deep-principle/science_biology huggingface dataset:
Task: Property-based Matching
Target molecule (SMILES): S=C=Nc1ccc(Br)cc1
Target LD50: 2.729
Option A: CN(C)N=Nc1ccc(Br)cc1 (LD50 = 2.732)
Option B: O=c1oc2ccccc2c(O)c1C1CC(c2ccc(-c3ccc(Br)cc3)cc2)Cc2ccccc21 (LD50 = 6.515)
Option C: O=c1oc2ccccc2c(O)c1C(CC(O)c1ccc(-c2ccc(Br)cc2)cc1)c1ccccc1 (LD50 = 6.032)
Option D: O=c1sc2ccccc2c(O)c1C1CC(c2ccc(-c3ccc(Br)cc3)cc2)Cc2ccccc21 (LD50 = 5.992)
Answer: A
Reference: Therapeutics Data Commons LD50
Task: Property-based Matching
Target molecule (SMILES): Brc1ccccc1
Target LD50: 1.765
Option A: Clc1c(Cl)c(Cl)c2c(c1Cl)Oc1ccccc1O2 (LD50 = 8.605)
Option B: c1ccc([Si]23OCCN(CCO2)CCO3)cc1 (LD50 = 5.23)
Option C: CC(=O)OC(C)(C)Cc1ccccc1 (LD50 = 1.765)
Option D: O=c1oc2ccccc2c(O)c1C(CC(O)c1ccc(-c2ccc(Br)cc2)cc1)c1ccccc1 (LD50 = 6.032)
Answer: C
Reference: Therapeutics Data Commons LD50
Task: Property-based Matching
Target molecule (SMILES): C=CC(=O)OCCOc1ccccc1
Target LD50: 1.569
Option A: O=C(CF)OCCOC(=O)CF (LD50 = 4.918)
Option B: NCCOCNc1ccccc1 (LD50 = 5.425)
Option C: CC(C)C(=O)OCCc1ccccc1 (LD50 = 1.568)
Option D: O=C(Cc1ccc(-c2ccccc2)cc1)OCCF (LD50 = 4.634)
Answer: C
Reference: Therapeutics Data Commons LD50
Task: Property-based Matching
Target molecule (SMILES): C=CC=NNc1ccccc1
Target LD50: 2.32
Option A: O=C(O)CCC(=O)c1ccc2oc3ccccc3c2c1 (LD50 = 2.32)
Option B: NCCOCNc1ccccc1 (LD50 = 5.425)
Option C: NC(=S)N=NNc1ccc(Cl)c(Cl)c1 (LD50 = 5.396)
Option D: c1ccc(NC[Si]23OCCN(CCO2)CCO3)cc1 (LD50 = 5.932)
Answer: A
Reference: Therapeutics Data Commons LD50
Task: Property-based Matching
Target molecule (SMILES): C=Cc1ccccc1
Target LD50: 1.319
Option A: CC(=Cc1ccccc1)C=C1SC(=S)N(CC(=O)O)C1=O (LD50 = 4.78)
Option B: c1ccc([Si]23OCCN(CCO2)CCO3)cc1 (LD50 = 5.23)
Option C: NC(=S)Nc1ccccc1 (LD50 = 4.705)
Option D: Cc1ccc(C)c(C)c1C (LD50 = 1.321)
Answer: D
Reference: Therapeutics Data Commons LD50
Task: Property-based Matching
Target molecule (SMILES): C=CCOC(=O)c1ccccc1C(=O)OCC=C
Target LD50: 2.505
Option A: O=C(O)Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1 (LD50 = 5.957)
Option B: O=c1oc2ccccc2c(O)c1C(CC(O)c1ccc(-c2ccc(Br)cc2)cc1)c1ccccc1 (LD50 = 6.032)
Option C: Clc1c(Cl)c(Cl)c2c(c1Cl)Oc1ccccc1O2 (LD50 = 8.605)
Option D: CCCCc1ccc(C(=O)c2ccccc2F)cc1 (LD50 = 2.506)
Answer: D
Reference: Therapeutics Data Commons LD50
Task: Property-based Matching
Target molecule (SMILES): C=COC(=O)c1ccccc1
Target LD50: 1.659
Option A: C=C(C)c1ccc(C(C)(C)N=C=O)cc1 (LD50 = 1.66)
Option B: O=C1c2ccccc2C(=O)C1C(=O)C(c1ccccc1)c1ccccc1 (LD50 = 5.356)
Option C: COP(=O)(OC)OCc1ccccc1 (LD50 = 5.084)
Option D: NCCOCNc1ccccc1 (LD50 = 5.425)
Answer: A
Reference: Therapeutics Data Commons LD50
Task: Property-based Matching
Target molecule (SMILES): C=C(C)C(=O)Nc1ccc(Cl)c(Cl)c1
Target LD50: 2.107
