Datasets:

scikit-fingerprints

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MoleculeNet_BBBP

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[C@]14([C@](OC(=O)CC)([C@@H](CC1C3[C@@](F)(C2(C(=CC(=O)C=C2)[C@@H](F)C3)C)[C@@H](O)C4)C)C(SC)=O)C

C1=CSC2=C1N(C3=C(C=C2)C=CC=C3)CCCN(C)C

C1=C4C(=C2C(=C1F)SC=C2C)C3=C(CCN(C3)CC)[NH]4

C1=C(SC=C1)C2(C(CCCC2)=O)NCC

CSC(=O)C3(O)C(C)CC4C2CCC1=CC(=O)C=CC1(C)C2(F)C(O)CC34C

C1=CC(=CC=C1B2OCC(CCC)(C)CO2)C

C2=C(N1CC(CO)OC1=O)C=CC=C2C

[C@H](OC1=C(C=CC=C1)C)(C2=CC=CC=C2)CCNC

C1=CC=CC(=C1N3CCN(CCCOC2=CC=CC=N2)CC3)C

[C@H]2(C1=CC(=C(OC)C=C1CCN(C2)C)OC)C3=CC=CC=C3

[C@@]45([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]4OC(O5)(C)C)C)C(CO)=O

[C@]34([C@H]([C@H]2[C@]([C@@]1(C(=CC(=O)C=C1)CC2)C)(F)[C@H](C3)O)C[C@H]([C@@]4(C(COC(C)=O)=O)O)OC(C)=O)C

[C@@]45([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]4OC(O5)(C)C)C)C(COC(CC(C)(C)C)=O)=O

C1=C(NC(C(Cl)(Cl)Cl)=O)C=CC(=C1)O

C1=C(C(F)(F)F)C=CC3=C1N(C2=CC=CC=C2)C(CC(N3C)=O)=O

C1=CC=C2C(=C1)SC3=C(N2CC(C)CN(C)C)C=C(C=C3)C(F)(F)F

C1=C(C=CC3=C1N(CCCN2CCN(CC2)C)C4=C(S3)C=CC=C4)C(F)(F)F

CC1(C(N(C(O1)=O)C)=O)C

[C@H]13N([C@H](CC(C1)NC(C2=CC=CC(=C2OC)OC)=O)CC3)CC4=CC=CC=C4

C1=C2C(=CC=C1)N(C(Cl)(CN=C2C3=CC=CC=C3Cl)CO)C

CC4CC3C2CC(F)C1=CC(=O)C=CC1(C)C2(F)C(O)CC3(C)C4(O)C(=O)CCl

C(C(C(N)=O)(CC)CC)C=C

C(C(C(CC)C)C(N)=O)C

[C@@H]1(C[C@H]3[C@H]2[C@@]1(O[C@H](O[C@H]2OC)[C@@H]3C)CN4CCCCC4)O

C(C(CCC)C(N)=O)CC

C(C1(C(NC(=O)NC1=O)=O)C(=C/CC)/C)C

C(C(C1(C(NC(=O)NC1=O)=O)C=C)C)CC

C1=C(OC)C=CC2=NC=CC(=C12)CCCC3C(CNCC3)C=C

C(OC1=NSN=C1C2=CCCN(C2)C)CCCCC

C2=N[N]1C(=CC=NC1=C2C#N)C3=CC(=CC=C3)N(C(C)=O)CC

C2=C(\C(C1=CC=CN=C1)=C\CN(C)C)C=CC(=C2)Br

C3=C(N2C1=C([N](C)N=C1C)N(C(=O)CC2=O)C)C=CC=C3

C3=C(C1=NCCN=C2N(NC(=C12)C)C)C=CC=C3Cl

[N+](=[N-])=O

C1=C(Cl)C(=C(C2=C1NC(=O)C(N2)=O)[N+](=O)[O-])Cl

[C@H]3([N]2C1=C(C(=NC=N1)N)N=C2)[C@@H]([C@@H]([C@H](O3)C[S+](CC[C@@H](C([O-])=O)N)C)O)O

[O+]1=N[N](C=C1[N-]C(NC2=CC=CC=C2)=O)C(CC3=CC=CC=C3)C

C1=C(OC)C(=CC2=C1C(=[N+](C(=C2CC)C)[NH-])C3=CC=C(C(=C3)OC)OC)OC

[N+](=NCC(=O)N[C@@H]([C@H](O)C1=CC=C([N+]([O-])=O)C=C1)CO)=[N-]