Datasets:

molvision
/

BBBP-V-SMILES-2

Question stringlengths 70 1.41k	Answer stringclasses 2 values	TargetMolecule stringlengths 6 264	SampleMethod stringclasses 1 value	SampleNum int64 2 2	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). Addit...	<boolean>Yes</boolean>	C1=CC=CC2=C1C(C3=C(CC2)C=CC=C3)=CC(CN(C)C)=O	scaffold	2	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). Addit...	<boolean>No</boolean>	COc1cccc(OC)c1C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(O)=O	scaffold	2	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). Addit...	<boolean>No</boolean>	CN[C@H](CC(C)C)C(=O)NC1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O)[C@@H]6NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(N)=O)NC1=O)c7ccc(O)c(c7)c8c(O)cc(O)cc8[C@@H](NC6=O)C(O)=O)c3O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O[C@H]%10C[C@](C)(N)[C@H](O)[C@H](C)O%10)c(Cl)c2	scaffold	2	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). Addit...	<boolean>Yes</boolean>	CCC1(CCC(C)C)C(=O)NC(=O)NC1=O	scaffold	2	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). Addit...	<boolean>No</boolean>	N[S](=O)(=O)c1cc2c(NCN[S]2(=O)=O)cc1C(F)(F)F	scaffold	2	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). Addit...	<boolean>No</boolean>	CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)CCC[C@@H](N)C(O)=O)C2=O)C(O)=O	scaffold	2	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). Addit...	<boolean>No</boolean>	c1(CC(N2[C@H](CN(CC2)C(=O)C)C[N@]2CC[C@H](C2)O)=O)ccc(C(F)(F)F)cc1	scaffold	2	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). Addit...	<boolean>Yes</boolean>	[C@@]4([C@@]3([C@H]([C@H]2[C@@H]([C@@]1(C(=CC(=O)CC1)CC2)C)[C@H](C3)O)CC4)C)(C(COC(C)=O)=O)OC(CC)=O	scaffold	2	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). Addit...	<boolean>Yes</boolean>	CC(C)O	scaffold	2	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). Addit...	<boolean>Yes</boolean>	C1=C(O)C=CC4=C1C3(C(C(N(CC2CCC2)CC3)C4)(C)C)CC	scaffold	2	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). Addit...	<boolean>Yes</boolean>	C3=C(C2(C(N(CN1CCOCC1)C(C2)=O)=O)C)C=CC=C3	scaffold	2	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). Addit...	<boolean>Yes</boolean>	CC4CC3C2CC(F)C1=CC(=O)C=CC1(C)C2(F)C(O)CC3(C)C4(O)C(=O)SCF	scaffold	2	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). Addit...	<boolean>No</boolean>	CO[C@@H]1C[C@@H](CC[C@H]1O)/C=C(C)/[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@]4(O)O[C@H]([C@H](C[C@@H](C)CC(=C/[C@@H](CC=C)C(=O)C[C@H](O)[C@H]2C)/C)OC)[C@H](C[C@H]4C)OC	scaffold	2	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). Addit...	<boolean>No</boolean>	CCCN(CCC)[S](=O)(=O)c1ccc(cc1)C(O)=O	scaffold	2	smiles
Error: Unable to process the input - 'NoneType' object is not iterable	<boolean>No</boolean>	n1c(csc1\[NH]=C(\N)N)c1cccc(c1)N\C(NC)=[NH]\C#N	scaffold	2	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). Addit...	<boolean>No</boolean>	CO[C@@]12[C@H](COC(N)=O)C3=C(N1C[C@@H]4N[C@H]24)C(=O)C(=C(N)C3=O)C	scaffold	2	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). Addit...	<boolean>Yes</boolean>	C3=C(N2C(C(C1=CC=CC=C1)CC2=O)=O)C(=CC(=C3)[S](N)(=O)=O)Cl	scaffold	2	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). Addit...	