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MoleculeNet_BBBP

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scikit-fingerprints 1

C1=CC=NC=C1C(N2CCOCC2)=O

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

C1=CC=NC=C1C(N(CC)CC)=O

C1=C([N+]([O-])=O)C=CC2=C1C(=NCC(=O)N2C)C3=CC=CC=C3

C(C(COC(N)=O)(C(CC)C)C)OC(NC(C)C)=O

C1=CC=CC=C1C(OC2=CC=CC=C2OC)CCNC

NC(=N)c1ccc(o1)c2ccccc2N(=O)=O

[C@H]12C([C@@](O)(CC1)C#C)(CC[C@H]3C2CCC4=CC5=C(CC34C)C=N[N]5C6=CC=C(F)C=C6)C

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

C1=CC=C(C3=C1C(C2=CC=CC=C2)CN(C)C3)N

C1=C[NH]C2=C1C(=NC=N2)NCCCCCCCCC

C(C(F)(F)F)F

C1=C(O)C=CC3=C1C24C(C(NCC2)C3)CCCC4

C1=CC(=C3C2=C1CC5C4C2(C(O3)C(O)C=C4)CCN5)O

C1=C(Cl)C=CC2=C1C(=NCC(=O)N2)C3=CCCCC3

[C@@H]3(C1=C(C=C2C(=C1OC)OCO2)CCN3C)[C@@H]5C4=C(C(=C(OC)C=C4)OC)C(O5)=O

C1=CC=CC2=C1C(C3=C(CC2)C=CC=C3)=NOCCN(C)C

C1=C(Cl)C=CC3=C1\C(C2=C(C=CC=C2)S3)=C\C4C5CCN(C4)CC5

C1=CC(=CC2=C1C(=NO2)C5CCN(CCC3=C(N=C4N(C3=O)C=CC=C4C)C)CC5)F

C1=N[N]3C(=C1C(C2=NC=CC=C2)=O)N=CC=C3C4=CC=NC=C4

C(C(NN)C)CCCCC

CNCCC=C3c1ccccc1C2CC2c4ccccc34

[C@H]2([C@H](CN(CC(C1=CC=C(F)C=C1)=O)CC2)COC4=CC3=C(OCO3)C=C4)C5=CC=C(F)C=C5

C2=C(C1CN(CCO1)C(C)C)C=CC(=C2)C(F)(F)F

C1=CC=CC3=C1N(C2=C(C=CC=C2)CC3=O)C(N)=O

C1=CC=CC=C1C[N+](C(CC2=CC=CC=C2)C)(C)[O-]

C(N1CC(O)CC1=O)C(N)=O

[C@H]34C1[C@@H](C2(C(C(=O)CC1)C(=O)C=C2)C)C(O)CC3([C@](O)(CC4)C(OC)=O)C

C1=C(O)C=CC2=C1C(=C[NH]2)CC(C(O)=O)N

CN(C)C(=O)COC2c1ccccc1CCc3ccccc23

C4=C3C(N(C1=CC=C2C(=N1)N=C(Cl)C=C2)C(=O)C3=CC=C4)CC(CCC(C)C)=O

C1=NC(=C3[N]1C2=C(C=CC=C2)N(C3=O)C(C)C)C4=NOC(=N4)C5CC5

[C@H]5(CN3CCC(C2=CC1=C(OCO1)C=C2)(CC3)O)CN(C4=CC=C(OC)C=C4)C(O5)=O

C3=C(C(NC1C2CCN(C1)CC2)=O)C(=CC(=C3Cl)N)OCC4CC4

C1=C4C(=CC=C1CN3CCC(NC(NC(C2=CC=CC=C2)=O)=O)CC3)C=CC=C4

CC1OC(C)OC(O1)C

[C@]34([C@H]([C@H]2[C@@H]([C@@]1(C(=CC(=O)C=C1)[C@H](C2)F)C)[C@H](C3)O)C[C@H]([C@@]4(C(COC(C)=O)=O)O)C)C

C1=CC=CC=C1CN(CC#C)C

[C@@H]3([C@H](COC1=CC=C2C(=C1)OCO2)CNCC3)C4=CC=C(C=C4)F

C1=CC=CC2=C1C(N(C2=O)C3=NC4=C(C=C3)C=CC(=N4)Cl)CC(=O)N6CCC5(OCCO5)CC6

C4=C(C(CCCN1CCC(CC1)(C2=CC=C(C(=C2)C(F)(F)F)Cl)O)C3=CC=C(C=C3)F)C=CC(=C4)F

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

[C@]135[C@@]4([C@@H](CC2=C1C(=C(C=C2)O)O[C@H]3C(=O)C=C4)N(C)CC5)NCCCCC

C(C1(COC(C(Cl)(Cl)Cl)OC1)CO)O

CN1CCN(CC1)C3=Nc2ccccc2Sc4nccn34

C2=C1C(=NC(=CC1=CC=C2)N3CCNCC3)C4=CC=CC=C4

[C@@H]45C(N(CCCCN3CCN(C1=NSC2=C1C=CC=C2)CC3)C([C@@H]4CCCC5)=O)=O

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

C(C(COC(C(Cl)(Cl)Cl)O)(COC(C(Cl)(Cl)Cl)O)COC(C(Cl)(Cl)Cl)O)OC(C(Cl)(Cl)Cl)O

C1=CC=CC=C1CC(NC(N)=O)=O

C1=C(C=CC2=C1C3(C)C(C)C(C2)N(CC3)CCC4=CC=CC=C4)O

C1=CC=CC=C1C(C(NC(N)=O)=O)CC

C2=C(C1C(C)NCCO1)C=CC=C2

C1=C(OCC(NN)C)C=CC=C1

C1=CC=CC=C1C2C(N(C)C(C2)=O)=O

C1(=CC=CC=C1)OC2=CC=CC=C2C(=O)[O-]

