smiles_a
string | smiles_b
string | smiles
string | label
int64 |
|---|---|---|---|
c1cnccc1c2ccncc2
|
Cc1cccc(c1C)Nc2ccccc2C(=O)O
|
c1cnccc1c2ccncc2.Cc1cccc(c1C)Nc2ccccc2C(=O)O
| 1
|
c1cnccc1c2ccncc2
|
c1cc(cc(c1)Nc2c(cccn2)C(=O)O)C(F)(F)F
|
c1cnccc1c2ccncc2.c1cc(cc(c1)Nc2c(cccn2)C(=O)O)C(F)(F)F
| 1
|
c1cnccc1c2ccncc2
|
C(=O)(C(=O)O)O
|
c1cnccc1c2ccncc2.C(=O)(C(=O)O)O
| 1
|
c1cnccc1c2ccncc2
|
c1ccc(cc1)c2cccc(c2N)C(=O)O
|
c1cnccc1c2ccncc2.c1ccc(cc1)c2cccc(c2N)C(=O)O
| 1
|
c1cnccc1c2ccncc2
|
C(CCC(=O)O)CCC(=O)O
|
c1cnccc1c2ccncc2.C(CCC(=O)O)CCC(=O)O
| 1
|
c1cnccc1c2ccncc2
|
c1ccc(c(c1)C(=O)O)O
|
c1cnccc1c2ccncc2.c1ccc(c(c1)C(=O)O)O
| 1
|
c1cnccc1c2ccncc2
|
C(CCCCC(=O)O)CCCC(=O)O
|
c1cnccc1c2ccncc2.C(CCCCC(=O)O)CCCC(=O)O
| 1
|
c1cnccc1c2ccncc2
|
C(CC(=O)O)C(=O)O
|
c1cnccc1c2ccncc2.C(CC(=O)O)C(=O)O
| 1
|
c1cnccc1c2ccncc2
|
Cc1c(cccc1Cl)Nc2ccccc2C(=O)O
|
c1cnccc1c2ccncc2.Cc1c(cccc1Cl)Nc2ccccc2C(=O)O
| 1
|
c1cnccc1c2ccncc2
|
C(=O)(N)N
|
c1cnccc1c2ccncc2.C(=O)(N)N
| 1
|
C1=CC(=CC=C1C(=O)N)N
|
C(CCC(=O)O)CC(=O)O
|
C1=CC(=CC=C1C(=O)N)N.C(CCC(=O)O)CC(=O)O
| 0
|
C1=CC(=CC=C1C(=O)N)N
|
C(CC(=O)O)CC(=O)O
|
C1=CC(=CC=C1C(=O)N)N.C(CC(=O)O)CC(=O)O
| 0
|
C1=CC(=CC=C1C(=O)N)N
|
O=C(O)\C=C/C(=O)O
|
C1=CC(=CC=C1C(=O)N)N.O=C(O)\C=C/C(=O)O
| 1
|
C1=CC(=CC=C1C(=O)N)N
|
O=C(O)CC(O)=O
|
C1=CC(=CC=C1C(=O)N)N.O=C(O)CC(O)=O
| 1
|
C1=CC(=CC=C1C(=O)N)N
|
C(=O)(C(=O)O)O
|
C1=CC(=CC=C1C(=O)N)N.C(=O)(C(=O)O)O
| 1
|
C1=CC(=CC=C1C(=O)N)N
|
C(CCC(=O)O)CCC(=O)O
|
C1=CC(=CC=C1C(=O)N)N.C(CCC(=O)O)CCC(=O)O
| 1
|
C1=CC(=CC=C1C(=O)N)N
|
C(CC(=O)O)C(=O)O
|
C1=CC(=CC=C1C(=O)N)N.C(CC(=O)O)C(=O)O
| 1
|
C1=CC(=CC=C1C(=O)N)Br
|
C(CCC(=O)O)CC(=O)O
|
C1=CC(=CC=C1C(=O)N)Br.C(CCC(=O)O)CC(=O)O
| 1
|
C1=CC(=CC=C1C(=O)N)Br
|
C(=C/C(=O)O)\C(=O)O
|
C1=CC(=CC=C1C(=O)N)Br.C(=C/C(=O)O)\C(=O)O
| 1
|
C1=CC(=CC=C1C(=O)N)Br
|
C(CC(=O)O)CC(=O)O
|
