Datasets:
HUBioDataLab
/
bace

Dataset card Viewer Files Community
mol
stringlengths
17
198
Class
int64
0
1
S(=O)(=O)(N(c1cc(cc(c1)/C(=N\OCc1ccccc1)/C)C(=O)N[C@H]([C@@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1cc(F)cc(F)c1)c1ccccc1)C
1
S(=O)(=O)(c1cc(cc(c1)C(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]Cc1cc(OC)ccc1)C(=O)N(CCC)CCC)c1ccc(OC)cc1
1
Fc1ccc(cc1C#CCOC)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1
1
Fc1cc(cc(F)c1)C[C@H](NC(=O)c1c2cccnc2n(c1)C(=O)N1CCC[C@@H]1COCC)[C@H](O)C[NH2+]Cc1cc(OC)ccc1
1
Clc1ccc(nc1)C(=O)Nc1cc(C2(N=C(N)N(CC2)C)C)c(F)cc1
1
S1(=O)CC(Cc2cc(OC(COC)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(CO)(C)C)C1
1
Fc1c2c(ccc1)C(N=C2N)(C=1C=C(C)C(=O)N(C=1)CC)c1cc(ccc1)-c1cc(F)cnc1
1
S(c1cc(cc(c1)C(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]Cc1cc(OC)ccc1)C(=O)N(CCC)CCC)c1ccccc1
1
S1(=O)(=O)N(c2cc(cc3n(cc(CC1)c23)CC)C(=O)NC(Cc1ccccc1)C(=O)C[NH2+]C1CCOCC1)C
1
S(=O)(=O)(N(c1cc(cc(c1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(ccc1)C(F)(F)F)-c1ccccc1)c1ccccc1)C
1
Fc1ccc(cc1C#CCOC)[C@]1(N=C(N)N(C)C1=O)c1cc(C)c(OC(F)F)cc1
1
Fc1cc(cc(F)c1)CC(NC(=O)c1c2cc(F)ccc2n(c1)C(=O)N(CCCC)C)C(O)C[NH2+]Cc1cc(OC)ccc1
1
FC1(F)COC(=NC1(C)c1cc(NC(=O)c2ncc(OCC#C)nc2)ccc1F)N
1
S1(=O)CC(Cc2cc(OC(COC)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(O)(C)C)C1
1
FC1(F)CN2C(=NC1)C(N=C2N)(c1cc(ccc1)-c1cc(OC)cnc1)c1ccc(OC(F)F)cc1
1
FC(F)(F)Oc1ccc(cc1)CC(NC(=O)C)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2
1
S1(=O)(=O)Nc2cc(cc3c2n(cc3CC)CC1)C(=O)NC([C@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1ccccc1
1
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCc2nc(ncc2C1)N)c1cc(ccc1)C(C)(C)C
1
S(=O)(=O)(CC)c1cc(cc(N(S(=O)(=O)C)c2ccccc2)c1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(ccc1)C(F)(F)F
1
S(=O)(=O)(N(C)c1cc2cc(c1)C(=O)NCC\C=C\COCC(NC2=O)C(O)C[NH2+]Cc1cc(ccc1)C(C)C)C
1
Clc1ccc(nc1)C(=O)Nc1cc(C2(N=C(OCCC2)N)C)c(F)cc1
1
S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)CC1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CCOCC1)C
1
S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)CC1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C)C
1
S(=O)(=O)(N(c1ccccc1)c1nccc(c1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(ccc1)C(F)(F)F)C
1
O=C(C)c1ccccc1-c1cc2cc(CC(C(=O)NCCC(C)(C)C)C)c(nc2cc1)N
1
s1cc(cc1C(=O)CC)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cncnc1
1
O1c2ncc(cc2C([NH2+]CC(O)C(NC(=O)COC)Cc2cc(ccc2)C#CC)CC12CCC2)CC(C)(C)C
1
S(=O)(=O)(N(C)c1cc2cc(c1)C(=O)NCC\C=C\COCC(NC2=O)C(O)C[NH2+]Cc1cc(ccc1)C(C)(C)C)C
1
Clc1ccc(nc1)C(=O)Nc1cc(ccc1)C1(N=C(N)N(C)C(=O)C1)C
1
Fc1c2c(ccc1)C(N=C2N)(C=1C=C(C)C(=O)N(C=1)CC)c1cc(ccc1)-c1cncnc1
1
