Datasets:
Derify
/
cocrystal-classification

Dataset card Data Studio Files
xet
Community
1
smiles_a
string
smiles_b
string
smiles
string
label
int64
CC(=O)NC1=NN=C(S1)S(=O)(=O)N
c1cc(cnc1)C(=O)N
CC(=O)NC1=NN=C(S1)S(=O)(=O)N.c1cc(cnc1)C(=O)N
1
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
C(=O)(C(=O)O)O
CC(=O)NC1=NN=C(S1)S(=O)(=O)N.C(=O)(C(=O)O)O
0
CC(=O)NC1=NN=C(S1)S(=O)(=O)N
C1=CC=C2C(=C1)C(=O)NS2(=O)=O
CC(=O)NC1=NN=C(S1)S(=O)(=O)N.C1=CC=C2C(=C1)C(=O)NS2(=O)=O
0
CC(=O)NC1=NN=C(S1)S(=O)(=O)N
c1ccc(c(c1)C(=O)O)O
CC(=O)NC1=NN=C(S1)S(=O)(=O)N.c1ccc(c(c1)C(=O)O)O
0
CC(=O)NC1=NN=C(S1)S(=O)(=O)N
C(CC(=O)O)C(=O)O
CC(=O)NC1=NN=C(S1)S(=O)(=O)N.C(CC(=O)O)C(=O)O
0
C(CCC(=O)O)CC(=O)O
C[C@@H]([C@@H](c1ccccc1)O)NC
C(CCC(=O)O)CC(=O)O.C[C@@H]([C@@H](c1ccccc1)O)NC
1
C(CCC(=O)O)CC(=O)O
c1ccc2c(c1)CCN3[C@@H]2CN(CC3=O)C(=O)C4CCCCC4
C(CCC(=O)O)CC(=O)O.c1ccc2c(c1)CCN3[C@@H]2CN(CC3=O)C(=O)C4CCCCC4
1
C(CCC(=O)O)CC(=O)O
C1=NN=C(S1)N
C(CCC(=O)O)CC(=O)O.C1=NN=C(S1)N
1
C(CCC(=O)O)CC(=O)O
Cc1cc(nc(n1)N)C
C(CCC(=O)O)CC(=O)O.Cc1cc(nc(n1)N)C
1
C(CCC(=O)O)CC(=O)O
Cc1cccc2c1nc(s2)N
C(CCC(=O)O)CC(=O)O.Cc1cccc2c1nc(s2)N
1
C(CCC(=O)O)CC(=O)O
Cc1ccc2c(c1)sc(n2)N
C(CCC(=O)O)CC(=O)O.Cc1ccc2c(c1)sc(n2)N
1
C(CCC(=O)O)CC(=O)O
CC1=NC=CN1
C(CCC(=O)O)CC(=O)O.CC1=NC=CN1
1
C(CCC(=O)O)CC(=O)O
C1=CC(=O)NC=C1
C(CCC(=O)O)CC(=O)O.C1=CC(=O)NC=C1
1
C(CCC(=O)O)CC(=O)O
c1cnccc1N=Nc2ccncc2
C(CCC(=O)O)CC(=O)O.c1cnccc1N=Nc2ccncc2
1
C(CCC(=O)O)CC(=O)O
C1=CC(=O)NC=C1Cl
C(CCC(=O)O)CC(=O)O.C1=CC(=O)NC=C1Cl
1
C(CCC(=O)O)CC(=O)O
c1cc(ccc1c2nc(nc(n2)N)N)Cl
C(CCC(=O)O)CC(=O)O.c1cc(ccc1c2nc(nc(n2)N)N)Cl
1
C(CCC(=O)O)CC(=O)O
C(CCCC(=O)O)CCCC(=O)O
C(CCC(=O)O)CC(=O)O.C(CCCC(=O)O)CCCC(=O)O
0
C(CCC(=O)O)CC(=O)O
c1ccc(cc1)c2nc(nc(n2)N)N