Option A: Cc1cc(Cl)cc(Sc2cc(Cl)cc(C)c2O)c1O (LD50 = 5.385)
Option B: NC(=S)N=NNc1ccc(Cl)c(Cl)c1 (LD50 = 5.396)
Option C: Clc1cc2c(cc1Cl)Oc1cc(Cl)c(Cl)cc1O2 (LD50 = 10.207)
Option D: CCCN1CCCC1=Nc1ccc(Cl)c(Cl)c1 (LD50 = 2.107)
Answer: D
Reference: Therapeutics Data Commons LD50
Task: Property-based Matching
Target molecule (SMILES): C=C(C)c1ccccc1
Target LD50: 1.382
Option A: NC(=S)Nc1ccccc1 (LD50 = 4.705)
Option B: COP(=O)(OC)OCc1ccccc1 (LD50 = 5.084)
Option C: Cc1ccc(C)c(C)c1 (LD50 = 1.381)
Option D: C=C(O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O (LD50 = 4.472)
Answer: C
Reference: Therapeutics Data Commons LD50
Task: Property-based Matching
Target molecule (SMILES): CC(=O)CCc1ccc(O)cc1
Target LD50: 2.095
Option A: O=C(OCc1ccccc1)c1ccccc1 (LD50 = 2.096)
Option B: CCOP(=O)(OCC)OC(C)=CSC (LD50 = 5.205)
Option C: O=C1c2ccccc2C(=O)C1C(=O)C(c1ccccc1)c1ccccc1 (LD50 = 5.356)
Option D: O=C(O)Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1 (LD50 = 5.957)
Answer: A
Reference: Therapeutics Data Commons LD50
Task: Property-based Matching
Target molecule (SMILES): O=S(=O)(O)c1cc(O)ccc1O
Target VDss: 0.12
Option A: NC(=[NH2+])c1ccc(OCCCCCOc2ccc(C(N)=[NH2+])cc2)cc1 (VDss = 53)
Option B: O=c1c([O-])c(-c2ccc(O)c(O)c2)oc2cc([O-])cc(O)c12 (VDss = 0.12)
Option C: C[N+]1(C)C2CC(OC(=O)C(O)(c3cccs3)c3cccs3)CC1C1OC12 (VDss = 32)
Option D: CCC1(O)CC(OC2CC(N3CCOCC3)C(O)C(C)O2)c2c(O)c3c(c(O)c2C1O)C(=O)c1cccc(O)c1C3=O (VDss = 20.9)
Answer: B
Reference: Therapeutics Data Commons VDss
Task: Property-based Matching
Target molecule (SMILES): Cc1cccc(C)c1NC(=O)C(C)[NH3+]
Target VDss: 1.8
Option A: Nc1nc(CC(=O)Nc2ccc(CC[NH2+]CC(O)c3ccccc3)cc2)cs1 (VDss = 23.8)
Option B: CC[NH+](CC)CC(=O)Nc1c(C)cccc1C (VDss = 1.8)
Option C: CC(=O)C1(O)Cc2c(O)c3c(c(O)c2C(OC2CC([NH3+])C(O)C(C)O2)C1)C(=O)c1ccccc1C3=O (VDss = 38)
Option D: CCCCCCCCCCCCCCCC(O)C(C)[NH3+] (VDss = 30.7)
Answer: B
Reference: Therapeutics Data Commons VDss
Task: Property-based Matching
Target molecule (SMILES): CC(C)Cc1ccc(C(C)C(=O)[O-])cc1
Target VDss: 0.15
Option A: NC(=[NH2+])c1ccc(OCCCCCOc2ccc(C(N)=[NH2+])cc2)cc1 (VDss = 53)
Option B: CCCCCCCCCCCCCCCC(O)C(C)[NH3+] (VDss = 30.7)
Option C: Nc1nc(CC(=O)Nc2ccc(CC[NH2+]CC(O)c3ccccc3)cc2)cs1 (VDss = 23.8)
Option D: CC(C)C1CCC(C(=O)NC(Cc2ccccc2)C(=O)[O-])CC1 (VDss = 0.15)
Answer: D
Reference: Therapeutics Data Commons VDss
Task: Property-based Matching
Target molecule (SMILES): CCCCCCC[NH+](CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1
Target VDss: 12
Option A: CC[NH+](CC)CCCC(C)Nc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12 (VDss = 45)
Option B: CC[NH+](CC)CCCC(C)Nc1cc[nH+]c2cc(Cl)ccc12 (VDss = 140)
Option C: CC[NH+](CCO)CCCC(C)Nc1cc[nH+]c2cc(Cl)ccc12 (VDss = 700)
Option D: CCC(=O)OC(Cc1ccccc1)(c1ccccc1)C(C)C[NH+](C)C (VDss = 12)
Answer: D
Reference: Therapeutics Data Commons VDss