Fc1cc(cc(F)c1)CC(NC(=O)c1cc(cc(c1)C(=O)N(CCC)CCC)CC(O)C)C(O)C[NH2+]Cc1cc(OC)ccc1
1
O=C(NCC1CCCCC1)C(Cc1cc2cc(ccc2nc1N)-c1ccccc1C)CC
1
O=C(NCCC(C)(C)C)C(Cc1cc2cc(ccc2nc1N)-c1ncccc1C)C
1
Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(C(O)CCC)C1=O)CCc1ccccc1)C(O)C1[NH2+]CC(O)C1
1
Fc1ncccc1-c1cc(ccc1)C1(N=C(N)N(C)C1=O)c1cn(nc1)CCC(C)C
1
s1ccnc1-c1cc(ccc1)CC(NC(=O)C(OCC)C)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2
1
S(=O)(=O)(N(C)c1cc2cc(c1)C(=O)NCCCCCOCC(NC2=O)C(O)C[NH2+]Cc1cc(ccc1)C(C)C)C
1
O1CC2(N=C1N)c1cc(ccc1Oc1c2cc(cc1)CCC)-c1cncnc1
1
S(=O)(=O)(N(c1cc(cc(c1)C(=O)N[C@H]([C@@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1cc(F)cc(F)c1)C(=O)C)c1ccccc1)C
1
O1CCCCOc2nc(cc(c2)C(=O)NC(Cc2cc1ccc2)C(O)C[NH2+]C1(CC1)c1cc(ccc1)C(C)C)C
1
Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(NC(=O)C)(C(CC)C)C1=O)CCc1ccccc1)C(O)C1[NH2+]Cc2c(C1)cccc2OCCC
1
Clc1cc(C)c(nc1)C(=O)Nc1cc(C2(N=C(OCC2(F)F)N)C)c(F)cc1
1
S1(=O)(=O)N(CCCC1)c1cc(cc(NCC)c1OC)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(ccc1)C(F)(F)F
1
S1(=O)(=O)N(CCCC1)c1cc(cc(NCC)c1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CCc2c1cc(OC)cc2
1
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CC(=O)NCC1)c1cc(ccc1)C(C)(C)C
1
S(=O)(=O)(N(c1cc(ccc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C(C(=O)NC1CCCCC1)C)c1cc(OC)ccc1)C
1
S(=O)(=O)(N(C)c1cc2cc(c1)C(=O)NCCCCCCOCC(NC2=O)C(O)C[NH2+]Cc1cc(ccc1)C(C)C)C
1
O=C1N(C)C(=NC12CC(Cc1c2cc(cc1)-c1cc(ccc1)C#N)(C)C)N
1
S1(=O)CC(Cc2cc(OC(COC)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)C)C1
1
O1c2ncc(cc2C([NH2+]CC(O)C(NC(=O)C)Cc2cc(OC)c(OC)cc2)CC12CCC2)CC(C)(C)C
1
FC(F)(F)c1cc(ccc1)C[NH2+]CC(O)C(NC(=O)c1cc(N2CCCC2=O)c2ncn(c2c1)CC)Cc1ccccc1
1
S1(=O)(=O)N(c2c(CCC1)c(NCC)cc(c2)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(ccc1)C(F)(F)F)C
1
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCC(NO)CC1)c1cc(ccc1)C(C)(C)C
1
O1CCCCNc2cc(N3C=COC3)cc(c2)C(=O)NC(Cc2cc1ccc2)C(O)C[NH2+]Cc1cc(ccc1)C(C)C
1
Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(CCCC)C1=O)CCc1ccccc1)C(O)C1[NH2+]CC(OCCC)C1
1
Clc1cc(cnc1)-c1cc2c(OC(CC23N=C(N)N(C)C3=O)(C)C)cc1
1
Clc1cn(nc1C(=O)Nc1cc(C2(N=C(OCC2(F)F)N)C)c(F)cc1)C(F)F
1
S1(=O)CC(Cc2cc(OC(COC)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2noc(c2)CC(C)(C)C)C1
1
Fc1cc(cc(F)c1)CC(NC(=O)c1cc(cc(c1)C)C(=O)N(CCC)CCC)[C@@H](O)C[NH2+]Cc1cc(OC)ccc1
1
Fc1cc(cc(F)c1)CC(NC(=O)c1cc(cc(c1)C(=O)N(CCC)CCC)C(NC(=O)C)C)C(O)C[NH2+]Cc1cc(OC)ccc1
1
S1(=O)(=O)N(c2cc(cc3n(cc(CC1)c23)CC)C(=O)NC([C@H](O)C[NH2+]CC(F)F)Cc1ccccc1)C
1
S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)CC1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CC1)C
1
S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)CC1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CC1)CC
