smiles_a string | smiles_b string | smiles string | label int64 |
|---|---|---|---|
C(C(C(=O)O)O)C(=O)O | C1=CC=C(C(=C1)C(=O)N)N | C(C(C(=O)O)O)C(=O)O.C1=CC=C(C(=C1)C(=O)N)N | 1 |
C(C(C(=O)O)O)C(=O)O | C1=CC(=CC(=C1)N)C(=O)N | C(C(C(=O)O)O)C(=O)O.C1=CC(=CC(=C1)N)C(=O)N | 0 |
C(C(C(=O)O)O)C(=O)O | C1=CC(=CC=C1C(=O)N)N | C(C(C(=O)O)O)C(=O)O.C1=CC(=CC=C1C(=O)N)N | 1 |
C(C(C(=O)O)O)C(=O)O | COC1=CC=CC=C1C(=O)N | C(C(C(=O)O)O)C(=O)O.COC1=CC=CC=C1C(=O)N | 0 |
C(C(C(=O)O)O)C(=O)O | COC1=CC=CC(=C1)C(=O)N | C(C(C(=O)O)O)C(=O)O.COC1=CC=CC(=C1)C(=O)N | 1 |
C(C(C(=O)O)O)C(=O)O | COC1=CC=C(C=C1)C(=O)N | C(C(C(=O)O)O)C(=O)O.COC1=CC=C(C=C1)C(=O)N | 1 |
C(C(C(=O)O)O)C(=O)O | CC1=CC=CC=C1C(=O)N | C(C(C(=O)O)O)C(=O)O.CC1=CC=CC=C1C(=O)N | 0 |
C(C(C(=O)O)O)C(=O)O | CC1=CC=CC(=C1)C(=O)N | C(C(C(=O)O)O)C(=O)O.CC1=CC=CC(=C1)C(=O)N | 1 |
C(C(C(=O)O)O)C(=O)O | CC1=CC=C(C=C1)C(=O)N | C(C(C(=O)O)O)C(=O)O.CC1=CC=C(C=C1)C(=O)N | 1 |
C(/C(=C\C(=O)O)/C(=O)O)C(=O)O | C1=CC=C(C(=C1)C(=O)N)[N+](=O)[O-] | C(/C(=C\C(=O)O)/C(=O)O)C(=O)O.C1=CC=C(C(=C1)C(=O)N)[N+](=O)[O-] | 0 |
C(/C(=C\C(=O)O)/C(=O)O)C(=O)O | C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)N | C(/C(=C\C(=O)O)/C(=O)O)C(=O)O.C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)N | 0 |
C(/C(=C\C(=O)O)/C(=O)O)C(=O)O | C1=CC(=CC=C1C(=O)N)[N+](=O)[O-] | C(/C(=C\C(=O)O)/C(=O)O)C(=O)O.C1=CC(=CC=C1C(=O)N)[N+](=O)[O-] | 0 |
C(/C(=C\C(=O)O)/C(=O)O)C(=O)O | C1=CC=C(C(=C1)C(=O)N)O | C(/C(=C\C(=O)O)/C(=O)O)C(=O)O.C1=CC=C(C(=C1)C(=O)N)O | 0 |
C(/C(=C\C(=O)O)/C(=O)O)C(=O)O | C1=CC(=CC=C1C(=O)N)O | C(/C(=C\C(=O)O)/C(=O)O)C(=O)O.C1=CC(=CC=C1C(=O)N)O | 0 |
C(/C(=C\C(=O)O)/C(=O)O)C(=O)O | C1=CC(=CC(=C1)F)C(=O)N | C(/C(=C\C(=O)O)/C(=O)O)C(=O)O.C1=CC(=CC(=C1)F)C(=O)N | 1 |
C(/C(=C\C(=O)O)/C(=O)O)C(=O)O | C1=CC(=CC=C1C(=O)N)F | C(/C(=C\C(=O)O)/C(=O)O)C(=O)O.C1=CC(=CC=C1C(=O)N)F | 1 |
C(/C(=C\C(=O)O)/C(=O)O)C(=O)O | C1=CC=C(C(=C1)C(=O)N)N | C(/C(=C\C(=O)O)/C(=O)O)C(=O)O.C1=CC=C(C(=C1)C(=O)N)N | 0 |
C(/C(=C\C(=O)O)/C(=O)O)C(=O)O | C1=CC(=CC(=C1)N)C(=O)N | C(/C(=C\C(=O)O)/C(=O)O)C(=O)O.C1=CC(=CC(=C1)N)C(=O)N | 1 |
C(/C(=C\C(=O)O)/C(=O)O)C(=O)O | C1=CC(=CC=C1C(=O)N)N | C(/C(=C\C(=O)O)/C(=O)O)C(=O)O.C1=CC(=CC=C1C(=O)N)N | 0 |
