Datasets:
HUBioDataLab
/
bbbp

Dataset card Data Studio Files Community
smiles
stringlengths
3
400
p_np
int64
0
1
C1=C(C=CC=C1N3CCN(CCCN2C(N(C(=N2)CC)CC)=O)CC3)Cl
1
C2=CC(=C3OC5C14C6(C(N(CC1)C)CC2=C34)CC(C5(OC)C=C6)C(O)(CCC)C)O
1
C3=C(C2(OC(C1CCCCN1)CO2)CC)C=CC=C3
1
C1=NC2=C([N]1CCC(COC(C)=O)COC(C)=O)N=C(N)N=C2
1
C1=CC=CC2=C1C3=C(C(=O)N2CCCN(C)C)C=CC=C3
1
C1=C(N=C2[N]1C(=C(CC)C(=N2)OC)C)C3=NOC(=N3)C
1
[C@H]1(NC(=O)CC1)C(=O)N2CCCCC2
1
C2=C(C1(C(N(CC(COCCCC)OC(N)=O)C(=O)NC1=O)=O)CC)C=CC=C2
1
C1=C(C(COC(N)=O)COC(N)=O)C=CC=C1
1
C3=C(C2C(COC1=CC=C(OC)C=C1)CN(C)CC2)C=CC=C3
1
C1=CC(=CC=C1C(CCCN3CCN(C(OC2CCCCC2)=O)CC3)=O)F
1
C3=C(C1C(N(CCO1)CCOC(C(C2=CC=CC=C2)CC)=O)C)C=CC=C3
1
C3=C(C1C(NCC)C2CC1CC2)C=CC=C3
1
C2=C(\C(NCCCC)=C\1C=C(Cl)C=CC1=O)C(=CC=C2)Cl
1
C4=C3[NH]C1=C(CCNC1CC2=CC=CC=C2)C3=CC=C4
1
C2=C(C1(C(C(=O)NC1=O)CC)C)C=CC=C2
1
C1=C(C(=CC=C1OCC2=NCCN2)Cl)Cl
1
C1=CC=CC=C1C2C(NC(=O)CO2)C
1
C1=C(C=CC=C1NC(NC2=NC(=O)CN2C)=O)Cl
1
C1=CC=CC=C1C2C(N=C(O2)NCC)=O
1
C1=CC(=CC=C1C(CC(C)(C)O)(C)O)Cl
1
C3=C(C1=NC(=N[N]1C)C2=CC=CN=C2)C(=CC=C3)CO
1
C1=C4C(=CC(=C1)CN3CCN(C(COC2=CC=C(Cl)C=C2)=O)CC3)OCO4
1
C1=C(C(CNC(C)(C)C)O)C(=CC=C1)F
1
[C@@H](C1=CC=C(C=C1)[S](C)(=O)=O)([C@H](NC(C(Cl)Cl)=O)CF)O
1
C1=C(C(F)(F)F)C=CC3=C1N(C2=C(C=CC=C2)S3)C(CCN(CC)CC)=O
1
[C@@]34(F)C(C2C(C1(N=C(OC1C2)C)C(=O)COC(=O)C)(CC3O)C)CCC5=CC(=O)C=CC45C
1
CCOC(=O)N(CCN(C)C)c1cccc(c1)C(F)(F)F
1
C1=C(C(=CC=C1[S](N)(=O)=O)OC)C(NCC3N(CC2=CC=C(F)C=C2)CCC3)=O
1
[C@@]23(Cl)C1(C(=CC(=O)C=C1)[C@@H](F)CC2C5C(CC3Cl)([C@]4(C(=O)CO)OC(O[C@@H]4C5)(C)C)C)C
1
[C@H]23[C@@]([C@@]1(C(=CC(=O)CC1)CC2)C)([C@H](C[C@]4([C@H]3CC[C@@]4(C(CO)=O)O)C)O)F
1
[C@H]23[C@@]([C@@]1(C(=CC(=O)CC1)CC2)C)([C@H](C[C@]4([C@H]3CC[C@@]4(C(COC(C)=O)=O)O)C)O)F
1
C1=C(F)C=CC2=C1NC(=C3C(=N2)SC(=C3)C)N4CCN(CC4)C
1
[C@]12(OC(O[C@@H]1CC3C2(CC(O)[C@@]4(F)C3C[C@H](F)C5=CC(=O)C=CC45C)C)(C)C)C(=O)C(OC)OC
1
[C@@]45([C@@]3([C@H]([C@H]2[C@]([C@@]1(C(=CC(=O)C=C1)[C@H](C2)F)C)(F)[C@H](C3)O)C[C@H]4OC(O5)(C)C)C)C(COC(C)=O)=O
1