C(CCC(=O)O)CC(=O)O.c1ccc(cc1)c2nc(nc(n2)N)N
1
C(CCC(=O)O)CC(=O)O
CN1C=NC2=C1C(=O)N(C(=O)N2C)C
C(CCC(=O)O)CC(=O)O.CN1C=NC2=C1C(=O)N(C(=O)N2C)C
1
C(CCC(=O)O)CC(=O)O
c1ccc2c(c1)C=Cc3ccccc3N2C(=N)O
C(CCC(=O)O)CC(=O)O.c1ccc2c(c1)C=Cc3ccccc3N2C(=N)O
1
C(CCC(=O)O)CC(=O)O
c1ccc(cc1)C(c2ccccc2)(c3ccccc3Cl)n4ccnc4
C(CCC(=O)O)CC(=O)O.c1ccc(cc1)C(c2ccccc2)(c3ccccc3Cl)n4ccnc4
1
C(CCC(=O)O)CC(=O)O
C1=C(NC(=O)N=C1)N
C(CCC(=O)O)CC(=O)O.C1=C(NC(=O)N=C1)N
1
C(CCC(=O)O)CC(=O)O
Cc1cc(cc(c1Oc2c(c(nc(n2)Nc3ccc(cc3)C#N)N)Br)C)C#N
C(CCC(=O)O)CC(=O)O.Cc1cc(cc(c1Oc2c(c(nc(n2)Nc3ccc(cc3)C#N)N)Br)C)C#N
1
C(CCC(=O)O)CC(=O)O
C(CC(=O)O)CC(=O)O
C(CCC(=O)O)CC(=O)O.C(CC(=O)O)CC(=O)O
0
C(CCC(=O)O)CC(=O)O
C1CNC(=O)N1
C(CCC(=O)O)CC(=O)O.C1CNC(=O)N1
1
C(CCC(=O)O)CC(=O)O
CC(C)Cn1cnc2c1c3ccccc3nc2N
C(CCC(=O)O)CC(=O)O.CC(C)Cn1cnc2c1c3ccccc3nc2N
1
C(CCC(=O)O)CC(=O)O
c1cnccc1C(=O)NN
C(CCC(=O)O)CC(=O)O.c1cnccc1C(=O)NN
1
C(CCC(=O)O)CC(=O)O
CC[C@@H](C(=O)N)N1CCCC1=O
C(CCC(=O)O)CC(=O)O.CC[C@@H](C(=O)N)N1CCCC1=O
0
C(CCC(=O)O)CC(=O)O
c1(nc(nc(n1)N)N)N
C(CCC(=O)O)CC(=O)O.c1(nc(nc(n1)N)N)N
1
C(CCC(=O)O)CC(=O)O
C1CCN(CC1)C2=NC(=N)N(C(=C2)N)O
C(CCC(=O)O)CC(=O)O.C1CCN(CC1)C2=NC(=N)N(C(=C2)N)O
1
C(CCC(=O)O)CC(=O)O
CC(=O)NCc1ccncc1
C(CCC(=O)O)CC(=O)O.CC(=O)NCc1ccncc1
1
C(CCC(=O)O)CC(=O)O
CC(=NNC(=O)C1=CN=CC=C1)C
C(CCC(=O)O)CC(=O)O.CC(=NNC(=O)C1=CN=CC=C1)C
1
C(CCC(=O)O)CC(=O)O
c1ccnc(c1)NC(=O)c2ccncc2
C(CCC(=O)O)CC(=O)O.c1ccnc(c1)NC(=O)c2ccncc2
1
C(CCC(=O)O)CC(=O)O
c1ccnc(c1)NC(=O)c2cccnc2
C(CCC(=O)O)CC(=O)O.c1ccnc(c1)NC(=O)c2cccnc2
1
C(CCC(=O)O)CC(=O)O
c1ccc2ccccc2c1
C(CCC(=O)O)CC(=O)O.c1ccc2ccccc2c1
0
C(CCC(=O)O)CC(=O)O
c1cc(cnc1)C(=O)N
C(CCC(=O)O)CC(=O)O.c1cc(cnc1)C(=O)N
1
C(CCC(=O)O)CC(=O)O
c1cc(cnc1)C(=O)NN
