smiles_a string | smiles_b string | smiles string | label int64 |
|---|---|---|---|
c1cc(cnc1)C(=O)N | c1ccc(c(c1)C(=O)O)[N+](=O)[O-] | c1cc(cnc1)C(=O)N.c1ccc(c(c1)C(=O)O)[N+](=O)[O-] | 1 |
c1cc(cnc1)C(=O)N | c1cc(cc(c1)[N+](=O)[O-])C(=O)O | c1cc(cnc1)C(=O)N.c1cc(cc(c1)[N+](=O)[O-])C(=O)O | 0 |
c1cc(cnc1)C(=O)N | c1cc(ccc1C(=O)O)[N+](=O)[O-] | c1cc(cnc1)C(=O)N.c1cc(ccc1C(=O)O)[N+](=O)[O-] | 1 |
c1cc(cnc1)C(=O)N | c1ccc(c(c1)C(=O)O)O | c1cc(cnc1)C(=O)N.c1ccc(c(c1)C(=O)O)O | 1 |
c1cc(cnc1)C(=O)N | c1cc(cc(c1)O)C(=O)O | c1cc(cnc1)C(=O)N.c1cc(cc(c1)O)C(=O)O | 1 |
c1cc(cnc1)C(=O)N | c1cc(ccc1C(=O)O)O | c1cc(cnc1)C(=O)N.c1cc(ccc1C(=O)O)O | 1 |
c1cc(cnc1)C(=O)N | c1ccc(c(c1)C(=O)O)F | c1cc(cnc1)C(=O)N.c1ccc(c(c1)C(=O)O)F | 1 |
c1cc(cnc1)C(=O)N | c1cc(cc(c1)F)C(=O)O | c1cc(cnc1)C(=O)N.c1cc(cc(c1)F)C(=O)O | 0 |
c1cc(cnc1)C(=O)N | c1cc(ccc1C(=O)O)F | c1cc(cnc1)C(=O)N.c1cc(ccc1C(=O)O)F | 1 |
c1cc(cnc1)C(=O)N | c1ccc(c(c1)C(=O)O)N | c1cc(cnc1)C(=O)N.c1ccc(c(c1)C(=O)O)N | 1 |
c1cc(cnc1)C(=O)N | c1cc(cc(c1)N)C(=O)O | c1cc(cnc1)C(=O)N.c1cc(cc(c1)N)C(=O)O | 0 |
c1cc(cnc1)C(=O)N | c1cc(ccc1C(=O)O)N | c1cc(cnc1)C(=O)N.c1cc(ccc1C(=O)O)N | 1 |
c1cc(cnc1)C(=O)N | COc1ccccc1C(=O)O | c1cc(cnc1)C(=O)N.COc1ccccc1C(=O)O | 0 |
c1cc(cnc1)C(=O)N | COc1cccc(c1)C(=O)O | c1cc(cnc1)C(=O)N.COc1cccc(c1)C(=O)O | 1 |
c1cc(cnc1)C(=O)N | COc1ccc(cc1)C(=O)O | c1cc(cnc1)C(=O)N.COc1ccc(cc1)C(=O)O | 0 |
c1cc(cnc1)C(=O)N | Cc1ccccc1C(=O)O | c1cc(cnc1)C(=O)N.Cc1ccccc1C(=O)O | 1 |
c1cc(cnc1)C(=O)N | Cc1cccc(c1)C(=O)O | c1cc(cnc1)C(=O)N.Cc1cccc(c1)C(=O)O | 1 |
c1cc(cnc1)C(=O)N | Cc1ccc(cc1)C(=O)O | c1cc(cnc1)C(=O)N.Cc1ccc(cc1)C(=O)O | 1 |
c1cnccc1C(=O)N | c1ccc(c(c1)C(=O)O)[N+](=O)[O-] | c1cnccc1C(=O)N.c1ccc(c(c1)C(=O)O)[N+](=O)[O-] | 1 |