C1=CC(=CC=C1C(=O)N)Br.C(CC(=O)O)CC(=O)O
| 1
|
C1=CC(=CC=C1C(=O)N)Br
|
O=C(O)CC(O)=O
|
C1=CC(=CC=C1C(=O)N)Br.O=C(O)CC(O)=O
| 1
|
C1=CC(=CC=C1C(=O)N)Br
|
C(CCC(=O)O)CCC(=O)O
|
C1=CC(=CC=C1C(=O)N)Br.C(CCC(=O)O)CCC(=O)O
| 1
|
C1=CC(=CC=C1C(=O)N)Br
|
C(CCCCC(=O)O)CCCC(=O)O
|
C1=CC(=CC=C1C(=O)N)Br.C(CCCCC(=O)O)CCCC(=O)O
| 1
|
C1=CC(=CC=C1C(=O)N)Br
|
C(CCCC(=O)O)CCC(=O)O
|
C1=CC(=CC=C1C(=O)N)Br.C(CCCC(=O)O)CCC(=O)O
| 1
|
C1=CC(=CC=C1C(=O)N)Br
|
C(CC(=O)O)C(=O)O
|
C1=CC(=CC=C1C(=O)N)Br.C(CC(=O)O)C(=O)O
| 1
|
C1=CC(=CC=C1C(=O)N)Cl
|
C(=C/C(=O)O)\C(=O)O
|
C1=CC(=CC=C1C(=O)N)Cl.C(=C/C(=O)O)\C(=O)O
| 1
|
C1=CC(=CC=C1C(=O)N)Cl
|
C(=O)(C(=O)O)O
|
C1=CC(=CC=C1C(=O)N)Cl.C(=O)(C(=O)O)O
| 1
|
C1=CC(=CC=C1C(=O)N)Cl
|
C(CCCCC(=O)O)CCCC(=O)O
|
C1=CC(=CC=C1C(=O)N)Cl.C(CCCCC(=O)O)CCCC(=O)O
| 1
|
c1cc(ccc1C#N)O
|
c1cnccc1CCc2ccncc2
|
c1cc(ccc1C#N)O.c1cnccc1CCc2ccncc2
| 1
|
c1cc(ccc1C#N)O
|
c1cc(cc(c1)C#N)C#N
|
c1cc(ccc1C#N)O.c1cc(cc(c1)C#N)C#N
| 0
|
c1cc(ccc1C#N)O
|
c1cc(ccc1C#N)C#N
|
c1cc(ccc1C#N)O.c1cc(ccc1C#N)C#N
| 0
|
c1cc(ccc1C#N)O
|
c1ccc2c(c1)cccc2C#N
|
c1cc(ccc1C#N)O.c1ccc2c(c1)cccc2C#N
| 0
|
c1cc(ccc1C#N)O
|
CCCCCCCCCCCCCCCCO
|
c1cc(ccc1C#N)O.CCCCCCCCCCCCCCCCO
| 0
|
c1cc(ccc1C#N)O
|
c1ccc2c(c1)cccc2O
|
c1cc(ccc1C#N)O.c1ccc2c(c1)cccc2O
| 0
|
c1cc(ccc1C#N)O
|
c1cc(cc(c1)O)C#N
|
c1cc(ccc1C#N)O.c1cc(cc(c1)O)C#N
| 0
|
c1cc(ccc1C#N)O
|
c1cc(cnc1)C#N
|
c1cc(ccc1C#N)O.c1cc(cnc1)C#N
| 0
|
c1cc(ccc1C#N)O
|
c1cc(cnc1)O
|
c1cc(ccc1C#N)O.c1cc(cnc1)O
| 0
|
c1cc(ccc1C#N)O
|
C1=CC(=CC=C1C2=CC=C(C=C2)O)O
|
c1cc(ccc1C#N)O.C1=CC(=CC=C1C2=CC=C(C=C2)O)O
| 0
|
c1cc(ccc1C#N)O
|
c1cnccc1c2ccncc2
|
c1cc(ccc1C#N)O.c1cnccc1c2ccncc2
| 1
|
c1cc(ccc1C#N)O
|
c1cnccc1C#N
|
c1cc(ccc1C#N)O.c1cnccc1C#N
| 0
|
c1cc(ccc1C#N)O
|
c1ccc(cc1)c2ccncc2
|
c1cc(ccc1C#N)O.c1ccc(cc1)c2ccncc2
| 1
|
c1cc(ccc1C#N)O
|
c1cc2cnccc2c(c1)O
|
c1cc(ccc1C#N)O.c1cc2cnccc2c(c1)O
