| TARGET_SMILES,PROPERTY_VALUE,PROPERTY_TYPE,MATCH_SMILES,MATCH_VALUE,COMPARE,Answer,Domain,Difficulty,Type,Task,Reference | |
| S=C=Nc1ccc(Br)cc1,2.729,LD50,CN(C)N=Nc1ccc(Br)cc1,2.732,+,A,Biology,hard,Advance Reasoning,Matched Molecular Pair (MMP) Reasoning,Therapeutics Data Commons LD50 | |
| S=C=Nc1ccc(Br)cc1,2.729,LD50,CON(C)C(=O)Nc1ccc(Br)cc1,2.112,-,B,Biology,hard,Advance Reasoning,Matched Molecular Pair (MMP) Reasoning,Therapeutics Data Commons LD50 | |
| S=C=Nc1ccc(Br)cc1,2.729,LD50,Nc1ccc(Br)cc1,2.577,-,B,Biology,hard,Advance Reasoning,Matched Molecular Pair (MMP) Reasoning,Therapeutics Data Commons LD50 | |
| S=C=Nc1ccc(Br)cc1,2.729,LD50,CNN=Nc1ccc(Br)cc1,2.662,-,B,Biology,hard,Advance Reasoning,Matched Molecular Pair (MMP) Reasoning,Therapeutics Data Commons LD50 | |
| Brc1ccccc1,1.765,LD50,C=CC=NNc1ccccc1,2.32,+,A,Biology,hard,Advance Reasoning,Matched Molecular Pair (MMP) Reasoning,Therapeutics Data Commons LD50 | |
| Brc1ccccc1,1.765,LD50,C=Cc1ccccc1,1.319,-,B,Biology,hard,Advance Reasoning,Matched Molecular Pair (MMP) Reasoning,Therapeutics Data Commons LD50 | |
| Brc1ccccc1,1.765,LD50,C=COC(=O)c1ccccc1,1.659,-,B,Biology,hard,Advance Reasoning,Matched Molecular Pair (MMP) Reasoning,Therapeutics Data Commons LD50 | |
| Brc1ccccc1,1.765,LD50,CC(=S)Nc1ccccc1,1.759,-,B,Biology,hard,Advance Reasoning,Matched Molecular Pair (MMP) Reasoning,Therapeutics Data Commons LD50 | |
| Brc1ccccc1,1.765,LD50,CC(C)(O)c1ccccc1,2.02,+,A,Biology,hard,Advance Reasoning,Matched Molecular Pair (MMP) Reasoning,Therapeutics Data Commons LD50 | |
| Brc1ccccc1,1.765,LD50,CC(C)(O)Cc1ccccc1,2.07,+,A,Biology,hard,Advance Reasoning,Matched Molecular Pair (MMP) Reasoning,Therapeutics Data Commons LD50 | |
| Cc1cccc(C)c1NC(=O)C(C)[NH3+],1.8,VDss,Cc1cccc(C)c1OCC(C)[NH3+],5.9,+,A,Biology,hard,Advance Reasoning,Matched Molecular Pair (MMP) Reasoning,Therapeutics Data Commons Vdss | |
| CC(C)Cc1ccc(C(C)C(=O)[O-])cc1,0.15,VDss,CC(C(=O)[O-])c1ccc(C(=O)c2cccs2)cc1,0.04,-,B,Biology,hard,Advance Reasoning,Matched Molecular Pair (MMP) Reasoning,Therapeutics Data Commons Vdss | |
| CCCCCCC[NH+](CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1,12,VDss,CC(C)[NH2+]CC(O)c1ccc(NS(C)(=O)=O)cc1,1.3,-,B,Biology,hard,Advance Reasoning,Matched Molecular Pair (MMP) Reasoning,Therapeutics Data Commons Vdss | |
| CCCCNC(=O)[N-]S(=O)(=O)c1ccc(C)cc1,0.12,VDss,Cc1ccc(S(=O)(=O)[N-]C(=O)NN2CC3CCCC3C2)cc1,0.43,+,A,Biology,hard,Advance Reasoning,Matched Molecular Pair (MMP) Reasoning,Therapeutics Data Commons Vdss | |
| CC(C)NCC(O)c1cc(O)cc(O)c1,6.03,VDss,CC(C)(C)[NH2+]CC(O)c1cc(O)cc(O)c1,1.5,-,B,Biology,hard,Advance Reasoning,Matched Molecular Pair (MMP) Reasoning,Therapeutics Data Commons Vdss | |
| COC[C@@H](O)CN(C(C)=O)c1c(I)c(C(=O)NC[C@H](O)CO)c(I)c(C(=O)NC[C@H](O)CO)c1I,0.2,VDss,CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,0.16,-,B,Biology,hard,Advance Reasoning,Matched Molecular Pair (MMP) Reasoning,Therapeutics Data Commons Vdss | |
| CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,0.16,VDss,COC[C@@H](O)CN(C(C)=O)c1c(I)c(C(=O)NC[C@H](O)CO)c(I)c(C(=O)NC[C@H](O)CO)c1I,0.2,+,A,Biology,hard,Advance Reasoning,Matched Molecular Pair (MMP) Reasoning,Therapeutics Data Commons Vdss | |
| CN(C(=O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,0.23,VDss,COC[C@@H](O)CN(C(C)=O)c1c(I)c(C(=O)NC[C@H](O)CO)c(I)c(C(=O)NC[C@H](O)CO)c1I,0.2,-,B,Biology,hard,Advance Reasoning,Matched Molecular Pair (MMP) Reasoning,Therapeutics Data Commons Vdss | |
| CC[NH+](CC)CCNC(=O)c1ccc(NC(C)=O)cc1,1.9,VDss,CC(=O)Nc1ccc(O)cc1,1,-,B,Biology,hard,Advance Reasoning,Matched Molecular Pair (MMP) Reasoning,Therapeutics Data Commons Vdss | |
| CC[NH+](CC)CCNC(=O)c1ccc(NC(C)=O)cc1,1.9,VDss,CC[NH+](CC)CCNC(=O)c1cc(Cl)c(N)cc1OC,3.2,+,A,Biology,hard,Advance Reasoning,Matched Molecular Pair (MMP) Reasoning,Therapeutics Data Commons Vdss | |