c1cnccc1C(=O)N | c1cc(cc(c1)[N+](=O)[O-])C(=O)O | c1cnccc1C(=O)N.c1cc(cc(c1)[N+](=O)[O-])C(=O)O | 1 |
c1cnccc1C(=O)N | c1cc(ccc1C(=O)O)[N+](=O)[O-] | c1cnccc1C(=O)N.c1cc(ccc1C(=O)O)[N+](=O)[O-] | 1 |
c1cnccc1C(=O)N | c1ccc(c(c1)C(=O)O)O | c1cnccc1C(=O)N.c1ccc(c(c1)C(=O)O)O | 1 |
c1cnccc1C(=O)N | c1cc(cc(c1)O)C(=O)O | c1cnccc1C(=O)N.c1cc(cc(c1)O)C(=O)O | 1 |
c1cnccc1C(=O)N | c1cc(ccc1C(=O)O)O | c1cnccc1C(=O)N.c1cc(ccc1C(=O)O)O | 1 |
c1cnccc1C(=O)N | c1ccc(c(c1)C(=O)O)F | c1cnccc1C(=O)N.c1ccc(c(c1)C(=O)O)F | 1 |
c1cnccc1C(=O)N | c1cc(cc(c1)F)C(=O)O | c1cnccc1C(=O)N.c1cc(cc(c1)F)C(=O)O | 1 |
c1cnccc1C(=O)N | c1cc(ccc1C(=O)O)F | c1cnccc1C(=O)N.c1cc(ccc1C(=O)O)F | 1 |
c1cnccc1C(=O)N | c1ccc(c(c1)C(=O)O)N | c1cnccc1C(=O)N.c1ccc(c(c1)C(=O)O)N | 1 |
c1cnccc1C(=O)N | c1cc(cc(c1)N)C(=O)O | c1cnccc1C(=O)N.c1cc(cc(c1)N)C(=O)O | 1 |
c1cnccc1C(=O)N | c1cc(ccc1C(=O)O)N | c1cnccc1C(=O)N.c1cc(ccc1C(=O)O)N | 1 |
c1cnccc1C(=O)N | COc1ccccc1C(=O)O | c1cnccc1C(=O)N.COc1ccccc1C(=O)O | 0 |
c1cnccc1C(=O)N | COc1cccc(c1)C(=O)O | c1cnccc1C(=O)N.COc1cccc(c1)C(=O)O | 1 |
c1cnccc1C(=O)N | COc1ccc(cc1)C(=O)O | c1cnccc1C(=O)N.COc1ccc(cc1)C(=O)O | 0 |
c1cnccc1C(=O)N | Cc1ccccc1C(=O)O | c1cnccc1C(=O)N.Cc1ccccc1C(=O)O | 1 |
c1cnccc1C(=O)N | Cc1cccc(c1)C(=O)O | c1cnccc1C(=O)N.Cc1cccc(c1)C(=O)O | 1 |
c1cnccc1C(=O)N | Cc1ccc(cc1)C(=O)O | c1cnccc1C(=O)N.Cc1ccc(cc1)C(=O)O | 1 |
c1cnccc1c2ccncc2 | c1ccc(c(c1)C(=O)O)[N+](=O)[O-] | c1cnccc1c2ccncc2.c1ccc(c(c1)C(=O)O)[N+](=O)[O-] | 1 |
c1cnccc1c2ccncc2 | c1cc(cc(c1)[N+](=O)[O-])C(=O)O | c1cnccc1c2ccncc2.c1cc(cc(c1)[N+](=O)[O-])C(=O)O | 1 |
c1cnccc1c2ccncc2 | c1cc(ccc1C(=O)O)[N+](=O)[O-] | c1cnccc1c2ccncc2.c1cc(ccc1C(=O)O)[N+](=O)[O-] | 1 |
c1cnccc1c2ccncc2 | c1ccc(c(c1)C(=O)O)O | c1cnccc1c2ccncc2.c1ccc(c(c1)C(=O)O)O | 1 |
