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MoleculeNet_BBBP

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scikit-fingerprints 1

C2=C(C1=CC=NC=C1)OC3=C2C=CC=C3

C1=C(C(=C(C(=N1)C)O)CO)CSSCC2=CN=C(C(=C2CO)O)C

C1=CC=CC3=C1C(=NC2=CC=CC=C2S3)N4CCN(CCOCCO)CC4

[C@@]45(C1=C(C=CC(=C1)OC(N3CC2=CC=CC=C2CC3)=O)N([C@H]4N(C)CC5)C)C

C1=CC=C(C2=C1CC3C(C2)CC(N[S](N(CC)CC)(=O)=O)CN3CCC)O

C1=CC=CC=C1CC2(C3(C(C)(C)C(C2)CC3)C)OCCN(C)C

[C@@H]1(C2=C(CC1)C=CC=C2)NCC#C

C1=CC(=CC3=C1N(C2=NC(=O)CO2)CCN=C3C4=CC=CC=C4Cl)Cl

C1=CC=CC=C1C(CC2=CC=CC=C2)(NC(CN)=O)C

C1=CC=CC=C1N(C2(CCN(CCC(OC)=O)CC2)C(OC)=O)C(CC)=O

CCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C

C1=CC(=CC(=C1NC(OCC)=O)N)NCC2=CC=C(C=C2)F

C3(NC(N1C2=C(C(C)(C)C1)C=CC=C2)=O)C[C@@H]4N(C)[C@H](C3)CC4

C2=C([N]1C(=NC(=N1)C(N(C)C)=O)CNC(CN)=O)C(=CC(=C2)Cl)C(C3=C(C=CC=C3)Cl)=O

CC4CN(CCCn2c1ccccc1c3ccccc23)CC(C)N4

[C@H]12[C@@]([C@](C(CC)=O)(C)[C@@H](C1)C)(C[C@H](O)[C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)C

