Datasets:
scikit-fingerprints
/
MoleculeNet_BACE

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1
SMILES
stringlengths
17
198
label
int64
0
1
Clc1cc(-c2cc3c(OC(CC34N=C(N)N(C)C4=O)(C)C)cc2)c(F)cc1
1
FC1(F)COC(=NC1(C)c1cc(NC(=O)c2nn(cc2)C(F)F)ccc1F)N
1
Fc1ccc(cc1-c1cncnc1)C1(N=C(N)c2c1cc(F)cc2F)c1cc(ncc1)C(F)F
1
Fc1ccc(cc1-c1cccnc1)C1(N=C(N2C1=NCC(F)(F)C2)N)c1cc(C)c(OC)cc1
1
S1(=O)(=O)N(CCCC1)c1cc(cc(c1)/C(=N\O)/C)C(=O)N[C@H]([C@@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1cc(F)cc(F)c1
1
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCC(CC1)CO)c1cc(ccc1)C(C)(C)C
1
Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(CCCC)C1=O)CCc1ccccc1)C(O)C[NH2+]Cc1cc(OC)ccc1
1
Clc1cc(cc(F)c1)-c1cc2c(OC(CC23N=C(N)N(C)C3=O)(C)C)cc1
1
Clc1cc(Cl)cnc1C(=O)Nc1cc(C2(N=C(OCC2)N)C)c(F)cc1
1
S1(=O)(=O)N(c2cc(cc3n(cc(CC1)c23)CC)C(=O)NC([C@H](O)C[NH2+]CCF)Cc1ccccc1)C
1
FC(F)(F)c1cc(ccc1)C[NH2+]CC(O)C(NC(=O)c1cc(N2CCCC2=O)c2n(cc(c2c1)CC)C)Cc1ccccc1
1
S1(=O)(=O)N(CCCC1)c1cc(cc(NCC)c1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(cnc1)C#N
1
o1ccc(C)c1C(=O)Nc1cc(ccc1)C1(N=C(N)N(C)C1=O)C1CCCCC1
1
FC(F)(F)c1cc(ccc1OC)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cccnc1
1
O=C1N(C)C(=NC1(c1cc(ccc1)-c1cc(ccc1)C#N)c1ccncc1)N
1
Fc1c(cccc1F)-c1cc(ccc1)C1(N=C(N)N(C)C1=O)c1ccncc1
1
Clc1ccccc1-c1n(Cc2nc(N)c(OCCO)cc2)c(cc1)-c1ccc(Oc2cncnc2)cc1
1
FCC\C=C\c1cc(ccc1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1
1
FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)\C=C\CCCO
1
FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)C#CCC
1
FCCCCC#Cc1cc(ccc1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1
1
Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(C(O)CCC)C1=O)C)C(O)C1[NH2+]CC(O)C1
1
Fc1ccc(cc1-c1cncnc1)C1(N=C(N)N(C)C1=O)c1cn(nc1)CC
1
Fc1ccc(cc1-c1cccnc1F)C1(N=C(N)N(C)C1=O)c1cn(nc1)C(C)C
1
s1cc(cc1)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cccnc1F
1
s1cc(cc1)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cc(OC)cnc1
1
Clc1ccc(nc1)C(=O)Nc1cc(C2(N=C(N)C(=O)N(C2)C)C)c(F)cc1
1
Fc1ccc(cc1C#CC)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1
1
Fc1c2c(ccc1)C(N=C2N)(c1cc(C#N)c(OC)c(c1)C)c1cc(ccc1)-c1cncnc1
1
O1CCCCOc2nc(cc(c2)C(=O)NC(Cc2cc1ccc2)C(O)C[NH2+]Cc1cc(ccc1)C(C)C)C
1
FC1(F)COC(=NC1(C)c1cc(NC(=O)c2ncc(OC(F)(F)C(F)F)cc2)ccc1F)N
1
S1(=O)(=O)N(CCCC1)c1cc(cc(c1)C(=O)N[C@H]([C@@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1cc(F)cc(F)c1)C(O)C
1
S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)N[C@H]([C@@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1cc(F)cc(F)c1)C(O)C)C