c1cnccc1c2ccncc2 | c1cc(cc(c1)O)C(=O)O | c1cnccc1c2ccncc2.c1cc(cc(c1)O)C(=O)O | 1 |
c1cnccc1c2ccncc2 | c1cc(ccc1C(=O)O)O | c1cnccc1c2ccncc2.c1cc(ccc1C(=O)O)O | 1 |
c1cnccc1c2ccncc2 | c1ccc(c(c1)C(=O)O)F | c1cnccc1c2ccncc2.c1ccc(c(c1)C(=O)O)F | 1 |
c1cnccc1c2ccncc2 | c1cc(cc(c1)F)C(=O)O | c1cnccc1c2ccncc2.c1cc(cc(c1)F)C(=O)O | 0 |
c1cnccc1c2ccncc2 | c1cc(ccc1C(=O)O)F | c1cnccc1c2ccncc2.c1cc(ccc1C(=O)O)F | 0 |
c1cnccc1c2ccncc2 | c1ccc(c(c1)C(=O)O)N | c1cnccc1c2ccncc2.c1ccc(c(c1)C(=O)O)N | 1 |
c1cnccc1c2ccncc2 | c1cc(cc(c1)N)C(=O)O | c1cnccc1c2ccncc2.c1cc(cc(c1)N)C(=O)O | 1 |
c1cnccc1c2ccncc2 | c1cc(ccc1C(=O)O)N | c1cnccc1c2ccncc2.c1cc(ccc1C(=O)O)N | 1 |
c1cnccc1c2ccncc2 | COc1ccccc1C(=O)O | c1cnccc1c2ccncc2.COc1ccccc1C(=O)O | 1 |
c1cnccc1c2ccncc2 | COc1cccc(c1)C(=O)O | c1cnccc1c2ccncc2.COc1cccc(c1)C(=O)O | 1 |
c1cnccc1c2ccncc2 | COc1ccc(cc1)C(=O)O | c1cnccc1c2ccncc2.COc1ccc(cc1)C(=O)O | 1 |
c1cnccc1c2ccncc2 | Cc1ccccc1C(=O)O | c1cnccc1c2ccncc2.Cc1ccccc1C(=O)O | 0 |
c1cnccc1c2ccncc2 | Cc1cccc(c1)C(=O)O | c1cnccc1c2ccncc2.Cc1cccc(c1)C(=O)O | 1 |
c1cnccc1c2ccncc2 | Cc1ccc(cc1)C(=O)O | c1cnccc1c2ccncc2.Cc1ccc(cc1)C(=O)O | 1 |
C(=C/C(=O)O)\C(=O)O | c1ccc(c(c1)C(=O)O)[N+](=O)[O-] | C(=C/C(=O)O)\C(=O)O.c1ccc(c(c1)C(=O)O)[N+](=O)[O-] | 0 |
C(=C/C(=O)O)\C(=O)O | c1cc(cc(c1)[N+](=O)[O-])C(=O)O | C(=C/C(=O)O)\C(=O)O.c1cc(cc(c1)[N+](=O)[O-])C(=O)O | 0 |
C(=C/C(=O)O)\C(=O)O | c1cc(ccc1C(=O)O)[N+](=O)[O-] | C(=C/C(=O)O)\C(=O)O.c1cc(ccc1C(=O)O)[N+](=O)[O-] | 0 |
C(=C/C(=O)O)\C(=O)O | c1ccc(c(c1)C(=O)O)O | C(=C/C(=O)O)\C(=O)O.c1ccc(c(c1)C(=O)O)O | 0 |
C(=C/C(=O)O)\C(=O)O | c1cc(cc(c1)O)C(=O)O | C(=C/C(=O)O)\C(=O)O.c1cc(cc(c1)O)C(=O)O | 1 |
C(=C/C(=O)O)\C(=O)O | c1cc(ccc1C(=O)O)O | C(=C/C(=O)O)\C(=O)O.c1cc(ccc1C(=O)O)O | 0 |