<boolean>No</boolean>	OC(C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(O)=O)CSc3nnnn3C[S](O)(=O)=O)c4ccccc4	scaffold	2	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). Addit...	<boolean>Yes</boolean>	C1=NC(=NC2=C1N=C[N]2COCCO)N	scaffold	2	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). Addit...	<boolean>Yes</boolean>	Clc1cc2c(Oc3ccccc3C3CN(CC32)C)cc1	scaffold	2	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). Addit...	<boolean>No</boolean>	CN(C)CCn1nnnc1SCC2=C(N3[C@H](SC2)[C@H](NC(=O)Cc4csc(N)n4)C3=O)C(O)=O	scaffold	2	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). Addit...	<boolean>No</boolean>	CC1OC(O[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CCC3=C2)C6=COC(=O)C=C6)C(O)C(O)C1O	scaffold	2	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). Addit...	<boolean>Yes</boolean>	CC3CC2C1CCC(C(C)=O)C1(C)CC(O)C2C4(C)C=CC(=O)C=C34	scaffold	2	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). Addit...	<boolean>Yes</boolean>	[C@@]4([C@@]3([C@H]([C@H]2[C@@H]([C@@]1(C(=CC(=O)C=C1)CC2)C)[C@H](C3)O)CC4)C)(C(COC(CC)=O)=O)OC(OCC)=O	scaffold	2	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). Addit...	<boolean>Yes</boolean>	C1=CSC2=C1N(C3=C(C=C2)C=CC=C3)CCCN(C)C	scaffold	2	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). Addit...	<boolean>Yes</boolean>	C3=C(OC2C1(NC(=O)C(O1)C)CCCC2)C=CC=C3Cl	scaffold	2	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). Addit...	<boolean>Yes</boolean>	Cc1cccc(C)c1	scaffold	2	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). Addit...	<boolean>Yes</boolean>	CCCCNc1c(cnc2n(CC)ncc12)C(=O)OCC	scaffold	2	smiles
Error: Unable to process the input - 'NoneType' object is not iterable	<boolean>Yes</boolean>	c1(cc(N\C(=[NH]\c2cccc(c2)CC)C)ccc1)CC	scaffold	2	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). Addit...	<boolean>No</boolean>	c1cc2c(C(N[C@@H](CC)c3ccccc3)=O)c(c(c3ccccc3)nc2cc1)OCCCC(O)=O	scaffold	2	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). Addit...	<boolean>Yes</boolean>	C1=C(C(=CC=C1C2CNC(C2)=O)OC)OC3CCCC3	scaffold	2	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). Addit...	<boolean>Yes</boolean>	C1=CC=CC=C1C(C(OC2CC3[N+](C(C2)CC3)(C)[O-])=O)CO	scaffold	2	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). Addit...	<boolean>No</boolean>	Cc1onc(c1C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(O)=O)c4c(F)cccc4Cl	scaffold	2	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). Addit...	<boolean>Yes</boolean>	OCCN1CCN(CCCN2c3ccccc3Sc4ccc(Cl)cc24)CC1	scaffold	2	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). Addit...	<boolean>Yes</boolean>	C1=CC=CC2=C1C(C3=C(CC2)C=CC=C3)=NOCCN(C)C	scaffold	2	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). Addit...	<boolean>Yes</boolean>	C3=C(C1N2C(=NC1)NCC2)C=CC=C3	scaffold	2	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). Addit...	<boolean>Yes</boolean>	C4Oc3ccc(CN1CCN(CC1)c2ncccn2)cc3O4	scaffold	2	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). Addit...	<boolean>Yes</boolean>	[N+](=NCC(=O)N[C@@H]([C@H](O)C1=CC=C([N+]([O-])=O)C=C1)CO)=[N-]	scaffold	2	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). Addit...	<boolean>Yes</boolean>	[C@]34([C@H]([C@H]2C(F)([C@@]1(C(=CC(=O)C=C1)[C@@H](F)C2)C)[C@@H](O)C3)C[C@H]5O[C@H](O[C@@]45C(O[C@@H](OC(OCC)=O)C)=O)CCC)C	scaffold	2	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). Addit...	