1
Fc1ncccc1-c1cc(ccc1)[C@]1([NH+]=C(N2C1=NCCC2)N)c1ccc(OC(F)(F)F)cc1
1
Fc1ccc(cc1-c1cncnc1)C1(N=C(N)N(C)C1=O)c1cc(C)c(OC)cc1
1
Fc1ncccc1-c1cc(ccc1)C1(N=C(N)N(C)C1=O)c1cc(C)c(OC)cc1
1
S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C)c1ccc(F)cc1)-c1oc(cc1)C([NH3+])(Cc1ccccc1)C)C
1
S(=O)(=O)(N(c1cc(ccc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C(C(=O)NC1CCCCC1)C)c1ccc(cc1)C(F)(F)F)C
1
FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)/C(/F)=C\C1CC1
1
FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)\C=C\COC
1
FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)\C=C\CCOC
1
FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)C#CC
1
FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)C#CC(C)C
1
FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)C#CC1CC1
1
FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)C#CCOC
1
FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)C#CCCOC
1
FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)C#C[C@H](O)C
1
FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(OCC2CC2)ccc1
1
Fc1ccc(cc1C#CC1CC1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1
1
Fc1ccc(cc1C#CC1CC1)[C@]1(N=C(N)N(C)C1=O)c1cc(C)c(OC(F)F)cc1
1
Fc1ccc(cc1C#CCF)[C@]1(N=C(N)N(C)C1=O)c1cc(C)c(OC(F)F)cc1
1
O=C(NCc1ccccc1)C(Cc1cc2cc(ccc2nc1N)-c1ccccc1C)C
1
Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(CC(C)C)C1=O)CCc1ccccc1)C(O)C[NH2+]Cc1cc(OC)ccc1
1
O=C1N(C)C(=NC1(c1cc(ccc1)-c1cncnc1)c1cn(nc1)CCC(C)(C)C)N
1
O=C1N(C)C(=NC1(c1cc(ccc1)-c1cncnc1)c1cn(nc1)CCC1CCCCC1)N
1
Fc1ncccc1-c1cc(ccc1)C1(N=C(N)N(C)C1=O)c1cn(nc1)CC(C)C
1
Fc1ncccc1-c1cc(ccc1)C1(N=C(N)N(C)C1=O)c1cn(nc1)CCC(C)(C)C
1
Fc1ncccc1-c1cc(ccc1)C1(N=C(N)N(C)C1=O)c1cn(nc1)CC(CC)CC
1
Fc1ncccc1-c1cc(ccc1)C1(N=C(N)N(C)C1=O)c1cn(nc1)C1CCCC1
1
O1CCCC1C(=O)NC(Cc1cc2OCOc2cc1)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2
1
S(=O)(=O)(N(c1ccccc1)c1cc(cnc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(ccc1)C(F)(F)F)C
1
Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(C(C)C)C1=O)CCc1ccccc1)C(O)C1[NH2+]CC(OCCC)C1
1
S1(=O)CC(Cc2cc(OC(COC)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cn(nc2)CC(C)(C)C)C1
1
Fc1cc(cc(F)c1)CC(NC(=O)c1cc(cc(Oc2ccc(F)cc2)c1)C(=O)N(CCC)CCC)C(O)C[NH2+]Cc1cc(OC)ccc1
1
S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)CC1)C(=O)N[C@H]([C@H](O)C[NH2+]C(CC)C)Cc1ccccc1)C
1
FC(F)Oc1ccc(cc1C)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)C#CC1CC1
1
Clc1cc(cnc1)-c1cc2c(SC(CC23N=C(N)N(C)C3=O)(C)C)cc1
1
Clc1cc(cc(Cl)c1)-c1cc(ccc1)C1(N=C(N2C1=NCCC2)N)c1ccc(OC)cc1
1
O1c2ncc(cc2C([NH2+]CC(O)C(NC(=O)C)Cc2cc3OCCOc3cc2)CC12CCC2)CC(C)(C)C
1
S1(=O)(=O)N(c2cc(cc3n(cc(CC1)c23)CC)C(=O)N[C@H]([C@H](O)C[NH2+]CC)Cc1ccccc1)C
1