C(CCC(=O)O)CC(=O)O.c1cc(cnc1)C(=O)NN
1
C(CCC(=O)O)CC(=O)O
CCCCCCCCCCCCCCCCCC(=O)O
C(CCC(=O)O)CC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O
0
C(CCC(=O)O)CC(=O)O
c1cnc(cn1)N
C(CCC(=O)O)CC(=O)O.c1cnc(cn1)N
1
C(CCC(=O)O)CC(=O)O
c1cnccn1
C(CCC(=O)O)CC(=O)O.c1cnccn1
1
C(CCC(=O)O)CC(=O)O
C(CCCC(=O)O)CCC(=O)O
C(CCC(=O)O)CC(=O)O.C(CCCC(=O)O)CCC(=O)O
0
C(CCC(=O)O)CC(=O)O
C(=O)(N)N
C(CCC(=O)O)CC(=O)O.C(=O)(N)N
1
C(CCCC(=O)O)CCCC(=O)O
CC(C)(CC(=O)O)C(=O)O
C(CCCC(=O)O)CCCC(=O)O.CC(C)(CC(=O)O)C(=O)O
0
C(CCCC(=O)O)CCCC(=O)O
CC(C(C(=O)O)C)C(=O)O
C(CCCC(=O)O)CCCC(=O)O.CC(C(C(=O)O)C)C(=O)O
0
C(CCCC(=O)O)CCCC(=O)O
Cc1ccc2c(c1)sc(n2)N
C(CCCC(=O)O)CCCC(=O)O.Cc1ccc2c(c1)sc(n2)N
1
C(CCCC(=O)O)CCCC(=O)O
C1=CC=C2C(=C1)N=C(S2)N
C(CCCC(=O)O)CCCC(=O)O.C1=CC=C2C(=C1)N=C(S2)N
1
C(CCCC(=O)O)CCCC(=O)O
C1=CC(=O)NC=C1
C(CCCC(=O)O)CCCC(=O)O.C1=CC(=O)NC=C1
1
C(CCCC(=O)O)CCCC(=O)O
CC(CCCC(=O)O)CC(=O)O
C(CCCC(=O)O)CCCC(=O)O.CC(CCCC(=O)O)CC(=O)O
0
C(CCCC(=O)O)CCCC(=O)O
c1cnccc1CCc2ccncc2
C(CCCC(=O)O)CCCC(=O)O.c1cnccc1CCc2ccncc2
1
C(CCCC(=O)O)CCCC(=O)O
c1cc(cnc1)C(=O)N
C(CCCC(=O)O)CCCC(=O)O.c1cc(cnc1)C(=O)N
1
C(CCCC(=O)O)CCCC(=O)O
c1cnc(cn1)N
C(CCCC(=O)O)CCCC(=O)O.c1cnc(cn1)N
1
C(CCCC(=O)O)CCCC(=O)O
C(CCCCC(=O)O)CCCC(=O)O
C(CCCC(=O)O)CCCC(=O)O.C(CCCCC(=O)O)CCCC(=O)O
0
C(CCCC(=O)O)CCCC(=O)O
C(CCCC(=O)O)CCC(=O)O
C(CCCC(=O)O)CCCC(=O)O.C(CCCC(=O)O)CCC(=O)O
0
c1ccc(cc1)C(=O)N
c1c(cc(c(c1O)C(=O)O)O)O
c1ccc(cc1)C(=O)N.c1c(cc(c(c1O)C(=O)O)O)O
0
c1ccc(cc1)C(=O)N
c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])C(=O)O
c1ccc(cc1)C(=O)N.c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])C(=O)O
1
c1ccc(cc1)C(=O)N
c1cc(c(cc1C(=O)O)[N+](=O)[O-])N
c1ccc(cc1)C(=O)N.c1cc(c(cc1C(=O)O)[N+](=O)[O-])N
0
c1ccc(cc1)C(=O)N