C(/C(=C\C(=O)O)/C(=O)O)C(=O)O | COC1=CC=CC=C1C(=O)N | C(/C(=C\C(=O)O)/C(=O)O)C(=O)O.COC1=CC=CC=C1C(=O)N | 1 |
C(/C(=C\C(=O)O)/C(=O)O)C(=O)O | COC1=CC=CC(=C1)C(=O)N | C(/C(=C\C(=O)O)/C(=O)O)C(=O)O.COC1=CC=CC(=C1)C(=O)N | 0 |
C(/C(=C\C(=O)O)/C(=O)O)C(=O)O | COC1=CC=C(C=C1)C(=O)N | C(/C(=C\C(=O)O)/C(=O)O)C(=O)O.COC1=CC=C(C=C1)C(=O)N | 1 |
C(/C(=C\C(=O)O)/C(=O)O)C(=O)O | CC1=CC=CC=C1C(=O)N | C(/C(=C\C(=O)O)/C(=O)O)C(=O)O.CC1=CC=CC=C1C(=O)N | 1 |
C(/C(=C\C(=O)O)/C(=O)O)C(=O)O | CC1=CC=CC(=C1)C(=O)N | C(/C(=C\C(=O)O)/C(=O)O)C(=O)O.CC1=CC=CC(=C1)C(=O)N | 1 |
C(/C(=C\C(=O)O)/C(=O)O)C(=O)O | CC1=CC=C(C=C1)C(=O)N | C(/C(=C\C(=O)O)/C(=O)O)C(=O)O.CC1=CC=C(C=C1)C(=O)N | 1 |
C(C(C1C(=C(C(=O)O1)O)O)O)O | C1=CC=C(C(=C1)C(=O)N)[N+](=O)[O-] | C(C(C1C(=C(C(=O)O1)O)O)O)O.C1=CC=C(C(=C1)C(=O)N)[N+](=O)[O-] | 0 |
C(C(C1C(=C(C(=O)O1)O)O)O)O | C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)N | C(C(C1C(=C(C(=O)O1)O)O)O)O.C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)N | 1 |
C(C(C1C(=C(C(=O)O1)O)O)O)O | C1=CC(=CC=C1C(=O)N)[N+](=O)[O-] | C(C(C1C(=C(C(=O)O1)O)O)O)O.C1=CC(=CC=C1C(=O)N)[N+](=O)[O-] | 0 |
C(C(C1C(=C(C(=O)O1)O)O)O)O | C1=CC=C(C(=C1)C(=O)N)O | C(C(C1C(=C(C(=O)O1)O)O)O)O.C1=CC=C(C(=C1)C(=O)N)O | 0 |
C(C(C1C(=C(C(=O)O1)O)O)O)O | C1=CC(=CC=C1C(=O)N)O | C(C(C1C(=C(C(=O)O1)O)O)O)O.C1=CC(=CC=C1C(=O)N)O | 0 |
C(C(C1C(=C(C(=O)O1)O)O)O)O | C1=CC(=CC(=C1)F)C(=O)N | C(C(C1C(=C(C(=O)O1)O)O)O)O.C1=CC(=CC(=C1)F)C(=O)N | 0 |
C(C(C1C(=C(C(=O)O1)O)O)O)O | C1=CC(=CC=C1C(=O)N)F | C(C(C1C(=C(C(=O)O1)O)O)O)O.C1=CC(=CC=C1C(=O)N)F | 0 |
C(C(C1C(=C(C(=O)O1)O)O)O)O | C1=CC=C(C(=C1)C(=O)N)N | C(C(C1C(=C(C(=O)O1)O)O)O)O.C1=CC=C(C(=C1)C(=O)N)N | 0 |
C(C(C1C(=C(C(=O)O1)O)O)O)O | C1=CC(=CC(=C1)N)C(=O)N | C(C(C1C(=C(C(=O)O1)O)O)O)O.C1=CC(=CC(=C1)N)C(=O)N | 1 |
C(C(C1C(=C(C(=O)O1)O)O)O)O | C1=CC(=CC=C1C(=O)N)N | C(C(C1C(=C(C(=O)O1)O)O)O)O.C1=CC(=CC=C1C(=O)N)N | 0 |
C(C(C1C(=C(C(=O)O1)O)O)O)O | COC1=CC=CC=C1C(=O)N | C(C(C1C(=C(C(=O)O1)O)O)O)O.COC1=CC=CC=C1C(=O)N | 0 |
C(C(C1C(=C(C(=O)O1)O)O)O)O | COC1=CC=CC(=C1)C(=O)N | C(C(C1C(=C(C(=O)O1)O)O)O)O.COC1=CC=CC(=C1)C(=O)N | 0 |
C(C(C1C(=C(C(=O)O1)O)O)O)O | COC1=CC=C(C=C1)C(=O)N | C(C(C1C(=C(C(=O)O1)O)O)O)O.COC1=CC=C(C=C1)C(=O)N | 1 |