<boolean>Yes</boolean>	C1=CC(=CC(=C1NC(OCC)=O)N)NCC2=CC=C(C=C2)F	scaffold	2	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). Addit...	<boolean>Yes</boolean>	C(Br)(Br)Br	scaffold	2	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). Addit...	<boolean>Yes</boolean>	NC1[C@H]2CN(C[C@@H]12)c3nc4N(C=C(C(O)=O)C(=O)c4cc3F)c5ccc(F)cc5F	scaffold	2	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). Addit...	<boolean>No</boolean>	[Cl-].CN(C)[C@H]1[C@@H]2C[C@H]3C(=C(O)c4c(O)ccc(Cl)c4[C@@]3(C)O)C(=O)[C@]2(O)C(=O)\C(=C(N)\O)C1=O.[H+]	scaffold	2	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). Addit...	<boolean>Yes</boolean>	[C@]4([C@@]3([C@H]([C@H]2[C@@H]([C@@]1(C(=CC(=O)C=C1)CC2)C)[C@H](C3)O)CCC4)C)(OC(CCC)=O)C(C)=O	scaffold	2	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). Addit...	<boolean>Yes</boolean>	CC(C)(O/N=C(C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C([O-])=O)C[n+]3ccccc3)/c4csc(N)n4)C(O)=O	scaffold	2	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). Addit...	<boolean>Yes</boolean>	[C@]4([C@@]3([C@H]([C@H]2[C@@H]([C@@]1(C(=CC(=O)C=C1)CC2)C)[C@H](C3)O)CCC4)C)(OC(CCC)=O)C(C)=O	scaffold	2	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). Addit...	<boolean>Yes</boolean>	C2=C(C1(C(N(C)C(N1)=O)=O)CC)C=CC=C2	scaffold	2	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). Addit...	<boolean>Yes</boolean>	ClC(Cl)Cl	scaffold	2	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). Addit...	<boolean>No</boolean>	CN(C)[C@H]1[C@@H]2C[C@H]3C(=C(O)c4c(O)ccc(Cl)c4[C@@]3(C)O)C(=O)[C@]2(O)C(=O)\C(=C(N)/O)C1=O	scaffold	2	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). Addit...	<boolean>Yes</boolean>	C1=C3C(=C(C(=C1)CNC2=CC(=C(C(=C2)OC)OC)OC)C)C(=NC(=N3)N)N	scaffold	2	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). Addit...	<boolean>Yes</boolean>	O=C1NCCN1C4CCN(CCC3COc2ccccc2O3)CC4	scaffold	2	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). Addit...	<boolean>Yes</boolean>	[C@@H]23[C@H]([C@H]1[C@]([C@@H](C(C)=O)CC1)(C)CC2=O)CC[C@@H]4[C@@]3(CC[C@H](C4)O)C	scaffold	2	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). Addit...	<boolean>Yes</boolean>	[C@H]5(CN(C(C3=C2C1=CC(=CC=C1CCN2C(=O)C(=C3)C4=CC=CC=C4)Cl)=O)CC5)OCC	scaffold	2	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). Addit...	<boolean>Yes</boolean>	C1=CC=CC=C1C2OC(=NC2=O)N(C)C	scaffold	2	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). Addit...	<boolean>No</boolean>	c1c(nc2n1cccc2)CCN	scaffold	2	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). Addit...	<boolean>No</boolean>	COC1C(O)CC(=O)OC(C)C\C=C\C=C\C(OC2CCC(C(C)O2)N(C)C)C(C)CC(CC=O)C1OC3OC(C)C(OC4CC(C)(O)C(O)C(C)O4)C(C3O)N(C)C	scaffold	2	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). Addit...	<boolean>No</boolean>	CC(C)(C)c1ccc(cc1)C(=O)CCCN2CCC(CC2)OC(c3ccccc3)c4ccccc4	scaffold	2	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). Addit...	<boolean>Yes</boolean>	C1=CC=CC3=C1C(C2=C(C=CC=C2)C3(C)C)=CCCNC	scaffold	2	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). Addit...	<boolean>Yes</boolean>	C1=C(NC(C(Cl)(Cl)Cl)=O)C=CC(=C1)O	scaffold	2	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). Addit...	