C(=C/C(=O)O)\C(=O)O | c1ccc(c(c1)C(=O)O)F | C(=C/C(=O)O)\C(=O)O.c1ccc(c(c1)C(=O)O)F | 0 |
C(=C/C(=O)O)\C(=O)O | c1cc(cc(c1)F)C(=O)O | C(=C/C(=O)O)\C(=O)O.c1cc(cc(c1)F)C(=O)O | 0 |
C(=C/C(=O)O)\C(=O)O | c1cc(ccc1C(=O)O)F | C(=C/C(=O)O)\C(=O)O.c1cc(ccc1C(=O)O)F | 0 |
C(=C/C(=O)O)\C(=O)O | c1ccc(c(c1)C(=O)O)N | C(=C/C(=O)O)\C(=O)O.c1ccc(c(c1)C(=O)O)N | 0 |
C(=C/C(=O)O)\C(=O)O | c1cc(cc(c1)N)C(=O)O | C(=C/C(=O)O)\C(=O)O.c1cc(cc(c1)N)C(=O)O | 1 |
C(=C/C(=O)O)\C(=O)O | c1cc(ccc1C(=O)O)N | C(=C/C(=O)O)\C(=O)O.c1cc(ccc1C(=O)O)N | 0 |
C(=C/C(=O)O)\C(=O)O | COc1ccccc1C(=O)O | C(=C/C(=O)O)\C(=O)O.COc1ccccc1C(=O)O | 0 |
C(=C/C(=O)O)\C(=O)O | COc1cccc(c1)C(=O)O | C(=C/C(=O)O)\C(=O)O.COc1cccc(c1)C(=O)O | 0 |
C(=C/C(=O)O)\C(=O)O | COc1ccc(cc1)C(=O)O | C(=C/C(=O)O)\C(=O)O.COc1ccc(cc1)C(=O)O | 0 |
C(=C/C(=O)O)\C(=O)O | Cc1ccccc1C(=O)O | C(=C/C(=O)O)\C(=O)O.Cc1ccccc1C(=O)O | 1 |
C(=C/C(=O)O)\C(=O)O | Cc1cccc(c1)C(=O)O | C(=C/C(=O)O)\C(=O)O.Cc1cccc(c1)C(=O)O | 0 |
C(=C/C(=O)O)\C(=O)O | Cc1ccc(cc1)C(=O)O | C(=C/C(=O)O)\C(=O)O.Cc1ccc(cc1)C(=O)O | 0 |
c1ccc(c(c1)C(=O)O)O | c1ccc(c(c1)C(=O)O)[N+](=O)[O-] | c1ccc(c(c1)C(=O)O)O.c1ccc(c(c1)C(=O)O)[N+](=O)[O-] | 0 |
c1ccc(c(c1)C(=O)O)O | c1cc(cc(c1)[N+](=O)[O-])C(=O)O | c1ccc(c(c1)C(=O)O)O.c1cc(cc(c1)[N+](=O)[O-])C(=O)O | 0 |
c1ccc(c(c1)C(=O)O)O | c1cc(ccc1C(=O)O)[N+](=O)[O-] | c1ccc(c(c1)C(=O)O)O.c1cc(ccc1C(=O)O)[N+](=O)[O-] | 0 |
c1ccc(c(c1)C(=O)O)O | c1cc(cc(c1)O)C(=O)O | c1ccc(c(c1)C(=O)O)O.c1cc(cc(c1)O)C(=O)O | 0 |
c1ccc(c(c1)C(=O)O)O | c1cc(ccc1C(=O)O)O | c1ccc(c(c1)C(=O)O)O.c1cc(ccc1C(=O)O)O | 0 |
c1ccc(c(c1)C(=O)O)O | c1ccc(c(c1)C(=O)O)F | c1ccc(c(c1)C(=O)O)O.c1ccc(c(c1)C(=O)O)F | 0 |
c1ccc(c(c1)C(=O)O)O | c1cc(cc(c1)F)C(=O)O | c1ccc(c(c1)C(=O)O)O.c1cc(cc(c1)F)C(=O)O | 0 |
