Datasets:
scikit-fingerprints
/
MoleculeNet_BACE

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1
SMILES
stringlengths
17
198
label
int64
0
1
Fc1cc(NC[C@@H](O)[C@@H](NC(=O)C=2[C@H](CCC)C(C(=O)C)=C(N(CC(OC(C)C)=O)C=2C)C)Cc2ccccc2)ccc1
0
O=C([O-])C(NC1=NC(Cc2c1cccc2)(C)C)Cc1ccccc1
0
Fc1ccc(nc1)C(=O)Nc1cc(ccc1)C12N=C(OC1COCC2)N
0
O(C(=O)C=1[C@@H](C)C(C(=O)N[C@H]([C@H](O)C[NH2+]C2CC2)Cc2ccccc2)=C(N(CC(=O)N(C(C)C)C)C=1C)C)Cc1ccccc1
0
O1CCN(CC1)C(=O)CN1C(C)=C(C(=O)N[C@H]([C@H](O)C[NH2+]C2CC2)Cc2ccccc2)[C@H](C)C(C(OCc2ccccc2)=O)=C1C
0
O(C(C)C)C(=O)CN1C(C)=C(C(=O)C)[C@@H](C)C(C(=O)N[C@H]([C@H](O)C[NH2+]C2CC2)Cc2ccccc2)=C1C
0
Fc1cc(NC[C@@H](O)[C@@H](NC(=O)C2=CN(CC(OC(C)C)=O)C(C)=C(C(=O)C)[C@H]2C)Cc2ccccc2)ccc1
0
Brc1ccc(cc1)COC(=O)C1[NH2+]CC2(C1)c1c(NC2=O)cccc1
0
O(C(C)C)C(=O)CN1C=C(C(=O)N[C@H](C)c2ccccc2)[C@@H](CCC)C(=C1)C(=O)N[C@H]([C@H](O)C[NH2+]C1CC1)Cc1ccccc1
0
s1c(nnc1C([NH3+])(Cc1ccccc1)C)-c1cc(cc(N(S(=O)(=O)C)C)c1)C(=O)NC(C)c1ccc(F)cc1
0
s1cccc1C1([NH2+]CC(O)C(NC(=O)C)Cc2cc(F)cc(F)c2)CCCCC1
0
Clc1ccc(nc1)C(=O)Nc1cc(ccc1)[C@@]1(N=C(N)CN(C)C1=O)C
0
Clc1ccc(nc1)C(=O)Nc1cc(ccc1)[C@@]1(N=C(N)C(=O)N(C1)C)C
0
Clc1ccc(nc1)C(=O)Nc1cc([C@@]2(N=C(N)C(=O)N(C2)C)C)c(F)cc1
0
[NH+]=1[C@@](C=2N(CCCN=2)C=1N)(c1cc(ccc1)C(C)(C)C)c1ccccc1
0
O(C)c1cc(NC[C@@H](O)[C@@H](NC(=O)C2=CN(C=C(C(OC(C)(C)C)=O)[C@H]2CCC)CC(OC(C)C)=O)Cc2ccccc2)ccc1
0
O(C)c1cc(NC[C@@H](O)[C@@H](NC(=O)C2=CN(C=C(C(=O)N[C@H](C)c3ccccc3)[C@H]2CCC)CC(OC(C)C)=O)Cc2ccccc2)ccc1
0
O(C(=O)C1=CN(C=C(C(=O)N[C@H]([C@H](O)C[NH2+]C2CC2)Cc2ccccc2)[C@@H]1C)CC(OC(C)C)=O)C(C)(C)C
0
s1cc(nc1N)C(Cc1ccccc1)c1ccc(OC)cc1
0
O(C(C)C)C(=O)CN1C=C(C(=O)N[C@H](C)c2ccccc2)[C@@H](C)C(=C1)C(=O)N[C@H]([C@H](O)C[NH2+]C1CC1)Cc1ccccc1
0
O(C(C)C)C(=O)CN1C(C)=C(C(=O)C)[C@@H](CCC)C(C(=O)N[C@H]([C@H](O)C[NH2+]C2CC2)Cc2ccccc2)=C1C
0
O1C2CCCCC2(N=C1N)c1cc(ccc1)-c1cc(ccc1)C#N
0
O(CC1CC1)c1cc(ccc1)-c1ccc(cc1)C1CC1C=1N=C(N)N(C)C(=O)C=1
0
O(C)c1cc(ccc1)C([NH2+]CC(O)C(NC(=O)c1cc(N2CCCC2=O)c2c(n(cc2)CC)c1)Cc1ccccc1)(C)C
0
O1C2CCCCC2(N=C1N)c1cc(ccc1)-c1cncnc1
0
O1C2COCCC2(N=C1N)c1cc(ccc1)-c1cc(OC)ccc1