<boolean>No</boolean>	NC(N)=NCCN1CCCCCCC1	scaffold	2	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). Addit...	<boolean>Yes</boolean>	NC(N)=O	scaffold	2	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). Addit...	<boolean>Yes</boolean>	C4=C(CCNC(C12CC3CC(C1)CC(C2)C3)=O)C=CC(=C4O)O	scaffold	2	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). Addit...	<boolean>Yes</boolean>	Clc1ccc2n3cnnc3CN=C(c4ccccc4)c2c1	scaffold	2	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). Addit...	<boolean>No</boolean>	Cc1sc(SCC2=C(N3[C@H](SC2)[C@H](NC(=O)[C@H](O)c4ccccc4)C3=O)C(O)=O)nn1	scaffold	2	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). Addit...	<boolean>Yes</boolean>	CN1CC[C@]23[C@H]4Oc5c(O)ccc(C[C@@H]1[C@]2(O)CCC4=O)c35	scaffold	2	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). Addit...	<boolean>Yes</boolean>	FC(F)(F)COC=C	scaffold	2	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). Addit...	<boolean>Yes</boolean>	C1=CC=CC=C1CNC(CCCl)=O	scaffold	2	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). Addit...	<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(CC)=O)C(CCl)=O	scaffold	2	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). Addit...	<boolean>Yes</boolean>	ClCCNC(=O)N(CCCl)N=O	scaffold	2	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). Addit...	<boolean>Yes</boolean>	CNC1(CCCCC1=O)c2ccccc2Cl	scaffold	2	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). Addit...	<boolean>Yes</boolean>	Cc1cccc(C)c1	scaffold	2	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). Addit...	<boolean>Yes</boolean>	Cc1ncc2C(O)N=C(c3ccccc3F)c4cc(Cl)ccc4n12	scaffold	2	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). Addit...	<boolean>Yes</boolean>	C(C1(C(NC(=O)NC1=O)=O)CC=C)C(=C)Br	scaffold	2	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). Addit...	<boolean>Yes</boolean>	C(C2C1C(NC(N1)=O)CS2)CCCC(O)=O	scaffold	2	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). Addit...	<boolean>Yes</boolean>	C1=C(C(F)(F)F)C=CC=C1C2=CCN(CC2)CCC4=CC3=CC=CC=C3C=C4	scaffold	2	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). Addit...	<boolean>Yes</boolean>	CN(C)CC\C=C/1c2ccccc2Sc3ccc(Cl)cc13	scaffold	2	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). Addit...	<boolean>No</boolean>	CC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](N)C3=CCC=CC3)C2=O)C(O)=O	scaffold	2	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). Addit...	<boolean>Yes</boolean>	C1=C(Cl)C=CC2=C1C(=NCC(N2CC(CO)O)=O)C3=CC=CC=C3F	scaffold	2	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). Addit...	<boolean>Yes</boolean>	[C@H](C1=CC(=CC=C1)OC(N(CC)C)=O)(N(C)C)C	scaffold	2	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). Addit...	<boolean>Yes</boolean>	C1=C(C=CC=C1N2CCN(CCNC(N)=O)CC2)C(F)(F)F	scaffold	2	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). Addit...	<boolean>Yes</boolean>	CC1=CN([C@H]2C[C@H](F)[C@@H](CO)O2)C(=O)NC1=O	scaffold	2	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). Addit...	<boolean>No</boolean>	NC(=O)OCC1[C@H](NC(=O)C(=N/OCC(O)=O)\c2csc(N)n2)C(=O)N1[S](O)(=O)=O	scaffold	2	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). Addit...	<boolean>Yes</boolean>	C5=C4C3=C(C2N(CC1CC(OC)C(C(C1C2)C(OC)=O)OC)CC3)[NH]C4=CC(=C5)OC	scaffold	2	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). Addit...	