| 0
|
c1cc(ccc1C#N)O
|
C1=C(C=C(C=C1O)O)O
|
c1cc(ccc1C#N)O.C1=C(C=C(C=C1O)O)O
| 0
|
c1cc(ccc1C#N)O
|
C1=CC(=CC(=C1)O)O
|
c1cc(ccc1C#N)O.C1=CC(=CC(=C1)O)O
| 0
|
c1cc(ccc1C#N)O
|
c1cnccc1/C=C/c2ccncc2
|
c1cc(ccc1C#N)O.c1cnccc1/C=C/c2ccncc2
| 1
|
c1cnccc1C#N
|
c1cnccc1CCc2ccncc2
|
c1cnccc1C#N.c1cnccc1CCc2ccncc2
| 0
|
c1cnccc1C#N
|
c1cc(cc(c1)C#N)C#N
|
c1cnccc1C#N.c1cc(cc(c1)C#N)C#N
| 0
|
c1cnccc1C#N
|
c1cc(ccc1C#N)C#N
|
c1cnccc1C#N.c1cc(ccc1C#N)C#N
| 0
|
c1cnccc1C#N
|
c1ccc2c(c1)cccc2C#N
|
c1cnccc1C#N.c1ccc2c(c1)cccc2C#N
| 0
|
c1cnccc1C#N
|
CCCCCCCCCCCCCCCCO
|
c1cnccc1C#N.CCCCCCCCCCCCCCCCO
| 0
|
c1cnccc1C#N
|
c1ccc2c(c1)cccc2O
|
c1cnccc1C#N.c1ccc2c(c1)cccc2O
| 0
|
c1cnccc1C#N
|
c1cc(cc(c1)O)C#N
|
c1cnccc1C#N.c1cc(cc(c1)O)C#N
| 0
|
c1cnccc1C#N
|
c1cc(cnc1)C#N
|
c1cnccc1C#N.c1cc(cnc1)C#N
| 0
|
c1cnccc1C#N
|
c1cc(cnc1)O
|
c1cnccc1C#N.c1cc(cnc1)O
| 0
|
c1cnccc1C#N
|
C1=CC(=CC=C1C2=CC=C(C=C2)O)O
|
c1cnccc1C#N.C1=CC(=CC=C1C2=CC=C(C=C2)O)O
| 1
|
c1cnccc1C#N
|
c1cnccc1c2ccncc2
|
c1cnccc1C#N.c1cnccc1c2ccncc2
| 0
|
c1cnccc1C#N
|
c1cc(ccc1C#N)O
|
c1cnccc1C#N.c1cc(ccc1C#N)O
| 0
|
c1cnccc1C#N
|
c1ccc(cc1)c2ccncc2
|
c1cnccc1C#N.c1ccc(cc1)c2ccncc2
| 0
|
c1cnccc1C#N
|
c1cc2cnccc2c(c1)O
|
c1cnccc1C#N.c1cc2cnccc2c(c1)O
| 0
|
c1cnccc1C#N
|
C1=C(C=C(C=C1O)O)O
|
c1cnccc1C#N.C1=C(C=C(C=C1O)O)O
| 1
|
c1cnccc1C#N
|
C1=CC(=CC(=C1)O)O
|
c1cnccc1C#N.C1=CC(=CC(=C1)O)O
| 1
|
c1cnccc1C#N
|
c1cnccc1/C=C/c2ccncc2
|
c1cnccc1C#N.c1cnccc1/C=C/c2ccncc2
| 0
|
C1=CC(=CC=C1C(=O)N)O
|
C(CC(=O)O)CC(=O)O
|
C1=CC(=CC=C1C(=O)N)O.C(CC(=O)O)CC(=O)O
| 1
|
C1=CC(=CC=C1C(=O)N)O
|
O=C(O)\C=C/C(=O)O
|
C1=CC(=CC=C1C(=O)N)O.O=C(O)\C=C/C(=O)O
| 1
|
C1=CC(=CC=C1C(=O)N)O
|
O=C(O)CC(O)=O
|
C1=CC(=CC=C1C(=O)N)O.O=C(O)CC(O)=O
| 1
|
C1=CC(=CC=C1C(=O)N)O
|
C(=O)(C(=O)O)O
|
C1=CC(=CC=C1C(=O)N)O.C(=O)(C(=O)O)O
| 1
|
C1=CC(=CC=C1C(=O)N)O
|
