Datasets:

molvision
/

BBBP-V-Train

Question stringlengths 580 977	Answer stringclasses 2 values	TargetMolecule stringlengths 3 400	SampleMethod stringclasses 1 value	SampleRep stringclasses 1 value
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge. Task Description: Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consi...	<boolean>Yes</boolean>	C1=C(C#N)C=CC3=C1C4=C(C2=C(C=CC=C2)S3)CCN(CC4)C	random	smiles
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge. Task Description: Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consi...	<boolean>No</boolean>	COc1ccc2n(c(C)c(CC(O)=O)c2c1)C(=O)c3ccc(Cl)cc3	random	smiles
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge. Task Description: Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consi...	<boolean>Yes</boolean>	[C@@]34(F)C(C2C(C1(N=C(OC1C2)C)C(=O)COC(=O)C)(CC3O)C)CCC5=CC(=O)C=CC45C	random	smiles
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge. Task Description: Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consi...	<boolean>Yes</boolean>	[C@@H](CN2CCN(C1=CC=CC=CC1=O)CC2)(C3=CC(=C(OC)C=C3)OC)O	random	smiles
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge. Task Description: Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consi...	<boolean>Yes</boolean>	[C@@]125C3=C4C[C@H]([C@@]1(CCC([C@@H]2OC3=C(C=C4)O)=O)O)N(CCOC)CC5	random	smiles
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge. Task Description: Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consi...	<boolean>Yes</boolean>	CNC(NC(C(Cl)(Cl)Cl)O)=O	random	smiles
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge. Task Description: Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consi...	<boolean>Yes</boolean>	C3=C(N2CCN(C\C=C\C1=CC=CC=C1)CC2)N=NC(=C3)Cl	random	smiles
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge. Task Description: Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consi...	<boolean>No</boolean>	n1c(csc1\[NH]=C(\N)N)c1cccc(c1)N\C(NC)=[NH]\C#N	random	smiles
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge. Task Description: Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consi...	<boolean>No</boolean>	O.O.CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](N)c3ccccc3)C2=O)C(O)=O	random	smiles
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge. Task Description: Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consi...	<boolean>Yes</boolean>	C2=C(C1=CC=NC=C1)OC3=C2C=CC=C3	random	smiles
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge. Task Description: Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consi...	<boolean>Yes</boolean>	C3=C(C(O)(C1=CC=CC=C1)C2CCNCC2)C=CC=C3	random	smiles
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge. Task Description: Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consi...	<boolean>Yes</boolean>	C(SC1=NSN=C1C2=CCCN(C2)C)CCCCC	random	smiles
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge. Task Description: Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consi...	<boolean>Yes</boolean>	c1cc(ncc1)CSCCNc1c(cc[nH]1)[N+](=O)[O-]	random	smiles
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge. Task Description: Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consi...	<boolean>No</boolean>	CCNCC(O)c1cccc(O)c1	random	smiles
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge. Task Description: Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consi...	<boolean>Yes</boolean>	[C@H]24[C@H]1[C@@]([C@](C(COC(C)=O)=O)(O)CC1)(CC([C@@H]2[C@@]3(C(=CC(=O)C=C3)[C@H](C4)Cl)C)=O)C	random	smiles
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge. Task Description: Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consi...	<boolean>Yes</boolean>	CN2C(Cc1ccccc1N=C2C)c3ccccc3	random	smiles
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge. Task Description: Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consi...	<boolean>Yes</boolean>	[C@@]126C3=C4C[C@H]([C@@H]1C=C[C@@H]([C@@H]2OC3=C(C=C4)OCC5=CC=CC=C5)OC(CCCCCCCCCCCCC)=O)N(CC6)C	random	smiles
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge. Task Description: Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consi...	<boolean>Yes</boolean>	NC(=O)OCCCc1ccccc1	random	smiles
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge. Task Description: Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consi...	<boolean>Yes</boolean>	CN(C)CCC=C1c2ccccc2CCc3ccccc13	random	smiles
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge. Task Description: Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consi...	<boolean>No</boolean>	CC1(C)SC2C(NC(=O)CSc3ccccc3)C(=O)N2C1C(O)=O	random	smiles
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge. Task Description: Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consi...	<boolean>Yes</boolean>	CCCC(C)CC	random	smiles