C1=CC=CC=C1C3(C2=CC=CC=C2)NC(=O)NC3=O

C1=CC=CC=C1N2C(C(C(NC2=O)=O)(CC)CC)=O

C3=C(C(N2CCN(CC1=CC=CC=C1)CC2)=O)N=CC=C3

[C@]2(C1=CC(=CC=C1)O)([C@H](CN(C)CC2)C)CCC

[C@H]2(C(OC1=CC=C(NC(C)=O)C=C1)=O)NC(=O)CC2

C2=C(C1=CC=CC=C1)N=C4C(=C2CCC3CCNCC3)C=CC=C4

C1=C(C(C)=O)C=CC3=C1N(C2=C(C=CC=C2)S3)CCCN4CCC(CCO)CC4

C3=C(C(C1=CC=CC=C1)(C(OCCN2CCCCC2)=O)O)C=CC=C3

C2=C(N1CCN(C)CC1)N=NC3=C2N(C4=C(O3)C=CC=C4)C

C1=C([S](N(C)C)(=O)=O)C=CC3=C1N(C2=C(C=CC=C2)S3)CCCN4CCC(CCOC(CCCCCCCCCCCCCCC)=O)CC4

[C@H]12C(C3=C(C[C@@H]1CCN(C2)C)[NH]C(=C3CC)C)=O

C(N1C(CCC1)=O)C(N)=O

C1=CC=CC2=C1C3=C(C2)CCOC3(CCN(C)C)C

C1=CC=CC(=C1N2C(=NC3=C(C2=O)C=CC=C3)\C=C\C4=NC=CC=C4)C

C1=CC=CC=C1C(C2=CC=CC=C2)(CCN4CCC(N3CCCCC3)(C(N)=O)CC4)C#N

[N]14C3=C(C2=C1C=CC(=C2)C)CCCC3NCC4.[H+].[Cl-]

C(NC(C(C)(C)C)=O)CCC(O)=O

C1=C(Cl)C=CC2=C1C(=NC(C(=O)N2)OC(C(C)(C)C)=O)C3=CC=CC=C3

C(N1C(CCC1)=O)C(NCCN(C(C)C)C(C)C)=O

C1=CC=CC=C1C3(CC2CCCCN2)C(NC(=O)NC3=O)=O

[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

C(C(C4(C3(C(C2C(C1(C(=CC(=O)C=C1)CC2)C)C(C3)O)CC4)C)O)=O)OC(CN(CC)CC)=O

[C@H]34[C@H]2[C@@H]([C@@]1(C(=CC(=O)C=C1)CC2)C)[C@@H](O)C[C@@]3([C@](C(COC(COC(CCCCCCCCCCCCCCCCC)=O)=O)=O)(O)CC4)C

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

C(C(C3(C(CC4C2CCC1=CC(C=CC1(C)C2C(CC34C)O)=O)=C)O)=O)O

[C@@H](CC(=O)O)(CC(C)C)CN

C(C(OC4CC3=CCC2C1C(C(CC1)C(C)=O)(CCC2C3(CC4)C)C)=O)CC(O)=O

[H+].C3=C(C(=C1CCN(C1)CC)C2=CC=CC=C2)C=CC=C3.[Cl-]

C1=CC(=CC=C1C(NC(C)C)=O)CNNC

C(C(C1CCCCC1)OC(N)=O)C

C1=C(Cl)C=CC2=C1C(=NCC(N2CC(CO)O)=O)C3=CC=CC=C3F

C2=C(\C(NCCCC(=O)N)=C/1C=C(F)C=CC1=O)C=CC(=C2)Cl

C1=CC=CC=C1CC(N2CCCC2)CCC

C(C1OC(C(C)C)(C(C)C)OC1)O

C1=CC(=CC=C1OC(CN(CC)CC)=O)NC(C)=O

[CH2-][CH-]C

C1=CC=CC2=C1N(C(C3=C(N2)N=CC=C3)=O)CC(N(C)C)C

C1=CC=C(C(=C1C(C)C)O)C(C)C

C1=CC(=CC=C1C(CCCN3CCC(N2CCCCC2)(CC3)C(CC)=O)=O)F

C1=CC=CC3=C1C(C2=C(C=CC=C2)S3)=CCCN(C)C

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

Oc5ccc4CC2C1CCOCC1(CCN2CC3CC3)c4c5

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

C1=CC=C(C2=C1[NH]C=C2CCN(C)C)O[P](O)(O)=O