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 |
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