CCCCOC(=O)C(=O)C3C(C)CC4C2CC(F)C1=CC(=O)C=CC1(C)C2C(O)CC34C
1
CCCCCC(=O)OCC(=O)C3C(C)CC4C2CC(F)C1=CC(=O)C=CC1(C)C2C(O)CC34C
1
C1=CC(=CC=C1[S](CC)(=O)=O)F
1
[C@]23([C@H]([C@H]1[C@]([C@@](OC(C)=O)(C(C)=O)CC1)(C)C[C@@H]2O)C[C@H](C)C4=CC(=O)C=C[C@]34C)F
1
[C@@H]1(C3=C([C@H](C2=C1C=CC=C2)C)C=CC(=C3)C(F)(F)F)CCCN(C)C
1
C2=C(C(OC1=CC=C(C=C1)C(F)(F)F)CCNC)C=CC=C2
1
C1=C(C(F)(F)F)C=CC3=C1N(C2=C(C=CC=C2)S3)CCCN4CCN(CCOC(CCCCCC)=O)CC4
1
C1=CC=CC3=C1N(CCCN2CCC(OCCO)CC2)C4=C(S3)C=CC(=C4)C(F)(F)F
1
C1=C(C=CC=C1N2CCN(CCNC(N)=O)CC2)C(F)(F)F
1
C1=CC=CC=C1N2C5(C(NC2)=O)CCN(CCCC(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F)CC5
1
C1=C(Cl)C=CC2=C1C3(N(CC(=O)N2CCO)CCO3)C4=CC=CC=C4F
1
CN2C(=O)C(O)N=C(c1ccccc1F)c3cc(Cl)ccc23
1
CC4CC3C2CC(F)C1=CC(=O)C=CC1(C)C2(F)C(O)CC3(C)C4(O)C(=O)SCF
1
[C@]4([C@@]3([C@H]([C@H]2[C@]([C@@]1(C(=CC(=O)C=C1)[C@H](C2)F)C)(F)[C@H](C3)O)C[C@H]4C)C)(OC(CC)=O)C(SCF)=O
1
C1=C(C(F)(F)F)C=CC3=C1N(C2=C(SC=C2)S3)CCCN4CCN(CCO)CC4
1
C1=C(C(OCC)=O)[N](C=N1)C(C)C2=CC=C(C=C2)F
1
C1=CC(=CC2=C1[N](C4=C2CN(CCCC(C3=CC=C(C=C3)F)O)CC4)C5=CC=C(F)C=C5)F
1
[C@@H](O)(/C=C/C1=C(C2=C([N]1C(C)C)C=CC=C2)C3=CC=C(F)C=C3)C[C@H](O)CC(=O)O
1
C1=C(C(F)(F)F)C=CC(=C1)C(=N/OCCN)/CCCCOC.O=C(O)\C=C/C(=O)O
1
C2=C(OC1CN(C(NC)=O)C1)C=CC=C2C(F)(F)F
1
[C@H](NC(C3=CC=C(NCC1=NC2=C(N=C1)NC(=NC2=O)N)C=C3)=O)(CCC(O)=O)C(O)=O
1
[C@]12(OC(O[C@@H]1CC3C2(CC(O)[C@@]4(F)C3CC(=C5C4(CCC(=C5)OCCCl)C)C=O)C)(C)C)C(=O)COC(=O)C
1
C1=CC(=CC2=C1N(C(CN=C2C3=CC=CC=C3)=O)C[P](C)(C)=O)Cl
1
C1=CC=CC=C1[P](C2=CC=CC=C2)(CC(NN)=O)=O
1
[C@@H]1([P](O)(O)=O)[C@H](C)O1
1
C1=CC=CC=C1C3(C2=CC=CC=C2)C(N(CO[P](O)(O)=O)C(N3)=O)=O
1
C1=C(C(F)(F)F)C=CC3=C1N(C2=C(C=CC=C2)S3)C(CCN4CCN(C)CC4)=O
1
C1=C(C(F)(F)F)C=CC3=C1N(C2=C(C=CC=C2)S3)C(CCN4CCN(CCO)CC4)=O
1
C1=C(Cl)C=CC3=C1N(C2=C(C=CC=C2)S3)CCCN5CCC(C4C(OCC4)=O)(O)CC5
1
C1=NC(=NC(=C1CN(C(=C(SSCC2CCCO2)\CCO)/C)C=O)N)C
1
O=C2C1=C(CNCC1)ON2
1
[C@H]13[C@@H]([C@@]2([C@@H](CC1)C[C@](O)(CC2)C)C)CC[C@]4([C@H]3CC[C@@H]4C(=O)C)C
1
C1=NC(=C(C2=C1[NH]C3=C2C(=CC=C3)OC4=CC=C(C=C4)Cl)COC)C(OC(C)C)=O