Task: Property-based Matching
Target molecule (SMILES): CCCCNC(=O)[N-]S(=O)(=O)c1ccc(C)cc1
Target VDss: 0.12
Option A: CCCCCCCCCCCCCCCC(O)C(C)[NH3+] (VDss = 30.7)
Option B: CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCC[NH+](CC)CC)c(I)c1 (VDss = 60)
Option C: CC[NH+](CCO)CCCC(C)Nc1cc[nH+]c2cc(Cl)ccc12 (VDss = 700)
Option D: Cc1ccc(C(=O)c2cc(O)c([O-])c([N+](=O)[O-])c2)cc1 (VDss = 0.12)
Answer: D
Reference: Therapeutics Data Commons VDss
Task: Property-based Matching
Target molecule (SMILES): O=C(/C=C/c1ccccc1)NCCO
Target VDss: 0.11
Option A: CN(C)C(=O)CCSC(SCCC(=O)[O-])c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1 (VDss = 0.11)
Option B: Nc1nc(CC(=O)Nc2ccc(CC[NH2+]CC(O)c3ccccc3)cc2)cs1 (VDss = 23.8)
Option C: C[NH2+]CCC=C1c2ccccc2CCc2ccccc21 (VDss = 22)
Option D: CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCC[NH+](CC)CC)c(I)c1 (VDss = 60)
Answer: A
Reference: Therapeutics Data Commons VDss
Task: Property-based Matching
Target molecule (SMILES): CC(C)NCC(O)c1cc(O)cc(O)c1
Target VDss: 6.03
Option A: CCCCCCCCCCCCCCCC(O)C(C)[NH3+] (VDss = 30.7)
Option B: CC[NH+](CC)CCCC(C)Nc1cc[nH+]c2cc(Cl)ccc12 (VDss = 140)
Option C: CC([NH3+])Cc1ccccc1 (VDss = 6.1)
Option D: CC[NH+](CCO)CCCC(C)Nc1cc[nH+]c2cc(Cl)ccc12 (VDss = 700)
Answer: C
Reference: Therapeutics Data Commons VDss
Task: Property-based Matching
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
Target VDss: 0.2
Option A: COCCn1c2c([n+](Cc3cnccn3)c1C)C(=O)c1ccccc1C2=O (VDss = 23.7)
Option B: CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCC[NH+](CC)CC)c(I)c1 (VDss = 60)
Option C: CC(=O)N(CC(O)CN(C(C)=O)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I (VDss = 0.2)
Option D: CCC1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CC[NH+](C)CC4)cc3OC)nc2N1C1CCCC1 (VDss = 31.2)
Answer: C
Reference: Therapeutics Data Commons VDss
Task: Property-based Matching
Target molecule (SMILES): NC(=O)c1cccc(N)c1
Target VDss: 1.9
Option A: CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCC[NH+](CC)CC)c(I)c1 (VDss = 60)
Option B: Nc1nc(CC(=O)Nc2ccc(CC[NH2+]CC(O)c3ccccc3)cc2)cs1 (VDss = 23.8)
Option C: NC(=[NH2+])c1ccc(OCCCCCOc2ccc(C(N)=[NH2+])cc2)cc1 (VDss = 53)
Option D: CC[NH+](CC)CCNC(=O)c1ccc(NC(C)=O)cc1 (VDss = 1.9)
Answer: D
Reference: Therapeutics Data Commons VDss
Task: Property-based Matching
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
Target VDss: 0.16
Option A: Nc1nc(CC(=O)Nc2ccc(CC[NH2+]CC(O)c3ccccc3)cc2)cs1 (VDss = 23.8)
Option B: C=CCNc1nc(NCC=C)nc(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n1 (VDss = 35.37)
Option C: CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCC[NH+](CC)CC)c(I)c1 (VDss = 60)
Option D: Cc1cnc(C(=O)NCCc2ccc(S(=O)(=O)[N-]C(=O)NC3CCCCC3)cc2)cn1 (VDss = 0.16)
Answer: D
Reference: Therapeutics Data Commons VDss