1
S1(=O)(=O)CC(Cc2cc(OCCF)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
1
S1(=O)(=O)CC(Cc2cc(OC(C)C)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
1
Fc1cc(ccc1C(F)(F)F)CC(NC(=O)C)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2
1
s1cc(cc1)-c1cc(ccc1)C1([NH2+]CC(O)C(NC(=O)C)Cc2cc(F)cc(F)c2)CCCCC1
1
S1(=O)(=O)CC(Cc2cc(OC(C(F)(F)F)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(OC(F)(F)F)ccc2)C1
1
Clc1cc(cc(Cl)c1NC(=O)C)CNC(=[NH2+])NC(=O)Cn1c2cc(ccc2cc1)C#N
1
Fc1cc(cc(F)c1)CC(NC(=O)c1c2c(n(c1)C(=O)N(CCCC)CCCC)cccc2)C(O)C[NH2+]Cc1cc(OC)ccc1
1
S1(=O)(=O)CC(Cc2cc(OCCC)c(N)cc2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
1
Clc1cc(Cl)cnc1C(=O)Nc1cc(C2(N=C(N)COC2)C)c(F)cc1
1
Fc1cc(cc(c1)C(C)(C)C)C1([NH2+]CC(O)C(NC(=O)C)Cc2cc(F)cc(F)c2)CCCCC1
1
Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(NC(=O)C)(CC2CC2)C1=O)C)C(O)C[NH2+]Cc1cc(OC)ccc1
1
Clc1ccc(nc1)C(=O)Nc1cc(C2(N=C(N)CCOC2)C)c(F)cc1
1
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCC(=O)NC1)c1cc(ccc1)C(C)(C)C
1
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(ccc1)C(C)C
1
O1c2ncc(cc2C([NH2+]CC(O)C(NC(=O)COC)Cc2ccc(cc2)C#C)CC12CCC2)CC(C)(C)C
1
S1c2c(cc(cc2)-c2cc(ccc2)C#N)C2(N=C(N)N(C)C2=O)CC1(C)C
1
S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)CC1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]CC)C
1
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCC(CC1)=C)c1cc(ccc1)C(C)(C)C
1
S1c2c(cc(cc2)-c2cncnc2)C2(N=C(N)N(C)C2=O)CC1(C)C
1
Fc1ncc(cc1)C(=O)NC(Cc1cc2OCOc2cc1)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2
1
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCC(CC1)C)c1cc(ccc1)C(C)(C)C
1
S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)CC1)C(=O)NC([C@H](O)C[NH2+]CCF)Cc1ccccc1)C
1
O1CCCCNc2cc(cc(c2)C(=O)NC(Cc2cc1ccc2)C(O)C[NH2+]C(C)(C)c1cc(ccc1)C(C)C)COC
1
O1CCCCNc2cc(cc(c2)C(=O)NC(Cc2cc1ccc2)C(O)C[NH2+]C1(CCCC1)c1cc(ccc1)C(C)(C)C)COC
1
O(CC)c1cc(ccc1OC)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cccnc1
1
O(CCC)c1cc(ccc1OC)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cccnc1
1
O(CCCC)c1cc(ccc1OC)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cccnc1
1
Fc1cc(ccc1OC)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cccnc1
1
Fc1cc(ccc1)-c1cc(ccc1)C1(N=C(N)N(C)C1=O)c1ccncc1
1
FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)CCCC#N
1
FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)\C=C\CCCOC
1
FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)\C=C\CCO
1
S(C(C)C)C(NC(=O)C(C(C)C)CC(O)C1NC(=O)c2cc(N(S(=O)(=O)C)C)cc(c2)C(=O)NC(c2cc(COC1)ccc2)C)C(=O)NCc1ccccc1