0
Clc1ccc(cc1)C1(CCCC1)c1nc(sc1)N
0
O(C)c1cc(ccc1)C[NH2+]CC(O)C(NC(=O)c1c2c(n(c1)CCCC)cccc2)Cc1ccccc1
0
O1C2CCCCC2(N=C1N)c1cc(ccc1)-c1cc(OC)ccc1
0
O1C2COCCC2(N=C1N)c1cc(NC(=O)c2nc(oc2)C)ccc1
0
O(C(=O)C=1[C@H](C)C(C(=O)N[C@H]([C@H](O)C[NH2+]C2CC2)Cc2ccccc2)=C(N(CC(=O)N(C)C)C=1C)C)Cc1ccccc1
0
O=C1N(C)C(=NC(=C1)C1CC1c1ccc(cc1)-c1ccccc1C)N
0
S(=O)(=O)(N(Cc1ccccc1)C)c1cc(ccc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C(C(=O)NC1CCCCC1)C
0
Clc1ccc(nc1)C(=O)Nc1cc(ccc1)C12N=C(SCCC1C2)N
0
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CC1)c1occ(n1)C(C)(C)C
0
S(=O)(=O)(Cc1cc(ccc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C(C(=O)NC1CCCCC1)C)c1ccccc1
0
O(C)c1ccc(cc1C)[C@]1(N=C(N)N(C)C1=O)C12CC3CC(C1)CC(C2)C3
0
Clc1cc(cnc1)-c1cc(ccc1)C12N=C(OC1COCC2)N
0
O1C2COCCC2(N=C1N)c1cc(ccc1)-c1cc(ccc1)C#N
0
s1cc(cc1)-c1ccc(cc1)C1CC1C=1N=C(N)N(C)C(=O)C=1
0
Fc1ncccc1-c1cc(ccc1)C12N=C(OC1CCCC2)N
0
Brc1ccccc1C1C[NH2+]CC1C(=O)N1CCOCC1c1ccccc1
0
O=C1N(Cc2ccc(cc2)CNC(=O)NCCCC)C(NC1(CCc1ccccc1)CC(C)C)=N
0
S(=O)(=O)(Cc1ccccc1)c1cc(ccc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C(C(=O)NC1CCCCC1)C
0
s1cc(cc1-c1ccc(cc1)C1CC1C=1N=C(N)N(C)C(=O)C=1)C
0
O(C)c1nc(ccc1)-c1ccc(cc1)C1CC1C=1N=C(N)N(C)C(=O)C=1
0
Clc1cc2nc(n(c2cc1)C(CC(C)C)CC(=O)NCc1cc(F)ccc1)N
0
O(C(C)C)c1cc(ccc1)-c1ccc(cc1)C1CC1C=1N=C(N)N(C)C(=O)C=1
0
Brc1ccccc1C1C[NH2+]CC1C(=O)N1CCCCC1c1ccccc1
0
Clc1cc2nc(n(c2cc1)CCCC(=O)N(CC1CCCCC1)C)N
0
o1cccc1-c1ccc(cc1)C1CC1C=1N=C(N)N(C)C(=O)C=1
0
O=C1N(C)C(=NC(=C1)C1CC1c1ccc(cc1)-c1cc(ccc1)C(=O)N)N
0
Brc1cc(ccc1O)CC1CS(=O)(=O)CC([NH2+]Cc2ccccc2)C1O
0
O=C1N(C)C(=NC(=C1)C1CC1c1ccc(cc1)-c1cc(NC(=O)C)ccc1)N
0
S(=O)(=O)(N(C)c1cc(cc(OCCC([NH3+])(Cc2ccccc2)CO)c1)C(=O)NC(C)c1ccc(F)cc1)C
0
Clc1cc2nc(n(c2cc1)C(CC(=O)NCc1ccccc1)CC)N
0
Clc1cc2CC(N=C(NC(Cc3ccccc3)c3nc4occc4cn3)c2cc1)(C)C
0
Clc1cc2nc(n(c2cc1)C(CC(=O)NC(C(OC)=O)COC(C)(C)C)CC)N
0
Clc1cc2nc(n(c2cc1)CCCC(=O)NCC1CCCCC1)N
0
O(C(=O)C1[NH2+]CC2(C1)c1c(NC2=O)cccc1)C1CCN(CC1)C(=O)C
0
Clc1cc2nc(n(c2cc1)C(CC(=O)NC(C(=O)[O-])COC(C)(C)C)CC)N
0