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge. Task Description: Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consi...	<boolean>Yes</boolean>	CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4cc5c(CN(C)C)c(O)ccc5nc34)C2=O	random	smiles
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge. Task Description: Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consi...	<boolean>Yes</boolean>	CN1C(=O)CC(=O)N(c2ccccc2)c3cc(Cl)ccc13	random	smiles
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge. Task Description: Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consi...	<boolean>Yes</boolean>	C(NCC(N)=O)CCCC	random	smiles
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge. Task Description: Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consi...	<boolean>Yes</boolean>	C2=C(C1(C(N(C(=O)N(C1=O)CC(COCCCC)OC(N)=O)CC(COCCCC)OC(N)=O)=O)CC)C=CC=C2	random	smiles
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge. Task Description: Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consi...	<boolean>No</boolean>	N[S](=O)(=O)c1cc(ccc1Cl)C2(O)NC(=O)c3ccccc23	random	smiles
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge. Task Description: Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consi...	<boolean>No</boolean>	COCC(=O)O[C@]1(CCN(C)CCCc2[nH]c3ccccc3n2)CCc4cc(F)ccc4[C@@H]1C(C)C	random	smiles
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge. Task Description: Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consi...	<boolean>Yes</boolean>	O.CCN1CCN(C(=O)N[C@@H](C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(O)=O)c4ccccc4)C(=O)C1=O	random	smiles
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge. Task Description: Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consi...	<boolean>Yes</boolean>	C1=CC(=CC=C1OCC(NCCN(CC)CC)=O)Cl	random	smiles
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge. Task Description: Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consi...	<boolean>Yes</boolean>	CCC(C)C(CC)C(=O)NC(N)=O	random	smiles
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge. Task Description: Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consi...	<boolean>Yes</boolean>	C2=C(C1C(CCC1)N)C=CC=C2	random	smiles
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge. Task Description: Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consi...	<boolean>Yes</boolean>	[C@]4([C@@]3([C@H]([C@H]2[C@]([C@@]1(C(=CC(=O)C=C1)CC2)C)(F)[C@H](C3)O)C[C@H]4C)C)(OC(C5=CC=CO5)=O)C(COC(C)=O)=O	random	smiles
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge. Task Description: Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consi...	<boolean>Yes</boolean>	C2=C(C1[S](CCC(N1C)=O)(=O)=O)C=CC(=C2Cl)Cl	random	smiles
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge. Task Description: Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consi...	<boolean>Yes</boolean>	[O-][N+](=O)c1ccc2NC(=O)CN=C(c3ccccc3Cl)c2c1	random	smiles
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge. Task Description: Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consi...	<boolean>Yes</boolean>	C(C1OC(C(C)C)(C(C)C)OC1)O	random	smiles
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge. Task Description: Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consi...	<boolean>Yes</boolean>	c12c(nc([nH]1)NC(OC)=O)cc(SCCC)cc2	random	smiles
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge. Task Description: Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consi...	<boolean>Yes</boolean>	CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c2ccccc2	random	smiles
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge. Task Description: Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consi...	<boolean>Yes</boolean>	C1=CSC2=C1N(C3=C(C=C2)C=CC=C3)CCCN(C)C	random	smiles
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge. Task Description: Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consi...	<boolean>Yes</boolean>	CN(C)Cc1ccc(c2cccc(NC3C([N+]([O-])=O)=CC=N3)c2)o1	random	smiles
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge. Task Description: Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consi...	<boolean>Yes</boolean>	[C@H]37[C@H]2[C@@]([C@](C(COC(C1=CC(=CC=C1)[S](O)(=O)=O)=O)=O)(O)[C@@H](C2)C)(C[C@@H]([C@@H]3[C@@]4(C(=CC5=C(C4)C=N[N]5C6=CC=CC=C6)C(=C7)C)C)O)C	random	smiles
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge. Task Description: Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consi...	<boolean>Yes</boolean>	CN(C)C(=O)C(CCN1CCC(O)(CC1)c1ccc(Cl)cc1)(c1ccccc1)c1ccccc1	random	smiles