c1cc(c(cc1C(=O)O)[N+](=O)[O-])O
c1ccc(cc1)C(=O)N.c1cc(c(cc1C(=O)O)[N+](=O)[O-])O
1
c1ccc(cc1)C(=O)N
CC1(C(CCC1(C)C(=O)O)C(=O)O)C
c1ccc(cc1)C(=O)N.CC1(C(CCC1(C)C(=O)O)C(=O)O)C
0
c1ccc(cc1)C(=O)N
c1c2c(cc(c1Cl)S(=O)(=O)N)S(=O)(=O)N=CN2
c1ccc(cc1)C(=O)N.c1c2c(cc(c1Cl)S(=O)(=O)N)S(=O)(=O)N=CN2
1
c1ccc(cc1)C(=O)N
c1ccc(cc1)/C=C/C(=O)O
c1ccc(cc1)C(=O)N.c1ccc(cc1)/C=C/C(=O)O
0
c1ccc(cc1)C(=O)N
c1ccc(cc1)CS(=O)Cc2ccccc2
c1ccc(cc1)C(=O)N.c1ccc(cc1)CS(=O)Cc2ccccc2
1
c1ccc(cc1)C(=O)N
CC(c1ccc(c(c1)F)c2ccccc2)C(=O)O
c1ccc(cc1)C(=O)N.CC(c1ccc(c(c1)F)c2ccccc2)C(=O)O
1
c1ccc(cc1)C(=O)N
C(=C/C(=O)O)\C(=O)O
c1ccc(cc1)C(=O)N.C(=C/C(=O)O)\C(=O)O
1
c1ccc(cc1)C(=O)N
c1(c(c(c(c(c1F)F)F)F)F)C(=O)O
c1ccc(cc1)C(=O)N.c1(c(c(c(c(c1F)F)F)F)F)C(=O)O
1
c1ccc(cc1)C(=O)N
CCCN(CCC)S(=O)(=O)c1ccc(cc1)C(=O)O
c1ccc(cc1)C(=O)N.CCCN(CCC)S(=O)(=O)c1ccc(cc1)C(=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
C(CC(=O)O)C(=O)O
c1ccc(cc1)C(=O)N.C(CC(=O)O)C(=O)O
1
O=C(O)c1ccccc1
CC(C(C(=O)O)C)C(=O)O
O=C(O)c1ccccc1.CC(C(C(=O)O)C)C(=O)O
0
O=C(O)c1ccccc1
CC(CCCC(=O)O)CC(=O)O
O=C(O)c1ccccc1.CC(CCCC(=O)O)CC(=O)O
0
O=C(O)c1ccccc1
C(CCC(=O)O)CC(=O)O
O=C(O)c1ccccc1.C(CCC(=O)O)CC(=O)O
0
O=C(O)c1ccccc1
C(CC(=O)O)CC(=O)O
O=C(O)c1ccccc1.C(CC(=O)O)CC(=O)O
0
O=C(O)c1ccccc1
c1cnccc1C(=O)N
O=C(O)c1ccccc1.c1cnccc1C(=O)N
1
O=C(O)c1ccccc1
O=C(O)CC(O)=O
O=C(O)c1ccccc1.O=C(O)CC(O)=O
0
O=C(O)c1ccccc1
C(=O)(C(=O)O)O
O=C(O)c1ccccc1.C(=O)(C(=O)O)O
0
O=C(O)c1ccccc1
C(CCC(=O)O)CCC(=O)O
O=C(O)c1ccccc1.C(CCC(=O)O)CCC(=O)O
0
O=C(O)c1ccccc1
C(CC(=O)O)C(=O)O
O=C(O)c1ccccc1.C(CC(=O)O)C(=O)O
0
CC(CS(=O)(=O)c1ccc(cc1)F)(C(=O)Nc2ccc(c(c2)C(F)(F)F)C#N)O
c1cnccc1CCc2ccncc2
CC(CS(=O)(=O)c1ccc(cc1)F)(C(=O)Nc2ccc(c(c2)C(F)(F)F)C#N)O.c1cnccc1CCc2ccncc2
0
