Datasets:
scikit-fingerprints
/
MoleculeNet_BACE

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1
SMILES
stringlengths
17
198
label
int64
0
1
Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(C(O)CCC)C1=O)CCc1ccccc1)C(O)C1[NH2+]CC(OCCC)C1
1
S1(=O)(=O)N(c2cc(cc3n(cc(CC1)c23)CC)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CCOCC1)C
1
S1(=O)(=O)N(c2cc(cc3n(cc(CC1)c23)CC)C(=O)NC([C@H](O)CNc1ccccc1)Cc1ccccc1)C
1
S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)CC1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C(CCCC(C)C)(C)C)C
1
S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)CC1)C(=O)N[C@H]([C@H](O)C[NH2+]C1CCOCC1)Cc1ccccc1)CC
1
S(=O)(=O)(N(c1cc(cc(c1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(ccc1)C(F)(F)F)C(C)C)c1ccccc1)C
1
O1c2ncc(cc2C([NH2+]CC(O)C(NC(=O)C)Cc2ccccc2)CC12CCC2)CC(C)C
1
Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(C(O)CCC)C1=O)CCc1ccccc1)C(O)C[NH2+]Cc1cc(OC)ccc1
1
s1cncc1-c1cc(ccc1)CC(NC(=O)COC)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2
1
O1c2ncc(cc2C([NH2+]CC(O)C(NC(=O)COC)Cc2cc3OCOc3cc2)CC12CCC2)CC(C)(C)C
1
Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(CC(C)C)C1=O)CCc1ccccc1)C(O)C1[NH2+]CC(OCCC)C1
1
s1cc(nc1-c1cc(ccc1)CC(NC(=O)COC)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2)C
1
s1ccnc1-c1cc(ccc1)CC(NC(=O)COCC)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2
1
O1c2ncc(cc2C([NH2+]CC(O)C(NC(=O)C)Cc2ccccc2)CC12CCC2)CC(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+]CC(Oc2cccnc2)C1
1
O1c2c(cc(cc2)CC)C([NH2+]CC(O)C2NC(=O)C=3C=C(c4ncccc4)C(=O)N(CCCCc4cc(C2)ccc4)C=3)CC12CCC2
1
S(=O)(=O)(N(c1cc(cc(c1)/C(=N\OCCC)/C)C(=O)NC([C@@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1cc(F)cc(F)c1)c1ccccc1)C
1
S1(=O)(=O)N(CCCC1)c1cc(cc(NCC)c1)C(=O)N[C@H]([C@H](O)C[NH2+]C(C)(C)c1cc(ccc1)C(F)(F)F)Cc1ccccc1
1
S(=O)(=O)(N(c1cc(cc(N2CCCC2=O)c1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(ccc1)C(F)(F)F)c1ccccc1)C
1
S1(=O)(=O)CC(Cc2cc(OCC(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
1
S1(=O)(=O)CC(Cc2cc(OCC(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
1
S1(=O)(=O)CC(Cc2cc(OC(C(F)(F)F)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cc3c(COC3(C)C)cc2)C1
1
FC1(F)COC(=NC1(C)c1cc(NC(=O)c2ncc(OCC#CC)nc2)ccc1F)N
1
Fc1c2c(ccc1)C(N=C2N)(C=1C=C(C)C(=O)N(C=1)C)c1cc(ccc1)C#CC1CC1
1
Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(NC(=O)C)(C(CC)C)C1=O)CCc1ccccc1)C(O)C[NH2+]Cc1cc(OC)ccc1
1
s1ccnc1-c1cc(ccc1F)CC(NC(=O)COC)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2
1
s1ccnc1-c1cc(ccc1)CC(NC(=O)C1OCCC1)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2
1
Fc1c2c(ccc1)C(N=C2N)(c1cc(ccc1)-c1cc(cnc1)C#CC)c1cc(ncc1)C(F)F
1
Fc1cc(F)ccc1CC(NC(=O)C)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+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2
1