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge. Task Description: Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consi...	<boolean>Yes</boolean>	CCCCOC(=O)C(=O)C3C(C)CC4C2CC(F)C1=CC(=O)C=CC1(C)C2C(O)CC34C	random	smiles
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge. Task Description: Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consi...	<boolean>Yes</boolean>	C1=C(C)C=CC3=C1C(=NC2=C(C=CC=C2)S3)N4CCN(C)CC4	random	smiles
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge. Task Description: Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consi...	<boolean>Yes</boolean>	CCC(C)C(CC)C(=O)NC(N)=O	random	smiles
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge. Task Description: Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consi...	<boolean>No</boolean>	CC(=O)N1CCN(CC1)c2ccc(OC[C@H]3CO[C@@](Cn4ccnc4)(O3)c5ccc(Cl)cc5Cl)cc2	random	smiles
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge. Task Description: Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consi...	<boolean>No</boolean>	c1(ccc(c(c1)Cl)Cl)CC(N1[C@H](C[N@@]2C[C@@H](CC2)O)c2n(CC1)ccn2)=O	random	smiles
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge. Task Description: Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consi...	<boolean>Yes</boolean>	C1=C(SC)C=CC3=C1N(C2=C(C=CC=C2)S3)CC(CN(C)C)C	random	smiles
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge. Task Description: Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consi...	<boolean>No</boolean>	C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO	random	smiles
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge. Task Description: Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consi...	<boolean>Yes</boolean>	CCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C	random	smiles
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge. Task Description: Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consi...	<boolean>Yes</boolean>	CN1CCN(CCCN2c3ccccc3Sc4ccc(Cl)cc24)CC1	random	smiles
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge. Task Description: Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consi...	<boolean>No</boolean>	OC(=O)C1=C(CS[C@@H]2[C@H](NC(=O)Cn3cnnn3)C(=O)N12)CSc4scnn4	random	smiles
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge. Task Description: Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consi...	<boolean>Yes</boolean>	C1=CC=CC3=C1N(C2=C(C=CC=C2)S3)CC4(CN(C)CC4)C	random	smiles
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge. Task Description: Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consi...	<boolean>Yes</boolean>	C1=C(Cl)C=CC3=C1\C(C2=C(C=CC=C2)S3)=C/CCN4CCN(CCO)CC4	random	smiles
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge. Task Description: Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consi...	<boolean>Yes</boolean>	[C@]2(C1=CC=CC=C1)([C@H](CN(C)CC2)CC)OC(CC)=O	random	smiles
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge. Task Description: Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consi...	<boolean>Yes</boolean>	C2=C(C1=C(C=CC(=C1)Cl)[N]2C3=CC=C(C=C3)F)C5CCN(CCN4C(NCC4)=O)CC5	random	smiles
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge. Task Description: Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consi...	<boolean>Yes</boolean>	C1=NC(=NC(=C1CN(C(=C(SSCC2CCCO2)\CCO)/C)C=O)N)C	random	smiles
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge. Task Description: Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consi...	<boolean>Yes</boolean>	[O-][N+](C1=CC=NC1NCCSCc2ncccc2Br)=O	random	smiles
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge. Task Description: Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consi...	<boolean>Yes</boolean>	C5=C3C1=C(OC4C12C(C(N(CC2)C)C3)CC=C4C)C(=C5)O	random	smiles
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge. Task Description: Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consi...	<boolean>Yes</boolean>	C2C1=NN=N[N]1CCCC2	random	smiles
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge. Task Description: Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consi...	<boolean>No</boolean>	[Na+].CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)C3=CC=C(NC3=O)c4ccc(cc4)[S](=O)(=O)N(CCO)CCO)c5ccc(O)cc5)C(=O)N2[C@H]1C([O-])=O	random	smiles
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge. Task Description: Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consi...	<boolean>Yes</boolean>	CSc1ccc2Sc3ccccc3N(CCC4CCCNC4)c2c1	random	smiles
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge. Task Description: Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consi...	<boolean>Yes</boolean>	C1=C(Cl)C=CC2=C1C(=NO2)C([N]3C=CN=C3)C	random	smiles