<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	scaffold	2	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). Addit...	<boolean>Yes</boolean>	CC4CC3C2CC(F)(F)C1=CC(=O)C=CC1(C)C2(F)C(O)CC3(C)C4(O)C(=O)COC(C)=O	scaffold	2	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). Addit...	<boolean>Yes</boolean>	[C@@]24(F)C1(C(=CC(=O)C=C1)[C@@H](F)CC2C3C(C([C@@H](C3)C)C(=O)CO)(CC4O)C)C	scaffold	2	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). Addit...	<boolean>Yes</boolean>	C1=CC(=CC3=C1N(C2=NC(=O)CO2)CCN=C3C4=CC=CC=C4Cl)Cl	scaffold	2	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). Addit...	<boolean>Yes</boolean>	CCC(C)=O	scaffold	2	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). Addit...	<boolean>Yes</boolean>	C1CN(CCC1)Cc1cccc(c1)OCCCNC(=O)c1ccccc1	scaffold	2	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). Addit...	<boolean>No</boolean>	C[C@@H]1[C@H](O)CC[C@@]2(C)[C@H]1CC[C@@]3(C)[C@H]2[C@H](O)C[C@H]4\C([C@H](C[C@]34C)OC(C)=O)=C(/CCC=C(C)C)C(O)=O	scaffold	2	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). Addit...	<boolean>No</boolean>	CC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](N)c3ccccc3)C2=O)C(O)=O	scaffold	2	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). Addit...	<boolean>Yes</boolean>	CCC(C)CC	scaffold	2	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). Addit...	<boolean>Yes</boolean>	C2=C(N1C(SCC1)=N)C(=CC(=C2)Cl)N	scaffold	2	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). Addit...	<boolean>Yes</boolean>	[C@@H]34C1=CC=CC2=C1C(=C[N]2C)C[C@H]3N(C[C@H](C4)N[S](N(C)C)(=O)=O)C	scaffold	2	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). Addit...	<boolean>Yes</boolean>	C2=C1C(=NSC1=CC=C2)N5CCN(CCCCN3C(CC4(CC3=O)CCCC4)=O)CC5	scaffold	2	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). Addit...	<boolean>Yes</boolean>	CCC1(CCC(C)C)C(=O)NC(=O)NC1=O	scaffold	2	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). Addit...	<boolean>No</boolean>	CCC1C(=O)N(CC(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1)C(C(C)CC=CC)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C	scaffold	2	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). Addit...	<boolean>No</boolean>	CCC(C)C(N)C1=NC(CS1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)NCCCC[C@@H]2NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(O)=O)NC(=O)[C@H](Cc3[nH]cnc3)NC(=O)[C@@H](Cc4ccccc4)NC(=O)[C@@H](NC(=O)[C@@H](CCCN)NC2=O)[C@@H](C)CC	scaffold	2	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). Addit...	<boolean>Yes</boolean>	C1=C4C(=CC=C1CN3CCC(NC(NC(C2=CC=CC=C2)=O)=O)CC3)C=CC=C4	scaffold	2	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). Addit...	<boolean>Yes</boolean>	C(C)CCC(=O)OC3(CCC4C2CCC1=CC(=O)C=CC1(C)C2C(O)CC34C)C(=O)CO	scaffold	2	smiles

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BBBP-V-SMILES Dataset

Dataset Description

This dataset contains molecular data with visual representations for BBBP (Beta-secretase 1) 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: 410
Image format: PIL Image (RGB)
Image size: 300x300 pixels

Usage

from datasets import load_dataset

dataset = load_dataset("molvision/BBBP-V-SMILES-2")

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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