CC(CS(=O)(=O)c1ccc(cc1)F)(C(=O)Nc2ccc(c(c2)C(F)(F)F)C#N)O
c1cc(cc(c1)C#N)C#N
CC(CS(=O)(=O)c1ccc(cc1)F)(C(=O)Nc2ccc(c(c2)C(F)(F)F)C#N)O.c1cc(cc(c1)C#N)C#N
0
CC(CS(=O)(=O)c1ccc(cc1)F)(C(=O)Nc2ccc(c(c2)C(F)(F)F)C#N)O
c1cc(ccc1C#N)C#N
CC(CS(=O)(=O)c1ccc(cc1)F)(C(=O)Nc2ccc(c(c2)C(F)(F)F)C#N)O.c1cc(ccc1C#N)C#N
0
CC(CS(=O)(=O)c1ccc(cc1)F)(C(=O)Nc2ccc(c(c2)C(F)(F)F)C#N)O
c1ccc2c(c1)cccc2C#N
CC(CS(=O)(=O)c1ccc(cc1)F)(C(=O)Nc2ccc(c(c2)C(F)(F)F)C#N)O.c1ccc2c(c1)cccc2C#N
0
CC(CS(=O)(=O)c1ccc(cc1)F)(C(=O)Nc2ccc(c(c2)C(F)(F)F)C#N)O
CCCCCCCCCCCCCCCCO
CC(CS(=O)(=O)c1ccc(cc1)F)(C(=O)Nc2ccc(c(c2)C(F)(F)F)C#N)O.CCCCCCCCCCCCCCCCO
0
CC(CS(=O)(=O)c1ccc(cc1)F)(C(=O)Nc2ccc(c(c2)C(F)(F)F)C#N)O
c1ccc2c(c1)cccc2O
CC(CS(=O)(=O)c1ccc(cc1)F)(C(=O)Nc2ccc(c(c2)C(F)(F)F)C#N)O.c1ccc2c(c1)cccc2O
0
CC(CS(=O)(=O)c1ccc(cc1)F)(C(=O)Nc2ccc(c(c2)C(F)(F)F)C#N)O
c1cc(cc(c1)O)C#N
CC(CS(=O)(=O)c1ccc(cc1)F)(C(=O)Nc2ccc(c(c2)C(F)(F)F)C#N)O.c1cc(cc(c1)O)C#N
0
CC(CS(=O)(=O)c1ccc(cc1)F)(C(=O)Nc2ccc(c(c2)C(F)(F)F)C#N)O
c1cc(cnc1)C#N
CC(CS(=O)(=O)c1ccc(cc1)F)(C(=O)Nc2ccc(c(c2)C(F)(F)F)C#N)O.c1cc(cnc1)C#N
0
CC(CS(=O)(=O)c1ccc(cc1)F)(C(=O)Nc2ccc(c(c2)C(F)(F)F)C#N)O
c1cc(cnc1)O
CC(CS(=O)(=O)c1ccc(cc1)F)(C(=O)Nc2ccc(c(c2)C(F)(F)F)C#N)O.c1cc(cnc1)O
0
CC(CS(=O)(=O)c1ccc(cc1)F)(C(=O)Nc2ccc(c(c2)C(F)(F)F)C#N)O
C1=CC(=CC=C1C2=CC=C(C=C2)O)O
CC(CS(=O)(=O)c1ccc(cc1)F)(C(=O)Nc2ccc(c(c2)C(F)(F)F)C#N)O.C1=CC(=CC=C1C2=CC=C(C=C2)O)O
0
CC(CS(=O)(=O)c1ccc(cc1)F)(C(=O)Nc2ccc(c(c2)C(F)(F)F)C#N)O
c1cnccc1c2ccncc2
CC(CS(=O)(=O)c1ccc(cc1)F)(C(=O)Nc2ccc(c(c2)C(F)(F)F)C#N)O.c1cnccc1c2ccncc2
1
CC(CS(=O)(=O)c1ccc(cc1)F)(C(=O)Nc2ccc(c(c2)C(F)(F)F)C#N)O
c1cc(ccc1C#N)O
CC(CS(=O)(=O)c1ccc(cc1)F)(C(=O)Nc2ccc(c(c2)C(F)(F)F)C#N)O.c1cc(ccc1C#N)O
0
