CC1=CC=C(C=C1)C(=O)N
| 1
|
c1cc(ccc1O)O
|
C1=CC=C(C(=C1)C(=O)N)[N+](=O)[O-]
|
c1cc(ccc1O)O.C1=CC=C(C(=C1)C(=O)N)[N+](=O)[O-]
| 0
|
c1cc(ccc1O)O
|
C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)N
|
c1cc(ccc1O)O.C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)N
| 1
|
c1cc(ccc1O)O
|
C1=CC(=CC=C1C(=O)N)[N+](=O)[O-]
|
c1cc(ccc1O)O.C1=CC(=CC=C1C(=O)N)[N+](=O)[O-]
| 0
|
c1cc(ccc1O)O
|
C1=CC=C(C(=C1)C(=O)N)O
|
c1cc(ccc1O)O.C1=CC=C(C(=C1)C(=O)N)O
| 0
|
c1cc(ccc1O)O
|
C1=CC(=CC=C1C(=O)N)O
|
c1cc(ccc1O)O.C1=CC(=CC=C1C(=O)N)O
| 1
|
c1cc(ccc1O)O
|
C1=CC(=CC(=C1)F)C(=O)N
|
c1cc(ccc1O)O.C1=CC(=CC(=C1)F)C(=O)N
| 1
|
c1cc(ccc1O)O
|
C1=CC(=CC=C1C(=O)N)F
|
c1cc(ccc1O)O.C1=CC(=CC=C1C(=O)N)F
| 0
|
c1cc(ccc1O)O
|
C1=CC=C(C(=C1)C(=O)N)N
|
c1cc(ccc1O)O.C1=CC=C(C(=C1)C(=O)N)N
| 0
|
c1cc(ccc1O)O
|
C1=CC(=CC(=C1)N)C(=O)N
|
c1cc(ccc1O)O.C1=CC(=CC(=C1)N)C(=O)N
| 1
|
c1cc(ccc1O)O
|
C1=CC(=CC=C1C(=O)N)N
|
c1cc(ccc1O)O.C1=CC(=CC=C1C(=O)N)N
| 0
|
c1cc(ccc1O)O
|
COC1=CC=CC=C1C(=O)N
|
c1cc(ccc1O)O.COC1=CC=CC=C1C(=O)N
| 1
|
c1cc(ccc1O)O
|
COC1=CC=CC(=C1)C(=O)N
|
c1cc(ccc1O)O.COC1=CC=CC(=C1)C(=O)N
| 0
|
c1cc(ccc1O)O
|
COC1=CC=C(C=C1)C(=O)N
|
c1cc(ccc1O)O.COC1=CC=C(C=C1)C(=O)N
| 1
|
c1cc(ccc1O)O
|
CC1=CC=CC=C1C(=O)N
|
c1cc(ccc1O)O.CC1=CC=CC=C1C(=O)N
| 0
|
c1cc(ccc1O)O
|
CC1=CC=CC(=C1)C(=O)N
|
c1cc(ccc1O)O.CC1=CC=CC(=C1)C(=O)N
| 1
|
c1cc(ccc1O)O
|
CC1=CC=C(C=C1)C(=O)N
|
c1cc(ccc1O)O.CC1=CC=C(C=C1)C(=O)N
| 1
|
C1CC(=O)NC1
|
C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)N
|
C1CC(=O)NC1.C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)N
| 1
|
C1CC(=O)NC1
|
C1=CC(=CC=C1C(=O)N)[N+](=O)[O-]
|
C1CC(=O)NC1.C1=CC(=CC=C1C(=O)N)[N+](=O)[O-]
| 1
|
C1CC(=O)NC1
|
C1=CC=C(C(=C1)C(=O)N)O
|
C1CC(=O)NC1.C1=CC=C(C(=C1)C(=O)N)O
| 1
|
C1CC(=O)NC1
|
C1=CC(=CC=C1C(=O)N)O
|
C1CC(=O)NC1.C1=CC(=CC=C1C(=O)N)O
| 1
|
C1CC(=O)NC1
|
C1=CC(=CC(=C1)F)C(=O)N
|
C1CC(=O)NC1.C1=CC(=CC(=C1)F)C(=O)N
| 1
|
C1CC(=O)NC1
|
C1=CC(=CC=C1C(=O)N)F
|
C1CC(=O)NC1.C1=CC(=CC=C1C(=O)N)F
| 1
|
C1CC(=O)NC1
|
C1=CC=C(C(=C1)C(=O)N)N
|
C1CC(=O)NC1.C1=CC=C(C(=C1)C(=O)N)N
| 1
|
C1CC(=O)NC1
|
C1=CC(=CC=C1C(=O)N)N
|
C1CC(=O)NC1.C1=CC(=CC=C1C(=O)N)N
| 1
|
C1CC(=O)NC1
|
COC1=CC=CC(=C1)C(=O)N
|
C1CC(=O)NC1.COC1=CC=CC(=C1)C(=O)N
| 1
|
C1CC(=O)NC1
|
COC1=CC=C(C=C1)C(=O)N
|
C1CC(=O)NC1.COC1=CC=C(C=C1)C(=O)N
| 1
|
C1CC(=O)NC1
|
CC1=CC=CC=C1C(=O)N
|
C1CC(=O)NC1.CC1=CC=CC=C1C(=O)N
| 1
|
C1CC(=O)NC1
|
CC1=CC=CC(=C1)C(=O)N
|
C1CC(=O)NC1.CC1=CC=CC(=C1)C(=O)N
| 1
|
C1CC(=O)NC1
|
CC1=CC=C(C=C1)C(=O)N
|
C1CC(=O)NC1.CC1=CC=C(C=C1)C(=O)N
| 1
|
CN1C=NC2=C1C(=O)N(C(=O)N2C)C
|
C1=CC=C(C(=C1)C(=O)N)[N+](=O)[O-]
|
CN1C=NC2=C1C(=O)N(C(=O)N2C)C.C1=CC=C(C(=C1)C(=O)N)[N+](=O)[O-]
| 0
|
CN1C=NC2=C1C(=O)N(C(=O)N2C)C
|
C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)N
|
CN1C=NC2=C1C(=O)N(C(=O)N2C)C.C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)N
| 1
|
CN1C=NC2=C1C(=O)N(C(=O)N2C)C
|
C1=CC(=CC=C1C(=O)N)[N+](=O)[O-]
|
CN1C=NC2=C1C(=O)N(C(=O)N2C)C.C1=CC(=CC=C1C(=O)N)[N+](=O)[O-]
| 1
|
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