1
O=C(NCc1nccnc1)C(Cc1cc2cc(ccc2nc1N)-c1ccccc1C)C
1
Fc1ncccc1-c1cc(ccc1)C1(N=C(N)N(C)C1=O)c1cn(nc1)CCF
1
FC1(F)COC(=NC1(C)c1cc(NC(=O)c2ncc(OC)cc2)ccc1F)N
1
S1(=O)(=O)N(CCCC1)c1cc(cc(c1)/C(=N\OC)/C)C(=O)NC([C@@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1cc(F)cc(F)c1
1
S1(=O)(=O)CC(Cc2cc(CC)c(NC(=O)C[NH+](C)C)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
1
Fc1cc(cc(F)c1)CC(NC(=O)c1cc(cc(Oc2ccccc2OC)c1)C(=O)N(CCC)CCC)C(O)C[NH2+]Cc1cc(OC)ccc1
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)cccc2
1
Fc1cc(cc(F)c1)CC(NC(=O)c1cc(cc(c1)/C(=N\OCC(C)C)/C)C(=O)N(CCC)CCC)C(O)C[NH2+]Cc1cc(OC)ccc1
1
Brc1cc(ccc1O)CC1CS(=O)(=O)CC([NH2+]Cc2cc(ccc2)C(C)(C)C)C1O
1
Brc1cc(cc(F)c1N)CC1CS(=O)(=O)CC([NH2+]Cc2cc(ccc2)C(C)(C)C)C1O
1
S1(=O)(=O)CC(Cc2cc(OCCC)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
1
FC1(F)CN2C(=NC1)C(N=C2N)(c1cc(ccc1)C#CCCOC)c1ccc(OC(F)F)cc1
1
FC1(F)COC(=NC1(C)c1cc(NC(=O)c2ncc(OC(F)(F)F)cc2)ccc1F)N
1
Clc1cc(cc(Cl)c1NC(=O)C)CNC(=[NH2+])NC(=O)Cn1c2c(cc(cc2)C#N)cc1
1
FC1(F)CN2C(=NC1)C(N=C2N)(c1cc(ccc1)C#COCCCF)c1ccc(OC(F)F)cc1
1
S(=O)(=O)(N(C)c1cc(cc(c1)/C(=N\OCCC)/C)C(=O)NC([C@@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1cc(F)cc(F)c1)C
1
S(=O)(=O)(N(C)c1cc(cc(c1)/C(=N/OC)/C)C(=O)NC([C@@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1cc(F)cc(F)c1)C
1
S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)C1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CCCCC1)C
1
Fc1ncccc1-c1cc(ccc1)C1([NH+]=C(N2C1=NCCC2)N)c1ccc(OC(F)(F)F)cc1
1
O1CCCCNc2cc(cc(c2)C(=O)NC(Cc2cc1ccc2)C(O)C[NH2+]Cc1cc(ccc1)C(C)C)COC
1
O(C(C)C)c1cc(ccc1OC)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cccnc1
1
Fc1ncccc1-c1cc(ccc1)C1(N=C(N)N(C)C1=O)c1ccc(OC(F)(F)F)cc1
1
Fc1cc(cc(F)c1)-c1cc(ccc1)C1(N=C(N)N(C)C1=O)c1ccncc1
1
Fc1ncccc1-c1cc(ccc1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)(F)F)cc1
1
FC(F)(F)CCCc1cc(ccc1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1
1
Brc1cc(ccc1OC(=O)NC)CC1CS(=O)(=O)CC([NH2+]Cc2cc(ccc2)C(C)C)C1O
1
Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(CCCC)C1=O)C)C(O)C[NH2+]Cc1cc(OC)ccc1
1
Fc1ccc(OC)cc1-c1cc2c(OC(CC23N=C(N)N(C)C3=O)(C)C)cc1
1
Fc1c2c(ccc1)C(N=C2N)(C=1C=C(C)C(=O)N(C=1)C)c1cc(ccc1)-c1cncnc1
1
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCOCC1)c1cc(ccc1)C(C)(C)C
1
S1(=O)(=O)CC(Cc2cc(F)c(NC(=O)C[NH+](C)C)cc2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
1
Oc1ccc(cc1-c1cc(cnc1)C#CC)C1(N=C(C)C(=N1)N)C1CC1
1
Fc1cc(cc(OC)c1)-c1cc2c(OC(CC23N=C(N)N(C)C3=O)(C)C)cc1
1
Clc1ccc(nc1)C(=O)Nc1cc(C2(N=C(N)c3c(C2)cccc3)C)c(F)cc1
1