C(C(C1C(=C(C(=O)O1)O)O)O)O | CC1=CC=CC=C1C(=O)N | C(C(C1C(=C(C(=O)O1)O)O)O)O.CC1=CC=CC=C1C(=O)N | 0 |
C(C(C1C(=C(C(=O)O1)O)O)O)O | CC1=CC=CC(=C1)C(=O)N | C(C(C1C(=C(C(=O)O1)O)O)O)O.CC1=CC=CC(=C1)C(=O)N | 0 |
C(C(C1C(=C(C(=O)O1)O)O)O)O | CC1=CC=C(C=C1)C(=O)N | C(C(C1C(=C(C(=O)O1)O)O)O)O.CC1=CC=C(C=C1)C(=O)N | 0 |
CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O | C1=CC=C(C(=C1)C(=O)N)[N+](=O)[O-] | CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O.C1=CC=C(C(=C1)C(=O)N)[N+](=O)[O-] | 0 |
CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O | C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)N | CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O.C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)N | 0 |
CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O | C1=CC(=CC=C1C(=O)N)[N+](=O)[O-] | CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O.C1=CC(=CC=C1C(=O)N)[N+](=O)[O-] | 0 |
CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O | C1=CC=C(C(=C1)C(=O)N)O | CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O.C1=CC=C(C(=C1)C(=O)N)O | 0 |
CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O | C1=CC(=CC=C1C(=O)N)O | CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O.C1=CC(=CC=C1C(=O)N)O | 0 |
CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O | C1=CC(=CC(=C1)F)C(=O)N | CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O.C1=CC(=CC(=C1)F)C(=O)N | 0 |
CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O | C1=CC(=CC=C1C(=O)N)F | CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O.C1=CC(=CC=C1C(=O)N)F | 0 |
CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O | C1=CC=C(C(=C1)C(=O)N)N | CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O.C1=CC=C(C(=C1)C(=O)N)N | 0 |
CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O | C1=CC(=CC(=C1)N)C(=O)N | CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O.C1=CC(=CC(=C1)N)C(=O)N | 0 |
CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O | C1=CC(=CC=C1C(=O)N)N | CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O.C1=CC(=CC=C1C(=O)N)N | 0 |
CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O | COC1=CC=CC=C1C(=O)N | CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O.COC1=CC=CC=C1C(=O)N | 0 |
CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O | COC1=CC=CC(=C1)C(=O)N | CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O.COC1=CC=CC(=C1)C(=O)N | 0 |
CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O | COC1=CC=C(C=C1)C(=O)N | CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O.COC1=CC=C(C=C1)C(=O)N | 0 |
CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O | CC1=CC=CC=C1C(=O)N | CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O.CC1=CC=CC=C1C(=O)N | 0 |
CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O | CC1=CC=CC(=C1)C(=O)N | CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O.CC1=CC=CC(=C1)C(=O)N | 0 |
CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O | CC1=CC=C(C=C1)C(=O)N | CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O.CC1=CC=C(C=C1)C(=O)N | 0 |
c1cc(cc(c1)O)C#N | c1cnccc1CCc2ccncc2 | c1cc(cc(c1)O)C#N.c1cnccc1CCc2ccncc2 | 1 |
c1cc(cc(c1)O)C#N | c1cc(cc(c1)C#N)C#N | c1cc(cc(c1)O)C#N.c1cc(cc(c1)C#N)C#N | 0 |
c1cc(cc(c1)O)C#N | c1cc(ccc1C#N)C#N | c1cc(cc(c1)O)C#N.c1cc(ccc1C#N)C#N | 0 |
c1cc(cc(c1)O)C#N | c1ccc2c(c1)cccc2C#N | c1cc(cc(c1)O)C#N.c1ccc2c(c1)cccc2C#N | 0 |
c1cc(cc(c1)O)C#N | CCCCCCCCCCCCCCCCO | c1cc(cc(c1)O)C#N.CCCCCCCCCCCCCCCCO | 0 |
c1cc(cc(c1)O)C#N | c1ccc2c(c1)cccc2O | c1cc(cc(c1)O)C#N.c1ccc2c(c1)cccc2O | 0 |
c1cc(cc(c1)O)C#N | c1cc(cnc1)C#N | c1cc(cc(c1)O)C#N.c1cc(cnc1)C#N | 0 |
c1cc(cc(c1)O)C#N | c1cc(cnc1)O | c1cc(cc(c1)O)C#N.c1cc(cnc1)O | 0 |
c1cc(cc(c1)O)C#N | C1=CC(=CC=C1C2=CC=C(C=C2)O)O | c1cc(cc(c1)O)C#N.C1=CC(=CC=C1C2=CC=C(C=C2)O)O | 0 |
c1cc(cc(c1)O)C#N | c1cnccc1c2ccncc2 | c1cc(cc(c1)O)C#N.c1cnccc1c2ccncc2 | 0 |
c1cc(cc(c1)O)C#N | c1cc(ccc1C#N)O | c1cc(cc(c1)O)C#N.c1cc(ccc1C#N)O | 0 |
c1cc(cc(c1)O)C#N | c1cnccc1C#N | c1cc(cc(c1)O)C#N.c1cnccc1C#N | 0 |
c1cc(cc(c1)O)C#N | c1ccc(cc1)c2ccncc2 | c1cc(cc(c1)O)C#N.c1ccc(cc1)c2ccncc2 | 1 |
c1cc(cc(c1)O)C#N | c1cc2cnccc2c(c1)O | c1cc(cc(c1)O)C#N.c1cc2cnccc2c(c1)O | 0 |
c1cc(cc(c1)O)C#N | C1=C(C=C(C=C1O)O)O | c1cc(cc(c1)O)C#N.C1=C(C=C(C=C1O)O)O | 0 |
c1cc(cc(c1)O)C#N | C1=CC(=CC(=C1)O)O | c1cc(cc(c1)O)C#N.C1=CC(=CC(=C1)O)O | 0 |
c1cc(cc(c1)O)C#N | c1cnccc1/C=C/c2ccncc2 | c1cc(cc(c1)O)C#N.c1cnccc1/C=C/c2ccncc2 | 1 |