Clc1cc2nc(n(c2cc1)C(CC(=O)NCCC(C)(C)C)CC)N
0
S1(=O)(=O)NCC2(N1c1cc(F)ccc1)CC([NH+](CC2)Cc1cc(OC)ccc1)C
0
S(=O)(=O)(N(C)c1cc(cc(c1)C(OCC([NH2+]C)(Cc1ccccc1)CO)=O)C(=O)NC(C)c1ccc(F)cc1)C
0
S(=O)(=O)(N(C)c1cc(cc(NCCC([NH3+])(Cc2ccccc2)CO)c1)C(=O)NC(C)c1ccc(F)cc1)C
0
S(CCC([NH3+])(Cc1ccccc1)CO)c1cc(cc(N(S(=O)(=O)C)C)c1)C(=O)NC(C)c1ccc(F)cc1
0
S(=O)(=O)(CCC([NH3+])(Cc1ccccc1)CO)c1cc(cc(N(S(=O)(=O)C)C)c1)C(=O)NC(C)c1ccc(F)cc1
0
S(=O)(=O)(N(C)c1cc(cc(c1)COCC([NH3+])(Cc1ccccc1)COC)C(=O)NC(C)c1ccc(F)cc1)C
0
O(C)c1cc(ccc1)C(=O)NCC(O)C(NC(=O)c1c2cccnc2n(c1)C(=O)N(CCCC)C)Cc1ccccc1
0
S(=O)(=O)(NCC(O)C(NC(=O)c1c2cccnc2n(c1)C(=O)N(CCCC)C)Cc1ccccc1)c1cc(OC)ccc1
0
OC(C(NC(=O)c1c2cccnc2n(c1)C(=O)N(CCCC)C)Cc1ccccc1)C[NH2+]C1CC1
0
Brc1cc(ccc1O)CC1CS(=O)(=O)CC([NH3+])C1O
0
n1cc(ccc1)-c1cc(ccc1)C1(N=C(C(C)C)C(=N1)N)C
0
O(C)c1nccc(c1)-c1ccc(cc1)C1CC1C=1N=C(N)N(C)C(=O)C=1
0
O=C1N(C)C(=NC(=C1)C1CC1c1ccc(cc1)-c1ccc(cc1)C)N
0
O=C1N(C)C(=NC(C1)(C)[C@H]1C[C@@H]1c1ccccc1)N
0
Clc1cc2CC(N=C(NC(Cc3ccccc3)c3ncccn3)c2cc1)(C)C
0
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1occ(n1)C(C)(C)C
0
S1(=O)CC(Cc2cc(OC(COC)C(F)(F)F)c(N)c(F)c2)C(O)C([NH3+])C1
0
s1c(ccc1C)-c1ccc(cc1)C1CC1C=1N=C(N)N(C)C(=O)C=1
0
O=C1N(C)C(=NC(=C1)CCc1ccccc1)N
0
Clc1cc2CC(N=C(NC(Cc3ccccc3)c3ocnn3)c2cc1)(C)C
0
Clc1cc2nc(n(c2cc1)CCCC(=O)NC(C)C)N
0
Clc1cc2nc(n(c2cc1)CCCC(=O)N(Cc1cc(F)ccc1)C)N
0
O=C1N(C)C(=NC(=C1)CCc1ccc(cc1)-c1ccccc1)N
0
O1C2COCCC2(N=C1N)c1cc(NC(=O)c2ncccc2)ccc1
0
Brc1cc(ccc1)C12N=C(OC1CCCC2)N
0
O1C2CCCCC2(N=C1N)c1cc(NC(=O)c2ncccc2)ccc1
0
O=C1N(C)C(=N[C@](C1)(CCc1ccccc1)C)N
0
s1cc(nc1N)C1(CCCC1)c1ccccc1
0
Clc1cc2nc(n(c2cc1)C(CC(C)C)CC(=O)NCc1ncccc1)N
0
Clc1cc2nc(n(c2cc1)C(CC(=O)NCC1CC1)CC)N
0
Clc1cc2nc(n(c2cc1)C(CC(C)C)CC(=O)NC(C)C)N
0
Clc1cc2nc(n(c2cc1)CCCC(=O)NCc1cc(F)ccc1)N
0
Clc1cc2CC(N=C(NC(Cc3ccccc3)c3nc(ccn3)C)c2cc1)(C)C
0
Clc1cc2nc(n(c2cc1)C(CC(=O)NCc1ccc(F)cc1)CC)N
0
Clc1cc2nc(n(c2cc1)C(CC(=O)NCCC1CC[NH2+]C1)CC)N
0
Clc1cc2nc(n(c2cc1)CCCC(=O)NC1CC[NH+](CC1)C)N
0
Clc1cc2CC(N=C(NC(Cc3ccccc3)c3oc(nn3)C)c2cc1)(C)C
0
Clc1cc2nc(n(c2cc1)C(CC(=O)NCc1cc(F)ccc1)CC)N
0