s1cc(nc1)-c1cc(ccc1)CC(NC(=O)COC)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2
1
S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)CC1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]CCC(F)(F)F)C
1
S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)CC1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CCCCC1)CC
1
S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C)c1ccc(F)cc1)-c1oc(cn1)C([NH3+])(Cc1ccccc1)C)C
1
S1(=O)(=O)CC(Cc2cc(OC(C(F)(F)F)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2noc(c2)CC(C)(C)C)C1
1
S1(=O)CC(Cc2cc(OC(CO)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
1
s1ccnc1-c1cc(ccc1)CC(NC(=O)[C@@H](OC)C)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2
1
Fc1cc(cc(F)c1)CC(NC(=O)c1c2c(n(c1)C(=O)N(CCCC)C)cccc2)C(O)C[NH2+]Cc1cc(OC)ccc1
1
S(=O)(=O)(N(C)c1cc2cc(c1)C(=O)NC(COC\C=C/CCN(C)C2=O)C(O)C[NH2+]Cc1cc(ccc1)C(C)C)C
1
S1(Oc2cc(cc3c2n(cc3CC)CC1)C(=O)NC([C@H](O)C[NH2+]Cc1cc(ccc1)C(F)(F)F)Cc1ccccc1)(=O)=O
1
S1(=O)(=O)N(c2cc(cc3n(cc(CC1)c23)CC)C(=O)N[C@H]([C@H](O)C[NH2+]CCC)Cc1ccccc1)C
1
S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)C1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(OC)ccc1)C
1
S(=O)(=O)(N(c1cc(ccc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C(C(=O)NC1CCCCC1)C)c1cc(ccc1)C#N)C
1
S1(=O)(=O)CC(Cc2cc(CC)c(NC(=O)C)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
1
O1c2ncc(cc2C([NH2+]CC(O)C(NC(=O)C)Cc2cc3OCOc3cc2)CC12CCC2)CC(C)(C)C
1
O=C1N(C)C(=NC1(c1cc(ccc1)-c1cncnc1)c1cn(nc1)CCCC)N
1
Clc1cc2CC(N=C(NC(Cc3c(csc3CCC)-c3cn[nH]c3)C(=O)[O-])c2cc1)(C)C
1
S1(=O)CC(Cc2cc(OCC(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
1
Fc1c2c(ccc1)C(N=C2N)(C=1C=C(C)C(=O)N(C=1)CC)c1cc(ccc1)-c1cc(cnc1)C#N
1
Clc1ccc(cc1)CC(NC(=O)C)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2
1
Fc1cc(cc(F)c1)CC(NC(=O)c1c2cccnc2n(c1)C(=O)N(CCCC)C)C(O)C[NH2+]Cc1cc(ccc1)CC
1
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CC\C(=N\O)\CC1)c1cc(ccc1)C(C)(C)C
1
S(=O)(=O)(N(C)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)C
1
S(=O)(=O)(N(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)c1ccccc1)C
1
S1(=O)(=O)N(c2cc(cc3n(cc(CC1)c23)CC)C(=O)NC([C@H](O)C[NH2+]C1CC1)Cc1ccccc1)C
1
S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)CC1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CCCCC1)C
1
O1CCCCOc2nc(cc(c2)C(=O)NC(Cc2cc1ccc2)C(O)C[NH2+]C1(CC1)c1cc(ccc1)C(C)C)COC
1
s1ccnc1-c1cc(ccc1)CC(NC(=O)[C@H]1OCCC1)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2
1
O1c2ncc(cc2C([NH2+]CC(O)C(NC(=O)COC)Cc2cc(ccc2)-c2ncccc2)CC12CCC2)CC(C)(C)C
1
s1ccnc1-c1cc(CC(NC(=O)COC)C(O)C[NH2+]C2CC3(Oc4ncc(cc24)CC(C)(C)C)CCC3)c(F)cc1
1
O1c2ncc(cc2C([NH2+]CC(O)C(NC(=O)COC)Cc2cc(ccc2)-c2occn2)CC12CCC2)CC(C)(C)C
1
O1c2ncc(cc2C([NH2+]CC(O)C2NC(=O)C=3C=CC(=O)N(CCCCc4cc(C2)ccc4)C=3)CC12CCC2)CC(C)(C)C
1