c1cc(cnc1)C#N | c1cnccc1CCc2ccncc2 | c1cc(cnc1)C#N.c1cnccc1CCc2ccncc2 | 0 |
c1cc(cnc1)C#N | c1cc(cc(c1)C#N)C#N | c1cc(cnc1)C#N.c1cc(cc(c1)C#N)C#N | 0 |
c1cc(cnc1)C#N | c1cc(ccc1C#N)C#N | c1cc(cnc1)C#N.c1cc(ccc1C#N)C#N | 0 |
c1cc(cnc1)C#N | CCCCCCCCCCCCCCCCO | c1cc(cnc1)C#N.CCCCCCCCCCCCCCCCO | 0 |
c1cc(cnc1)C#N | c1ccc2c(c1)cccc2O | c1cc(cnc1)C#N.c1ccc2c(c1)cccc2O | 0 |
c1cc(cnc1)C#N | c1cc(cc(c1)O)C#N | c1cc(cnc1)C#N.c1cc(cc(c1)O)C#N | 0 |
c1cc(cnc1)C#N | c1cc(cnc1)O | c1cc(cnc1)C#N.c1cc(cnc1)O | 0 |
c1cc(cnc1)C#N | C1=CC(=CC=C1C2=CC=C(C=C2)O)O | c1cc(cnc1)C#N.C1=CC(=CC=C1C2=CC=C(C=C2)O)O | 1 |
c1cc(cnc1)C#N | c1cnccc1c2ccncc2 | c1cc(cnc1)C#N.c1cnccc1c2ccncc2 | 0 |
c1cc(cnc1)C#N | c1cc(ccc1C#N)O | c1cc(cnc1)C#N.c1cc(ccc1C#N)O | 0 |
c1cc(cnc1)C#N | c1cnccc1C#N | c1cc(cnc1)C#N.c1cnccc1C#N | 0 |
c1cc(cnc1)C#N | c1ccc(cc1)c2ccncc2 | c1cc(cnc1)C#N.c1ccc(cc1)c2ccncc2 | 0 |
c1cc(cnc1)C#N | c1cc2cnccc2c(c1)O | c1cc(cnc1)C#N.c1cc2cnccc2c(c1)O | 0 |
c1cc(cnc1)C#N | c1ccc2c(c1)cccc2C#N | c1cc(cnc1)C#N.c1ccc2c(c1)cccc2C#N | 0 |
c1cc(cnc1)C#N | C1=C(C=C(C=C1O)O)O | c1cc(cnc1)C#N.C1=C(C=C(C=C1O)O)O | 0 |
c1cc(cnc1)C#N | C1=CC(=CC(=C1)O)O | c1cc(cnc1)C#N.C1=CC(=CC(=C1)O)O | 0 |
c1cc(cnc1)C#N | c1cnccc1/C=C/c2ccncc2 | c1cc(cnc1)C#N.c1cnccc1/C=C/c2ccncc2 | 0 |
c1cnccc1c2ccncc2 | C(CCCC(=O)O)CCCC(=O)O | c1cnccc1c2ccncc2.C(CCCC(=O)O)CCCC(=O)O | 1 |
c1cnccc1c2ccncc2 | c1ccc(c(c1)C(=O)O)Nc2cccc(c2)C(F)(F)F | c1cnccc1c2ccncc2.c1ccc(c(c1)C(=O)O)Nc2cccc(c2)C(F)(F)F | 1 |
c1cnccc1c2ccncc2 | C(=C/C(=O)O)\C(=O)O | c1cnccc1c2ccncc2.C(=C/C(=O)O)\C(=O)O | 1 |
c1cnccc1c2ccncc2 | c1cc(ccc1c2coc3cc(cc(c3c2=O)O)O)O | c1cnccc1c2ccncc2.c1cc(ccc1c2coc3cc(cc(c3c2=O)O)O)O | 1 |
c1cnccc1c2ccncc2 | C(CC(=O)O)CC(=O)O | c1cnccc1c2ccncc2.C(CC(=O)O)CC(=O)O | 1 |
c1cnccc1c2ccncc2 | c1cc(ccc1c2c(c(=O)c3c(cc(cc3o2)O)O)O)O | c1cnccc1c2ccncc2.c1cc(ccc1c2c(c(=O)c3c(cc(cc3o2)O)O)O)O | 1 |
c1cnccc1c2ccncc2 | O=C(O)\C=C/C(=O)O | c1cnccc1c2ccncc2.O=C(O)\C=C/C(=O)O | 1 |
c1cnccc1c2ccncc2 | C(C(C(=O)O)O)C(=O)O | c1cnccc1c2ccncc2.C(C(C(=O)O)O)C(=O)O | 1 |
c1cnccc1c2ccncc2 | O=C(O)CC(O)=O | c1cnccc1c2ccncc2.O=C(O)CC(O)=O | 1 |
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