deep-principle/science_biology huggingface dataset:
Task: Matched Molecular Pair (MMP) Reasoning
Property compared: LD50
Target molecule SMILES: S=C=Nc1ccc(Br)cc1, LD50 value: 2.729
Matched molecule SMILES: CN(C)N=Nc1ccc(Br)cc1, LD50 value: 2.732
Comparison: +
Answer: A
Reference: Therapeutics Data Commons LD50
Task: Matched Molecular Pair (MMP) Reasoning
Property compared: LD50
Target molecule SMILES: S=C=Nc1ccc(Br)cc1, LD50 value: 2.729
Matched molecule SMILES: CON(C)C(=O)Nc1ccc(Br)cc1, LD50 value: 2.112
Comparison: -
Answer: B
Reference: Therapeutics Data Commons LD50
Task: Matched Molecular Pair (MMP) Reasoning
Property compared: LD50
Target molecule SMILES: S=C=Nc1ccc(Br)cc1, LD50 value: 2.729
Matched molecule SMILES: Nc1ccc(Br)cc1, LD50 value: 2.577
Comparison: -
Answer: B
Reference: Therapeutics Data Commons LD50
Task: Matched Molecular Pair (MMP) Reasoning
Property compared: LD50
Target molecule SMILES: S=C=Nc1ccc(Br)cc1, LD50 value: 2.729
Matched molecule SMILES: CNN=Nc1ccc(Br)cc1, LD50 value: 2.662
Comparison: -
Answer: B
Reference: Therapeutics Data Commons LD50
Task: Matched Molecular Pair (MMP) Reasoning
Property compared: LD50
Target molecule SMILES: Brc1ccccc1, LD50 value: 1.765
Matched molecule SMILES: C=CC=NNc1ccccc1, LD50 value: 2.32
Comparison: +
Answer: A
Reference: Therapeutics Data Commons LD50
Task: Matched Molecular Pair (MMP) Reasoning
Property compared: LD50
Target molecule SMILES: Brc1ccccc1, LD50 value: 1.765
Matched molecule SMILES: C=Cc1ccccc1, LD50 value: 1.319
Comparison: -
Answer: B
Reference: Therapeutics Data Commons LD50
Task: Matched Molecular Pair (MMP) Reasoning
Property compared: LD50
Target molecule SMILES: Brc1ccccc1, LD50 value: 1.765
Matched molecule SMILES: C=COC(=O)c1ccccc1, LD50 value: 1.659
Comparison: -
Answer: B
Reference: Therapeutics Data Commons LD50
Task: Matched Molecular Pair (MMP) Reasoning
Property compared: LD50
Target molecule SMILES: Brc1ccccc1, LD50 value: 1.765
Matched molecule SMILES: CC(=S)Nc1ccccc1, LD50 value: 1.759
Comparison: -
Answer: B
Reference: Therapeutics Data Commons LD50
Task: Matched Molecular Pair (MMP) Reasoning
Property compared: LD50
Target molecule SMILES: Brc1ccccc1, LD50 value: 1.765
Matched molecule SMILES: CC(C)(O)c1ccccc1, LD50 value: 2.02
Comparison: +
Answer: A
Reference: Therapeutics Data Commons LD50
Task: Matched Molecular Pair (MMP) Reasoning
Property compared: LD50
Target molecule SMILES: Brc1ccccc1, LD50 value: 1.765
Matched molecule SMILES: CC(C)(O)Cc1ccccc1, LD50 value: 2.07
Comparison: +
Answer: A
Reference: Therapeutics Data Commons LD50
Task: Matched Molecular Pair (MMP) Reasoning
Property compared: VDss
Target molecule SMILES: Cc1cccc(C)c1NC(=O)C(C)[NH3+], VDss value: 1.8
Matched molecule SMILES: Cc1cccc(C)c1OCC(C)[NH3+], VDss value: 5.9
Comparison: +
Answer: A
Reference: Therapeutics Data Commons Vdss
Task: Matched Molecular Pair (MMP) Reasoning
Property compared: VDss
Target molecule SMILES: CC(C)Cc1ccc(C(C)C(=O)[O-])cc1, VDss value: 0.15
Matched molecule SMILES: CC(C(=O)[O-])c1ccc(C(=O)c2cccs2)cc1, VDss value: 0.04
Comparison: -
Answer: B
Reference: Therapeutics Data Commons Vdss
Task: Matched Molecular Pair (MMP) Reasoning
Property compared: VDss
Target molecule SMILES: CCCCCCC[NH+](CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1, VDss value: 12
Matched molecule SMILES: CC(C)[NH2+]CC(O)c1ccc(NS(C)(=O)=O)cc1, VDss value: 1.3
Comparison: -
Answer: B
Reference: Therapeutics Data Commons Vdss
Task: Matched Molecular Pair (MMP) Reasoning
Property compared: VDss
Target molecule SMILES: CCCCNC(=O)[N-]S(=O)(=O)c1ccc(C)cc1, VDss value: 0.12
Matched molecule SMILES: Cc1ccc(S(=O)(=O)[N-]C(=O)NN2CC3CCCC3C2)cc1, VDss value: 0.43
Comparison: +
Answer: A
Reference: Therapeutics Data Commons Vdss
Task: Matched Molecular Pair (MMP) Reasoning
Property compared: VDss
Target molecule SMILES: CC(C)NCC(O)c1cc(O)cc(O)c1, VDss value: 6.03
Matched molecule SMILES: CC(C)(C)[NH2+]CC(O)c1cc(O)cc(O)c1, VDss value: 1.5
Comparison: -
Answer: B
Reference: Therapeutics Data Commons Vdss
Task: Matched Molecular Pair (MMP) Reasoning
Property compared: VDss
Target molecule SMILES: 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, VDss value: 0.2
Matched molecule SMILES: CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I, VDss value: 0.16
Comparison: -
Answer: B
Reference: Therapeutics Data Commons Vdss
Task: Matched Molecular Pair (MMP) Reasoning
Property compared: VDss
Target molecule SMILES: CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I, VDss value: 0.16
Matched molecule SMILES: 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, VDss value: 0.2
Comparison: +
Answer: A
Reference: Therapeutics Data Commons Vdss
Task: Matched Molecular Pair (MMP) Reasoning
Property compared: VDss
Target molecule SMILES: CN(C(=O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I, VDss value: 0.23
Matched molecule SMILES: 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, VDss value: 0.2
Comparison: -
Answer: B
Reference: Therapeutics Data Commons Vdss
Task: Matched Molecular Pair (MMP) Reasoning
Property compared: VDss
Target molecule SMILES: CC[NH+](CC)CCNC(=O)c1ccc(NC(C)=O)cc1, VDss value: 1.9
Matched molecule SMILES: CC(=O)Nc1ccc(O)cc1, VDss value: 1
Comparison: -
Answer: B
Reference: Therapeutics Data Commons Vdss
Task: Matched Molecular Pair (MMP) Reasoning
Property compared: VDss
Target molecule SMILES: CC[NH+](CC)CCNC(=O)c1ccc(NC(C)=O)cc1, VDss value: 1.9
Matched molecule SMILES: CC[NH+](CC)CCNC(=O)c1cc(Cl)c(N)cc1OC, VDss value: 3.2
Comparison: +
Answer: A
Reference: Therapeutics Data Commons Vdss