c1ccc(c(c1)C(=O)O)O | c1cc(ccc1C(=O)O)F | c1ccc(c(c1)C(=O)O)O.c1cc(ccc1C(=O)O)F | 0 |
c1ccc(c(c1)C(=O)O)O | c1ccc(c(c1)C(=O)O)N | c1ccc(c(c1)C(=O)O)O.c1ccc(c(c1)C(=O)O)N | 1 |
c1ccc(c(c1)C(=O)O)O | c1cc(cc(c1)N)C(=O)O | c1ccc(c(c1)C(=O)O)O.c1cc(cc(c1)N)C(=O)O | 0 |
c1ccc(c(c1)C(=O)O)O | c1cc(ccc1C(=O)O)N | c1ccc(c(c1)C(=O)O)O.c1cc(ccc1C(=O)O)N | 0 |
c1ccc(c(c1)C(=O)O)O | COc1ccccc1C(=O)O | c1ccc(c(c1)C(=O)O)O.COc1ccccc1C(=O)O | 0 |
c1ccc(c(c1)C(=O)O)O | COc1cccc(c1)C(=O)O | c1ccc(c(c1)C(=O)O)O.COc1cccc(c1)C(=O)O | 0 |
c1ccc(c(c1)C(=O)O)O | COc1ccc(cc1)C(=O)O | c1ccc(c(c1)C(=O)O)O.COc1ccc(cc1)C(=O)O | 0 |
c1ccc(c(c1)C(=O)O)O | Cc1ccccc1C(=O)O | c1ccc(c(c1)C(=O)O)O.Cc1ccccc1C(=O)O | 1 |
c1ccc(c(c1)C(=O)O)O | Cc1cccc(c1)C(=O)O | c1ccc(c(c1)C(=O)O)O.Cc1cccc(c1)C(=O)O | 0 |
c1ccc(c(c1)C(=O)O)O | Cc1ccc(cc1)C(=O)O | c1ccc(c(c1)C(=O)O)O.Cc1ccc(cc1)C(=O)O | 0 |
C(=O)(N)N | c1ccc(c(c1)C(=O)O)[N+](=O)[O-] | C(=O)(N)N.c1ccc(c(c1)C(=O)O)[N+](=O)[O-] | 1 |
C(=O)(N)N | c1cc(cc(c1)[N+](=O)[O-])C(=O)O | C(=O)(N)N.c1cc(cc(c1)[N+](=O)[O-])C(=O)O | 1 |
C(=O)(N)N | c1cc(ccc1C(=O)O)[N+](=O)[O-] | C(=O)(N)N.c1cc(ccc1C(=O)O)[N+](=O)[O-] | 1 |
C(=O)(N)N | c1ccc(c(c1)C(=O)O)O | C(=O)(N)N.c1ccc(c(c1)C(=O)O)O | 1 |
C(=O)(N)N | c1cc(cc(c1)O)C(=O)O | C(=O)(N)N.c1cc(cc(c1)O)C(=O)O | 1 |
C(=O)(N)N | c1cc(ccc1C(=O)O)O | C(=O)(N)N.c1cc(ccc1C(=O)O)O | 1 |
C(=O)(N)N | c1ccc(c(c1)C(=O)O)F | C(=O)(N)N.c1ccc(c(c1)C(=O)O)F | 1 |
C(=O)(N)N | c1cc(cc(c1)F)C(=O)O | C(=O)(N)N.c1cc(cc(c1)F)C(=O)O | 0 |
C(=O)(N)N | c1cc(ccc1C(=O)O)F | C(=O)(N)N.c1cc(ccc1C(=O)O)F | 0 |
C(=O)(N)N | c1ccc(c(c1)C(=O)O)N | C(=O)(N)N.c1ccc(c(c1)C(=O)O)N | 0 |
C(=O)(N)N | c1cc(cc(c1)N)C(=O)O | C(=O)(N)N.c1cc(cc(c1)N)C(=O)O | 0 |
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