C(CCC(=O)O)CCC(=O)O
|
C1=CC(=CC=C1C(=O)N)O.C(CCC(=O)O)CCC(=O)O
| 1
|
C1=CC(=CC=C1C(=O)N)O
|
C(CC(=O)O)C(=O)O
|
C1=CC(=CC=C1C(=O)N)O.C(CC(=O)O)C(=O)O
| 1
|
CC1=CC=C(C=C1)C(=O)N
|
C(=O)(C(=O)O)O
|
CC1=CC=C(C=C1)C(=O)N.C(=O)(C(=O)O)O
| 1
|
CC1=CC=C(C=C1)C(=O)N
|
C(CCCCC(=O)O)CCCC(=O)O
|
CC1=CC=C(C=C1)C(=O)N.C(CCCCC(=O)O)CCCC(=O)O
| 1
|
CC(=O)NC1=NN=C(S1)S(=O)(=O)N
|
c1cc(c(c(c1)O)O)C(=O)O
|
CC(=O)NC1=NN=C(S1)S(=O)(=O)N.c1cc(c(c(c1)O)O)C(=O)O
| 1
|
CC(=O)NC1=NN=C(S1)S(=O)(=O)N
|
c1cc(c(cc1O)O)C(=O)O
|
CC(=O)NC1=NN=C(S1)S(=O)(=O)N.c1cc(c(cc1O)O)C(=O)O
| 0
|
CC(=O)NC1=NN=C(S1)S(=O)(=O)N
|
C1=CC=C(C(=C1)C(=O)N)N
|
CC(=O)NC1=NN=C(S1)S(=O)(=O)N.C1=CC=C(C(=C1)C(=O)N)N
| 1
|
CC(=O)NC1=NN=C(S1)S(=O)(=O)N
|
c1ccc(c(c1)C(=O)O)N
|
CC(=O)NC1=NN=C(S1)S(=O)(=O)N.c1ccc(c(c1)C(=O)O)N
| 0
|
CC(=O)NC1=NN=C(S1)S(=O)(=O)N
|
C1=CC=C(C(=C1)C(=O)N)O
|
CC(=O)NC1=NN=C(S1)S(=O)(=O)N.C1=CC=C(C(=C1)C(=O)N)O
| 1
|
CC(=O)NC1=NN=C(S1)S(=O)(=O)N
|
C1=CNC(=O)C(=C1)C(=O)O
|
CC(=O)NC1=NN=C(S1)S(=O)(=O)N.C1=CNC(=O)C(=C1)C(=O)O
| 0
|
CC(=O)NC1=NN=C(S1)S(=O)(=O)N
|
C1=CC=NC(=C1)C(=O)N
|
CC(=O)NC1=NN=C(S1)S(=O)(=O)N.C1=CC=NC(=C1)C(=O)N
| 1
|
CC(=O)NC1=NN=C(S1)S(=O)(=O)N
|
c1ccnc(c1)C(=O)O
|
CC(=O)NC1=NN=C(S1)S(=O)(=O)N.c1ccnc(c1)C(=O)O
| 0
|
CC(=O)NC1=NN=C(S1)S(=O)(=O)N
|
c1cc(c(cc1C(=O)O)O)O
|
CC(=O)NC1=NN=C(S1)S(=O)(=O)N.c1cc(c(cc1C(=O)O)O)O
| 0
|
CC(=O)NC1=NN=C(S1)S(=O)(=O)N
|
c1c(cc(cc1O)O)C(=O)O
|
CC(=O)NC1=NN=C(S1)S(=O)(=O)N.c1c(cc(cc1O)O)C(=O)O
| 0
|
CC(=O)NC1=NN=C(S1)S(=O)(=O)N
|
C1=CC(=CC(=C1)N)C(=O)N
|
CC(=O)NC1=NN=C(S1)S(=O)(=O)N.C1=CC(=CC(=C1)N)C(=O)N
| 0
|
CC(=O)NC1=NN=C(S1)S(=O)(=O)N
|
c1cc(cc(c1)N)C(=O)O
|
CC(=O)NC1=NN=C(S1)S(=O)(=O)N.c1cc(cc(c1)N)C(=O)O
| 0
|
CC(=O)NC1=NN=C(S1)S(=O)(=O)N
|
c1cc(cc(c1)O)C(=O)N
|
CC(=O)NC1=NN=C(S1)S(=O)(=O)N.c1cc(cc(c1)O)C(=O)N
| 0
|
CC(=O)NC1=NN=C(S1)S(=O)(=O)N
|
c1cc(cc(c1)O)C(=O)O
|