C1=CC=CC=C1C2=NCC(NC3=C2[N](N=C3C)CC)=O

[C@H](C1=CC(=CC=C1)OC(N(CC)C)=O)(N(C)C)C

[C@@H]3(N(C1CCC1)C2CCC2)CC4=C(OC3)C(=CC=C4C(=O)N)F

C1=NC2=C([N]1COC(COC(C)C)COC(C)C)N=C(N)N=C2

C3=C(C2CN1C(CCN=C1C2)=O)C=CC=C3

[C@H]23[C@@]([C@@]1(O[C@@H](O[C@@H]1C2)CCC)C(=O)CO)(C[C@H](O)[C@@]4(F)[C@H]3C[C@H](F)C5=CC(=O)CC[C@]45C)C

C3=C(C2C(NC(=O)C1NC(CC1)=O)C2)C=CC=C3

C1=C(C(=CC=C1C2CNC(C2)=O)OC)OC3CCCC3

[C@@H]25C(=C[C@@H](CN1CC(NC(C1)=O)=O)CN2C)C3=CC=CC4=C3C(=C[NH]4)C5

C1=C(C(=C(C=C1)Br)NC2=NCCN2)F

C2=C(C1=C(NC(C1)=O)C=C2)CCN(CCC)CCC

C1=CC(=CC=C1C(CCCN3CCC2(C(N(C)C(C2)=O)=O)CC3)=O)F

CON=C(C#N)C1CN2CCC1CC2

[C@@H]2(OC1=C(C=CC=C1)CO)O[C@@H]([C@@H](O)[C@@H]([C@H]2O)O)CO

C(C1=CC=CC=C1O)(=O)N

C1=CC=CC(=C1OC(C2=C(C=CC=C2)O)=O)C(O)=O

C1=CC=CC=C1C2(C(N(CC)C)=O)CCN(CCCCCC)CC2

C3=C(C1=C([N]2C(=N1)C=CC=C2)CN(C(CCC)=O)C)C=CC(=C3)Cl

N#Cc5ccc4Oc1ccccc1C2=C(CCN(CC2)CC3CCCC3)c4c5

[C@@H](CC1=CC=CC=C1)(N(CC#C)C)C

[C@@]125C3=C4C[C@H]([C@@]1(CCC([C@@H]2OC3=C(C=C4)O)=O)O)N(CCOC)CC5

C2=C(C1=C(C=CC(=C1)Cl)[N]2C3=CC=C(C=C3)F)C5CCN(CCN4C(NCC4)=O)CC5

C1=CC=CC3=C1C4=C(C2=C(C=CC=C2)C3)CN(C)CC4

C1=CC=NC2=C1C(C3=C2N=CC=C3)(CC4=CC=NC=C4)CC5=CN=CC=C5.O

C1=CC(=CC=C1C2(C(CC(C)C)N(C)C)CCC2)Cl

C1=CC=CC(=C1N2CCN(C)CC2)CC3=CC=CC=C3

[C@H]12[C@@H](OC(C(CC)(C)C)=O)C[C@@H](C)C=C1C=C[C@@H]([C@@H]2CC[C@@H]3C[C@H](CC(O3)=O)O)C

C1=CC=C(C(=C1C)C(NC2=NOC(=C2)C)=O)C

C1=CC=CC=C1N2C4(C(NC2)=O)CCN(CCCC(C3=CC=C(F)C=C3)=O)CC4

[C@]24(C[C@@H]([C@@H](N(C(CC1=CC(=C(Cl)C=C1)Cl)=O)C)CC2)N3CCCC3)CCCO4

C4=C(N1C3(C(NC1)=O)CCN(CCCOC2=CC=C(C=C2)F)CC3)C=CC=C4

C1=CC=CC=C1N2C4(C(NC2)=O)CCN(CC\C=C(C3=CC=C(F)C=C3)\C)CC4

C1=CC=CC2=C1C4(C3=C(OC2)C=CC=C3)OC(CN(C)C)CO4

C(C1=NC2=C([N]1C)C(N(C)C(N2C)=O)=O)CCN3CCN(C(N(CC)CC)=O)CC3

C1=C2C(=CC=C1\C=C\C(C(C)(C)C)O)OCO2

C3=C(N2C(C(C1=CC=CC=C1)CC2=O)=O)C(=CC(=C3)[S](N)(=O)=O)Cl

C1=CC(=CC=C1[S](NC2=NOC(=C2)C)(=O)=O)N

C([S](C(C)(C)[S](=O)(=O)CC)(=O)=O)C

C1=C(C(=CC=C1[S](N)(=O)=O)OC)C(NCC2N(CCC2)C)=O

C1=CC(=CC=C1N2[S](CCCC2)(=O)=O)[S](N)(=O)=O

C1=C([S](CC)(=O)=O)C=CC(=C1C(NCC2N(CCC2)CC)=O)OC

[C@H](C(=O)OC1=CC=C(C=C1)NC(=O)C)(NC(=O)C)CCSC