s1ccnc1-c1cc(ccc1)CC(NC(=O)C(OC)OC)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2
1
Fc1cc(cc(F)c1)CC(NC(=O)c1cc(cc(c1)/C(=N\OCC=C)/C)C(=O)N(CCC)CCC)C(O)C[NH2+]Cc1cc(OC)ccc1
1
Fc1cc(cc(F)c1)CC(NC(=O)c1cc(cc(c1)C(=O)N(CCC)CCC)CCO)C(O)C[NH2+]Cc1cc(OC)ccc1
1
S(=O)(=O)(N(c1cc(cc(c1)/C(=N/OC)/C)C(=O)NC([C@@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1cc(F)cc(F)c1)c1ccccc1)C
1
Fc1cc(cc(F)c1)CC(NC(=O)c1cc(cc(Oc2ccccc2)c1)C(=O)N(CCC)CCC)C(O)C[NH2+]Cc1cc(OC)ccc1
1
Fc1cc(cc(F)c1)CC(NC(=O)c1cc(cc(Oc2ccc(OC)cc2)c1)C(=O)N(CCC)CCC)C(O)C[NH2+]Cc1cc(OC)ccc1
1
S1(=O)(=O)N(c2cc(cc3n(cc(CC1)c23)CC)C(=O)N[C@H]([C@H](O)C[NH2+]C(CC)C)Cc1ccccc1)C
1
Fc1ccc(cc1-c1cccnc1F)[C@@]1(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(O)C[C@@H](C(=O)NC(C(C)C)C(=O)NCc1ccccc1)C)COc1cc(F)cc(F)c1)C(=O)NC(C)c1ccccc1)C
1
Fc1ncccc1-c1cc(ccc1)C1(N=C(N)N(C)C1=O)c1cc(nc(c1)CC)CC
1
Clc1ccc(N(S(=O)(=O)C)c2cc(ccc2)C(=O)NC(Cc2ccccc2)C(O)C[NH2+]C(C(=O)NC2CCCCC2)C)cc1
1
Fc1ncccc1-c1cc(ccc1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1
1
FCC#Cc1cc(ccc1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1
1
FCCC#Cc1cc(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#CCCO
1
FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)C#CCCCCO
1
Fc1ccc(cc1OCCCF)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1
1
FC(F)CCOc1cc(ccc1)[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]1COC)[C@H](O)C[NH2+]Cc1cc(OC)ccc1
1
O1CCC(CC1)CNC(=O)C(Cc1cc2cc(ccc2nc1N)-c1ccccc1C)C
1
Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(NC(=O)C)(C(CC)C)C1=O)CCc1ccccc1)C(O)C1[NH2+]CC(OCc2ccc(F)cc2)C1
1
Fc1ncccc1-c1cc(ccc1)C1(N=C(N)N(C)C1=O)c1cn(nc1)CC
1
Fc1ncccc1-c1cc(ccc1)C1(N=C(N)N(C)C1=O)c1cn(nc1)CCCC
1
s1cc(cc1C(=O)CC)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cccnc1F
1
O1c2c(cc(cc2)-c2cc(cnc2)C#CC)C2(N=C(N)N(C)C2=O)CC1(C)C
1
S1(=O)CC(Cc2cc(OC(COC)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]C(C)c2cc(ccc2)C(C)(C)C)C1
1
S1(=O)CC(Cc2cc(OC(COC)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2F)C(C)(C)C)C1
1
Fc1ccc(cc1C(F)(F)F)CC(NC(=O)C)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2
1
S(=O)(=O)(N(c1cc(ccc1)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)c1ccccc1
1
S1(=O)(=O)N(c2cc(cc3n(cc(CC1)c23)CC)C(=O)NC([C@H](O)C[NH2+]CC#C)Cc1ccccc1)C
1
S(=O)(=O)(N(c1cc(ccc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C(C(=O)NC1CCCCC1)C)c1ccc(OC)cc1)C
1
Clc1cc(N(S(=O)(=O)C)c2cc(ccc2)C(=O)NC(Cc2ccccc2)C(O)C[NH2+]C(C(=O)NC2CCCCC2)C)cc(Cl)c1
1
Clc1cccnc1-c1cc2cc(CC(C(=O)NCCC(C)(C)C)C)c(nc2cc1)N
1
O(C)c1cc(ccc1)C[NH2+]CC(O)C(NC(=O)C(N1CCC(NC(=O)C)(CC2CC2)C1=O)CCc1ccccc1)Cc1ccccc1
1
S1(=O)(=O)CC(Cc2cc(OC3CCC3)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
1
Fc1c(cccc1C#C)CC(NC(=O)COC)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2
1
s1ccnc1-c1cc(ccc1)CC(NC(=O)CC)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2
1