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge. Task Description: Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consi...	<boolean>Yes</boolean>	[C@@H]25C(=C[C@@H](CN1CC(NC(C1)=O)=O)CN2C)C3=CC=CC4=C3C(=C[NH]4)C5	random	smiles
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge. Task Description: Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consi...	<boolean>Yes</boolean>	c1c2c(cc(c1)Cl)[C@@H]1[C@H](c3ccccc3O2)CNC1	random	smiles
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge. Task Description: Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consi...	<boolean>No</boolean>	CC1(C)S[C@@H]2[C@H](NC(=O)C3(N)CCCCC3)C(=O)N2[C@H]1C(O)=O	random	smiles
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge. Task Description: Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consi...	<boolean>Yes</boolean>	[C@@]23(C([C@H](N(CC1(CC1)O)CC2)CC4=C3C=C(C=C4)O)(C)C)CC	random	smiles
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge. Task Description: Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consi...	<boolean>Yes</boolean>	CCC1(C)CC(=O)NC1=O	random	smiles
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge. Task Description: Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consi...	<boolean>No</boolean>	N[S](=O)(=O)c1cc(ccc1Cl)C2(O)NC(=O)c3ccccc23	random	smiles
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge. Task Description: Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consi...	<boolean>Yes</boolean>	c1c(nccc1)CCN(C)C	random	smiles
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge. Task Description: Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consi...	<boolean>No</boolean>	CCC(=C)C(=O)c1ccc(OCC(O)=O)c(Cl)c1Cl	random	smiles
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge. Task Description: Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consi...	<boolean>Yes</boolean>	C1=CC(=CC2=C1C(=NO2)C4CCN(CCCOC3=C(C=C(C(C)=O)C=C3)OC)CC4)F	random	smiles
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge. Task Description: Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consi...	<boolean>Yes</boolean>	CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	random	smiles
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge. Task Description: Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consi...	<boolean>Yes</boolean>	C1=CC=CC(=C1C2=NCC(N(C3=C2C(=N[N]3C)C)C)=O)F	random	smiles
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge. Task Description: Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consi...	<boolean>Yes</boolean>	C(C1(C(CCC)CC)C(NC(=O)NC1=O)=O)C	random	smiles
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge. Task Description: Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consi...	<boolean>No</boolean>	C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO	random	smiles
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge. Task Description: Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consi...	<boolean>Yes</boolean>	C1=C([N+](=O)[O-])C=CC2=C1C(=NCC(N2C)=O)C3=CCCCC3	random	smiles
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge. Task Description: Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consi...	<boolean>Yes</boolean>	C(C1(CC(NC(C1)=O)=O)C)C	random	smiles
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge. Task Description: Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consi...	<boolean>Yes</boolean>	C1=CC=CC2=C1CN(CC(N)=O)C(O2)=O	random	smiles
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge. Task Description: Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consi...	<boolean>Yes</boolean>	[C@H](CN1C3=C(SC2=C1C=CC=C2)C=CC(=C3)OC)(CN(C)C)C	random	smiles
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge. Task Description: Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consi...	<boolean>No</boolean>	CC(C)(C(O)=O)c1ccc(cc1)C(O)CCCN2CCC(CC2)C(O)(c3ccccc3)c4ccccc4	random	smiles
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge. Task Description: Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consi...	<boolean>Yes</boolean>	C1=C(C(=C(C=C1C(NCC(N(CC)CC)=O)=O)OC)OC)OC	random	smiles
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge. Task Description: Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consi...	<boolean>Yes</boolean>	C1=C(Cl)C=CC4=C1C3C2=CC=CC=C2CCN3CC(=O)N4C	random	smiles
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge. Task Description: Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consi...	<boolean>No</boolean>	CC(=O)OCOC(=O)C1N2C(SC1(C)C)C(NC(=O)Cc3ccccc3)C2=O	random	smiles
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge. Task Description: Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consi...	<boolean>Yes</boolean>	C1=CC=CC4=C1N(CCCN3CCC(N2CCCCC2)(CC3)C(N)=O)C5=C(CC4)C=CC=C5	random	smiles