O=C1CCC(=O)N1CC1CCC2CN(CCN2C1)c1ncccn1

C4=C(N2C(C1=C(SCCS1)C2=O)OC(N3CCN(C(CC)=O)CC3)=O)N=C5C(=C4)C=CC(=N5)Cl

C4=C(N2C(C1=C(SCCS1)C2=O)OC(N3CCN(C)CC3)=O)N=C5C(=C4)C=CC(=N5)Cl

C1=C(C=CC=C1C2=NN(C)C(N2C)=S)F

O=C3C1C(C2CCC1C2)C(=O)N3C4C(NC(=O)CC4)=O

C1=CC=CC3=C1C(C2=CC=CC=C2)(OC3(C)C)CCCNC

C1=CC=CC3=C1C(C2=CC=CC=C2)(SC3(C)C)CCCNC

C1=CC=CC2=C1C(N(CC[S](NC(C)C)(=O)=O)C2=O)=O

C1=NC5=C([N]1CCN4CCC(C2=C[NH]C3=C2C=CC=C3)CC4)C(N(C)C(N5C)=O)=O

CNC2CCC(c1ccccc1)c3ccccc23

C1=C(C(=C(O)C(=N1)C)CNCC)CSC

C4=C(C(N2CCN(CC(C1=CC=C(C(=C1)OC)OC)O)CC2)C3=CC=CC=C3)C=CC=C4

CN(C)CCCN2c1ccccc1C(=Nc3cccnc23)c4ccccc4

C1=CC=CC2=C1C3=C([N]2CC)C(SCC3)(CCN(C)C)C

[C@H]13[C@H]([C@H]2C[C@@H]1CC2)C(=O)N(C3=O)CCCCN4CCN(CC4)C5=NC=CC=N5.C(C(O)(C(=O)O)CC(=O)O)C(=O)O

C2=C(C1=NOC(=N1)C)N=C3[N]2C4=C(C(=N3)OC)CCCC4

C3=C(CN2C1=NC(=NC(=C1CCC2=O)C)C)C=CC(=C3)C4=CC=CC=C4C5=N[NH]N=N5

C(SC1=NSN=C1C2=CCCN(C2)C)CCCCC

[C@@H]2(C3=C([C@H](C1=CC=C(C=C1)F)C2)C=CC(=C3)C(F)(F)F)N4CCN(CCO)CC4

C1=C(C(F)(F)F)C=CC3=C1C(C2=C(C=C(F)C=C2)S3)CCCN4CCN(CCO)CC4

C2=C(C1C(NCCN1)=O)SC=C2

C3=C(C1=CCN(CCC)CC1)C2=CC(=CC=C2[NH]3)Cl

[C@@H]34C1=CC=CC2=C1C(=C[NH]2)C[C@H]3N(C[C@H](C4)NC(N(CC)CC)=O)C

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

C1=C(OC)C(=CC3=C1C2N(CC(CC(C)C)C(C2)=O)CC3)OC

C1=CC=CC2=C1CC3(CC2)NC(=O)NC3=O

C1=CC=CC3=C1C(N(C2C(NC(=O)CC2)=O)C3=O)=O

C1=CC(=C4C2=C1CC5C3C2(C(C(=CC3)OC(C)=O)O4)CCN5C)OC

C(C2(C1CCCC=C1)C(NC(=S)NC2=O)=O)C=C

C(C1(C(NC(=S)NC1=O)=O)C(CCC)C)C=C

C1=CC=CC2=C1N(C(CC(S2)C3=CC=CC=C3)=O)CCN(C)C

C1=C(Cl)C=CC3=C1N(C2=C(C=CC=C2)S3)CCCN4CCN(CCOC(C)=O)CC4

C1=CC=CC2=C1N(C3=C(S2)C=CC(=C3)[S](N(C)C)(=O)=O)CCCN4CCN(CC4)C

C1=CC=CC=C1C2OC(=NC2=O)N(C)C

[C@@H]3(CN(CCC=C(C1=C(C=CS1)C)C2=C(C=CS2)C)CCC3)C(O)=O

C1=CC(=CC2=C1C(C3=C(N(C)[S]2(=O)=O)C=CC=C3)NCCCCCCC(O)=O)Cl

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

C2=C(OCC1OC(NCC1)=S)C=CC=C2

[H+].C2=C(C1(C(N(C)C)C=CCC1)C(OCC)=O)C=CC=C2.[Cl-]

C1=C(F)C=CC2=C1N4C(CN=C2C3=CC=CS3)CN(C)CC4

C1=CC=CC4=C1N(C3CCN(CCCC(C2=CC=C(F)C=C2)=O)CC3)C(N4)=S

C2=C(N1C(SCC1)=N)C(=CC(=C2)Cl)N