CC(=O)NC1=NN=C(S1)S(=O)(=O)N.c1cc(cc(c1)O)C(=O)O
| 0
|
CC(=O)NC1=NN=C(S1)S(=O)(=O)N
|
c1cc(cnc1)C(=O)O
|
CC(=O)NC1=NN=C(S1)S(=O)(=O)N.c1cc(cnc1)C(=O)O
| 0
|
CC(=O)NC1=NN=C(S1)S(=O)(=O)N
|
C1=CC(=CC=C1C(=O)N)N
|
CC(=O)NC1=NN=C(S1)S(=O)(=O)N.C1=CC(=CC=C1C(=O)N)N
| 0
|
CC(=O)NC1=NN=C(S1)S(=O)(=O)N
|
c1cc(ccc1C(=O)O)N
|
CC(=O)NC1=NN=C(S1)S(=O)(=O)N.c1cc(ccc1C(=O)O)N
| 0
|
CC(=O)NC1=NN=C(S1)S(=O)(=O)N
|
C1=CC(=CC=C1C(=O)N)O
|
CC(=O)NC1=NN=C(S1)S(=O)(=O)N.C1=CC(=CC=C1C(=O)N)O
| 0
|
CC(=O)NC1=NN=C(S1)S(=O)(=O)N
|
c1cc(ccc1C(=O)O)O
|
CC(=O)NC1=NN=C(S1)S(=O)(=O)N.c1cc(ccc1C(=O)O)O
| 1
|
CC(=O)NC1=NN=C(S1)S(=O)(=O)N
|
c1cnccc1C(=O)O
|
CC(=O)NC1=NN=C(S1)S(=O)(=O)N.c1cnccc1C(=O)O
| 0
|
CC(=O)NC1=NN=C(S1)S(=O)(=O)N
|
C(CCC(=O)O)CC(=O)O
|
CC(=O)NC1=NN=C(S1)S(=O)(=O)N.C(CCC(=O)O)CC(=O)O
| 0
|
CC(=O)NC1=NN=C(S1)S(=O)(=O)N
|
C1=CC=C(C=C1)C(=O)O
|
CC(=O)NC1=NN=C(S1)S(=O)(=O)N.C1=CC=C(C=C1)C(=O)O
| 0
|
CC(=O)NC1=NN=C(S1)S(=O)(=O)N
|
CN1C=NC2=C1C(=O)N(C(=O)N2C)C
|
CC(=O)NC1=NN=C(S1)S(=O)(=O)N.CN1C=NC2=C1C(=O)N(C(=O)N2C)C
| 0
|
CC(=O)NC1=NN=C(S1)S(=O)(=O)N
|
CC1(C(CCC1(C)C(=O)O)C(=O)O)C
|
CC(=O)NC1=NN=C(S1)S(=O)(=O)N.CC1(C(CCC1(C)C(=O)O)C(=O)O)C
| 0
|
CC(=O)NC1=NN=C(S1)S(=O)(=O)N
|
OC(=O)CC(O)(C(=O)O)CC(=O)O
|
CC(=O)NC1=NN=C(S1)S(=O)(=O)N.OC(=O)CC(O)(C(=O)O)CC(=O)O
| 0
|
CC(=O)NC1=NN=C(S1)S(=O)(=O)N
|
c1cc(c(cc1O)C(=O)O)O
|
CC(=O)NC1=NN=C(S1)S(=O)(=O)N.c1cc(c(cc1O)C(=O)O)O
| 0
|
CC(=O)NC1=NN=C(S1)S(=O)(=O)N
|
C(CC(=O)O)CC(=O)O
|
CC(=O)NC1=NN=C(S1)S(=O)(=O)N.C(CC(=O)O)CC(=O)O
| 0
|
CC(=O)NC1=NN=C(S1)S(=O)(=O)N
|
c1cnccc1C(=O)N
|
CC(=O)NC1=NN=C(S1)S(=O)(=O)N.c1cnccc1C(=O)N
| 0
|
CC(=O)NC1=NN=C(S1)S(=O)(=O)N
|
c1cnccc1C(=O)N
|
CC(=O)NC1=NN=C(S1)S(=O)(=O)N.c1cnccc1C(=O)N
| 0
|
CC(=O)NC1=NN=C(S1)S(=O)(=O)N
|
O=C(O)CC(O)=O
|
CC(=O)NC1=NN=C(S1)S(=O)(=O)N.O=C(O)CC(O)=O
| 0
|
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