1
C1=C(O)C=CC4=C1C3(C(C(N(CC2CC2)CC3)C4)(C)C)CC
1
[H+].C1=CC=NC(=N1)N2CCN(CC2)CCCCN3C(=O)CC(CC3=O)(C)C.[Cl-]
1
C1=C(F)C=CC2=C1C3=C([NH]2)CCN(C3)CCCC4=CN=CC=C4
1
C1=C(OC)C(=CC2=C1C(=NN=C(C2)C)C3=CC=CC(=C3)Cl)OC
1
[C@@]45([C@@]3([C@H]([C@H]2[C@]([C@@]1(C(=CC(=O)CC1)CC2)C)(F)[C@H](C3)O)C[C@H]4OC(O5)(C)C)C)C(CCl)=O
1
[C@H]23C(Cl)([C@@]1(C(=CC(=O)C=C1)[C@@H](F)C2)C)[C@@H](F)C[C@]4([C@H]3C[C@H]([C@@H]4C(=O)CO)C)C
1
C1=CC(=CC4=C1N(C3CCN(CCNC(C2=CC=C(F)C=C2)=O)CC3)C(N4)=O)Cl
1
C1=CC(=CC=C1C3(CCN(CCCC(C2=CC=C(C=C2)F)=O)CC3)OC(CCCCCCCCC)=O)Cl
1
[C@]34([C@H]([C@H]2C([C@@]1(C(=CC(C(=C1)Br)=O)[C@@H](C2)F)C)([C@H](C3)O)F)CCC4(C(=O)CO)O)C
1
C1=C(Br)C=CC3=C1C2(N(CCO2)CC(=O)N3)C4=C(C=CC=C4)F
1
C2=C(C(C1=CC=CC=C1)(C(CCCCC)N)O)C=CC=C2
1
C3=C2N(C1=CC=CC=C1C=CC2=CC=C3)CCCN4C=CN(CC=C4)CCO
1
C1=CC(=C5C2=C1CC6C34C2(C(C(OC)(C(C3)C(CC)(C)O)C=C4)O5)CCN6CC7CC7)OC
1
[C@H](C(NCCCC(O)=O)=O)(C(CO)(C)C)O
1
[C@]34([C@H]([C@H]2[C@@H]([C@@]1(C(=CC(=O)CC1)CC2)C)[C@H](C3)O)CC[C@@]4(C(COC(CN(CC)CC)=O)=O)O)C
1
[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
1
[C@]34([C@H]([C@H]2[C@@H]([C@@]1(C(=CC(=O)CC1)CC2)C)[C@@H](O)C3)CC[C@]4(O)C(=O)COC(=O)CCC(O)=O)C.O
1
[C@@]4(OC(=O)CCCC)(C3(C(C2C(C1(C(=CC(=O)CC1)CC2)C)C(O)C3)CC4)C)C(=O)CO
1
CC14CCC(=O)C=C1CCC5C3CCC(O)(C(=O)COC(=O)CCC2CCCC2)C3(C)CC(O)C45
1
[C@@]125C3=C4C[C@H]([C@@]1(CC[C@@H]([C@@H]2OC3=C(C=C4)O)O)O)N(C)CC5
1
C1=C(O)C=CC2=C1C(=C(C)[N]2CC3=CC=C(OC)C=C3)CCN
1
C(C(C(C)C)(C(N)=O)Br)C
1
C1=C(Cl)C=CC2=C1C(=NCC(N2CCOCC3CC3)=O)C4=CC=CC=C4
1
[C@@H]2(OC1=C(C(=CC=C1)C)C)[C@@H](CNCC2)O
1
C1=C3C(=CC=C1\C=C\C(N2CCCCC2)=O)OCO3
1
C1=CC(=CC2=C1C(=NO2)C4CCN(CCCOC3=C(C=C(C(C)=O)C=C3)OC)CC4)F
1
C1=C(Cl)C=CC3=C1N(C2=C(C=CC=C2)S3)CCCN5CCN(CCN4C(N(C)CC4)=O)CC5
1
C2=C(N1C(N(CCN(C)C)CC1)=O)C=CC=C2Cl
1
C1=CC=CC2=C1N(C3=C(CC2)C=CC=C3)CCC[N+](C)(C)[O-]
1
[C@@H]2(C1=CC=CC=C1[C@H](NC)C2)C3=CC=C(Cl)C(=C3)Cl.[H+].[Cl-]
1
C2=C(C1=C(C=CC1)C=C2)OCC3CNCCO3
1
C1=CC(=CC2=C1[N](C(=C2CC(O)=O)C)C(C3=CC=C(Cl)C=C3)=O)OC
1