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge. Task Description: Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consi...	<boolean>Yes</boolean>	[C@@]23(Cl)C1(C(=CC(=O)C=C1)[C@@H](F)CC2C5C(CC3Cl)([C@]4(C(=O)CO)OC(O[C@@H]4C5)(C)C)C)C	random	smiles
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge. Task Description: Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consi...	<boolean>Yes</boolean>	[C@H]2(N=C(C1=C(C=CC(=C1)[N+](=O)[O-])NC2=O)C3=CC=CC=C3Cl)C	random	smiles
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge. Task Description: Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consi...	<boolean>No</boolean>	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(O)=O	random	smiles
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge. Task Description: Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consi...	<boolean>No</boolean>	NCCCNCCS[P](O)(O)=O	random	smiles
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge. Task Description: Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consi...	<boolean>No</boolean>	c1(CC(N2[C@H](CN(CC2)C(=O)C)C[N@]2CC[C@H](O)C2)=O)ccc(N(=O)=O)cc1	random	smiles
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge. Task Description: Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consi...	<boolean>No</boolean>	c1(ccccc1)CC(N1[C@H](CN(CC1)C(=O)C)C[N@]1CC[C@H](C1)O)=O	random	smiles
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge. Task Description: Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consi...	<boolean>Yes</boolean>	C(N1C(CCC1)=O)C(N)=O	random	smiles
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge. Task Description: Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consi...	<boolean>No</boolean>	[Na+].CC1(C)SC2C(NC(=O)CSCC=C)C(=O)N2C1C([O-])=O	random	smiles
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge. Task Description: Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consi...	<boolean>Yes</boolean>	C1=CC=CC(=C1CC2=CC=CS2)OCC3OCCNC3.O=C(O)\C=C/C(=O)O	random	smiles
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge. Task Description: Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consi...	<boolean>No</boolean>	CC(CCc1ccccc1)NC(C)C(O)c2ccc(O)cc2	random	smiles
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge. Task Description: Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consi...	<boolean>Yes</boolean>	C1=CC(=CC(=C1\C(=C\[N]2C=NC=N2)Cl)Cl)Cl	random	smiles
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge. Task Description: Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consi...	<boolean>Yes</boolean>	C1=CC=CC=C1CC(N(CC2=CC=CO2)C)C	random	smiles
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge. Task Description: Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consi...	<boolean>Yes</boolean>	[O-][N+](C1=CC=NC1NCCSCc2ncccc2Br)=O	random	smiles
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge. Task Description: Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consi...	<boolean>Yes</boolean>	[NH]C(CC(C)C([N@@](C(C)(C)C)C(N)(C)N)(C)C)c1c(c(c[nH+][o+]1)C)[O-]	random	smiles
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge. Task Description: Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consi...	<boolean>No</boolean>	COc1ccc(CCN2CCC(CC2)Nc3nc4ccccc4n3Cc5ccc(F)cc5)cc1	random	smiles
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge. Task Description: Given the Smiles string and molecular properties above, predict whether this molecule can penetrate the blood-brain barrier (Yes) or cannot penetrate (No). Consi...	<boolean>Yes</boolean>	C1=CC=CC3=C1C(=NC2=CC=CC=C2S3)N4CCN(CCOCCO)CC4	random	smiles

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BBBP-V-SMILES Train Dataset

Dataset Description

This dataset contains molecular data with visual representations for BBBP related compounds.

Features

Question: Question related to the molecule
Answer: Corresponding answer
TargetMolecule: SMILES representation of the target molecule
SampleMethod: Method used for sampling
SampleNum: Sample number
SampleRep: Sample repetition
image: Generated molecular structure image from SMILES

Dataset Statistics

Total samples: 1632
Image format: PIL Image (RGB)
Image size: 300x300 pixels

Usage

from datasets import load_dataset

dataset = load_dataset("molvision/BBBP-V-Train")

Data Fields

Question (string): Question text
Answer (string): Answer text
TargetMolecule (string): SMILES representation
SampleMethod (string): Sampling method
SampleNum (int): Sample number
SampleRep (string): Sample repetition
image (PIL.Image): Molecular structure visualization

Citation

Please cite this dataset if you use it in your research.

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