CC(CS(=O)(=O)c1ccc(cc1)F)(C(=O)Nc2ccc(c(c2)C(F)(F)F)C#N)O
c1cnccc1C#N
CC(CS(=O)(=O)c1ccc(cc1)F)(C(=O)Nc2ccc(c(c2)C(F)(F)F)C#N)O.c1cnccc1C#N
0
CC(CS(=O)(=O)c1ccc(cc1)F)(C(=O)Nc2ccc(c(c2)C(F)(F)F)C#N)O
c1ccc(cc1)c2ccncc2
CC(CS(=O)(=O)c1ccc(cc1)F)(C(=O)Nc2ccc(c(c2)C(F)(F)F)C#N)O.c1ccc(cc1)c2ccncc2
0
CC(CS(=O)(=O)c1ccc(cc1)F)(C(=O)Nc2ccc(c(c2)C(F)(F)F)C#N)O
c1cc2cnccc2c(c1)O
CC(CS(=O)(=O)c1ccc(cc1)F)(C(=O)Nc2ccc(c(c2)C(F)(F)F)C#N)O.c1cc2cnccc2c(c1)O
0
CC(CS(=O)(=O)c1ccc(cc1)F)(C(=O)Nc2ccc(c(c2)C(F)(F)F)C#N)O
C1=C(C=C(C=C1O)O)O
CC(CS(=O)(=O)c1ccc(cc1)F)(C(=O)Nc2ccc(c(c2)C(F)(F)F)C#N)O.C1=C(C=C(C=C1O)O)O
0
CC(CS(=O)(=O)c1ccc(cc1)F)(C(=O)Nc2ccc(c(c2)C(F)(F)F)C#N)O
C1=CC(=CC(=C1)O)O
CC(CS(=O)(=O)c1ccc(cc1)F)(C(=O)Nc2ccc(c(c2)C(F)(F)F)C#N)O.C1=CC(=CC(=C1)O)O
0
CC(CS(=O)(=O)c1ccc(cc1)F)(C(=O)Nc2ccc(c(c2)C(F)(F)F)C#N)O
c1cnccc1/C=C/c2ccncc2
CC(CS(=O)(=O)c1ccc(cc1)F)(C(=O)Nc2ccc(c(c2)C(F)(F)F)C#N)O.c1cnccc1/C=C/c2ccncc2
1
CC1=CC=C(C=C1)C2=CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C(F)(F)F
C(CCC(=O)O)CC(=O)O
CC1=CC=C(C=C1)C2=CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C(F)(F)F.C(CCC(=O)O)CC(=O)O
0
CC1=CC=C(C=C1)C2=CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C(F)(F)F
C1CC(=O)NC1
CC1=CC=C(C=C1)C2=CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C(F)(F)F.C1CC(=O)NC1
1
CC1=CC=C(C=C1)C2=CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C(F)(F)F
c1cc(cnc1)C(=O)N
CC1=CC=C(C=C1)C2=CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C(F)(F)F.c1cc(cnc1)C(=O)N
1
c1ccc(c(c1)CC(=O)O)Nc2c(cccc2Cl)Cl
c1c(cnc(c1Br)N)Br
c1ccc(c(c1)CC(=O)O)Nc2c(cccc2Cl)Cl.c1c(cnc(c1Br)N)Br
1
c1ccc(c(c1)CC(=O)O)Nc2c(cccc2Cl)Cl
Cc1cc(nc(n1)N)C
c1ccc(c(c1)CC(=O)O)Nc2c(cccc2Cl)Cl.Cc1cc(nc(n1)N)C
1