Datasets:
scikit-fingerprints
/
MoleculeNet_BBBP

Dataset card Viewer Files Community
1
SMILES
stringlengths
3
400
label
int64
0
1
C3=C(C2(C1=CC=CC=C1)C(NCN2)=O)C=CC=C3
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C1=CC=CC(=C1N3CCN(CCC2=C[N](C)N=C2)CC3)Cl
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C1=CC=CC2=C1N(CC3=C(C2=C)C=CC=C3)CCCN(C)C
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C1=CC(=CC=C1C(NCCCN2CCOCC2)=O)Cl
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C1=CC=CC=C1C2C(N(CC)C(N2)=O)=O
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NC(=N)NCCCOc1ccccc1
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C(C2(C1=CCCCCC1)C(NC(=O)NC2=O)=O)C
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C1=CC(=CC=C1C(N2CCN(C)CCC2)C3=CC=CC=C3)Cl
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C1=C(C(F)(F)F)C=CC3=C1N(C2=C(C=CC=C2)S3)CCCN4CCN(CCO)CCC4
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[C@@]125C3=C4C[C@H]([C@@H]1CCC([C@@H]2OC3=C(C=C4)O)=O)N(C)CC5
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C2=C(C1(C(NC(=O)CN1)=O)CC)C=CC=C2
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C1=CC=CC2=C1C(=C[NH]2)CCC3CCNCC3
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CN(C)CC#CC=C2c1ccccc1C=Cc3ccccc23
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C1=CC=CC3=C1C2=C(CCCCCC2)[N]3CCCN(C)C
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C1=CN=CC=C1C(NNC(C)C)=O
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[C@]235[C@H]([C@H](N(CC1CC1)CC2)CC4=C3C(=CC=C4)O)CCC(C5)=O
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[C@H](CC1=CC(=C(C=C1)O)O)(C(O)=O)N
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[C@H](CN1C3=C(SC2=C1C=CC=C2)C=CC(=C3)OC)(CN(C)C)C
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C13(C4=C(C(C2=C1C=CC=C2)CC3)C=CC=C4)C[C@H](CNC)O
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[C@H]5(CN(C(C3=C2C1=CC(=CC=C1CCN2C(=O)C(=C3)C4=CC=CC=C4)Cl)=O)CC5)OCC
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C2=C(COC1CCNCC1)C=CC3=C2C=CC=C3
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C1=CC(=CC(=C1\C(=C\[N]2C=NC=N2)Cl)Cl)Cl
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C1=CC=CC3=C1C4=C(C2=C(C=CC=C2)O3)CCN(CC4)C
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C3=C(CN2CCN(C1=C(OC(C)C)C=CC=C1)CC2)C=CC=C3C(=O)N4CCCCC4.C(C(=O)O)CC(=O)O
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C1=CC(=CC(=C1OC)OC)CCN2CCN(CC2)C3=CC(=CC=C3)Cl
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C1=C(C=CC=C1N3CCN(CCC2=N[NH]C(=C2)C)CC3)Cl
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C1=CC=CC=C1/C=C/C2C(NC(O2)(C)C)=O
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