Datasets:
scikit-fingerprints
/
MoleculeNet_BACE

Dataset card Viewer Files Community
1
SMILES
stringlengths
17
198
label
int64
0
1
n1ccc2c(cccc2)c1N
0
n1c2c(ccc1N)cccc2
0
O1CC[NH+](CC1)CC(O)COc1cc(ccc1C)C
0
O=C1NC(=NC(=C1)CCC)N
0
OC(C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C([NH3+])Cc1c2c([nH]c1)cccc2)Cc1c2c([nH]c1)cccc2)CO)CCC(=O)[O-])C(C)C)CC(=O)N)CC(C)C)CC(C(=O)NC(C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1ccccc1)C(=O)[O-])C)C
1
S(=O)(=O)(CC(NC(OCn1nc(cc1C)C)=O)C(=O)NC(C(O)CC(C(=O)NC(C(C)C)C(=O)NCC(C)C)C)CC(C)C)C
1
OC(C(NC(=O)C(NC(=O)C(NC(=O)C([NH3+])CCC(=O)[O-])CC(C)C)CC(=O)[O-])CC(C)C)CC(C(=O)NC(C(C)C)C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1ccccc1)C(=O)[O-])C
1
Fc1cc(cc(F)c1)CC(NC(=O)c1cc(cc(c1)C)C(=O)N1CCCC1COC)C(O)C1[NH2+]CC(Oc2ccccc2)C1
1
S(=O)(=O)(N1CC([NH2+]CC1)C(O)C(NC(=O)c1cc(cc(c1)C)C(=O)N1CCCC1COC)Cc1cc(F)cc(F)c1)c1cc(ccc1)C
1
S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C(O)CC(OC)C(=O)NC(C(C)C)C(=O)NCc1ccccc1)COc1cc(F)cc(F)c1)C(=O)NC(C)c1ccccc1)C
1
OC(C(NC(=O)C(NC(=O)C(NC(=O)C([NH3+])CCC(=O)[O-])C(C)C)CC(=O)N)CC(C)C)CC(C(=O)NC(C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1ccccc1)C(=O)[O-])C)C
1
s1cc(cc1C12N=C(N)N(C)C(=O)C1CN(C2)c1nc(OC)ccc1)-c1cc(ccc1)C#N
1
S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C(O)CC(C(=O)NC(C(C)C)C(=O)NC(C)C)C)CC(C)C)C(=O)NC(C)c1ccccc1)C
1
Clc1cc(sc1C1(NC(=[NH2+])N(C)C(=O)C1)C)-c1cc(cnc1)C#CC
1
S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(OC)ccc1)C(=O)NC(C)c1ccccc1)C
1
s1cc(cc1C12N=C(N)N(C)C(=O)C1CN(C2)C(=O)c1ccccc1)-c1cc(ccc1)C#N
1
s1cc(cc1C12N=C(N)N(C)C(=O)C1CN(C2)c1ncccc1OC)-c1cc(ccc1)C#N
1
S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C(O)CC(OCCOC)C(=O)NC(C(C)C)C(=O)NCc1ccccc1)COc1cc(F)cc(F)c1)C(=O)NC(C)c1ccccc1)C
1
O=C1N(C)C(=[NH2+])NC1(C1CC1)c1cc(ccc1)-c1cc(cnc1)C#CC
1
s1cc(cc1C12N=C(N)N(C)C(=O)C1CN(C2)c1ncccc1C#N)-c1cc(ccc1)C#N
1
O=C(c1cc2CN(CCC(=O)N(C)C3CCCCC3)C(=[NH+]c2cc1)N)c1ccccc1
1
S1(=O)(=O)N(c2cc(cc3n(cc(CC1)c23)CC)C(=O)NC(Cc1ccccc1)C(O)(O)C[NH2+]C1CCOCC1)C
1
Clc1cc(cc(C)c1NC(=O)C)CN\C(=N/C(=O)c1c(nsc1C)-c1ccc(OC)cc1)\N
1
S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(Cc1ccccc1)C[NH2+]C(C(O)C)C(=O)NCC(C)C)C(=O)NC(C)c1ccccc1)C
1
O1CCCCCCNC(=O)CC(NC(=O)C(NC1=O)C(C)C)C(=O)NC(C(O)CC(C(=O)NC(C(C)C)C(=O)NCc1ccccc1)C)CC(C)C
1
Fc1ccc(NC(=O)C(CC([NH3+])C(NC(=O)c2cc(ccc2)C(=O)N(CCC)CCC)Cc2ccccc2)C)cc1
1
Fc1c2c(ccc1)C([NH+]=C2N)(c1cc(ccc1)-c1cncnc1)c1cc(ncc1)C(F)F
1
Clc1cc(cc(Cl)c1N)CN\C(=N/C(=O)c1c(nsc1C)-c1ccc(OC)cc1)\N
1
s1cc(cc1C1(N=C(N)N(C)C(=O)C1)C)-c1cc(ccc1)C#N
1
Clc1cc(cnc1)-c1cc(ccc1)C1(NC(=[NH2+])N(C)C1=O)C1CC1
1
s1c(ccc1-c1cc(C#N)c(F)cc1)C12N=C(N)N(C)C(=O)C1CN(C2)c1ccccc1
1
O(C)c1cc(ccc1)-c1cc(ccc1)C1(NC(=[NH2+])N(C)C1=O)c1ccccc1
1
O(C)c1cc(ccc1)-c1cc(ccc1)C1(N=C(N)N(C)C(=O)C1)C
1
O(C)c1cc(ccc1)CN1CC(NC1=O)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(N(C)C)ccc1
1
O=C1N(C)C(=[NH2+])NC1(c1cc(ccc1)-c1cccnc1)c1ccccc1
1
O(c1cc2CN(C(CCC(=O)N(C)C3CCCCC3)C3CCCCC3)C(=[NH+]c2cc1)N)c1ccccc1
1
O=C1N(C)C(=[NH2+])NC1(c1ccccc1)c1ccccc1
1
O=C1NC(CN1Cc1ccccc1)(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(N(C)C)ccc1
1
n1c2c(cc(cc2)-c2ccccc2C#CC(C)(C)C)ccc1N
1
O=C(NCC1CCCCC1)CCc1cc2c(nc1N)cccc2
1
O=C(N(C)C1CCCCC1)CCc1cc2c(nc1N)cccc2
1
s1cc(cc1)-c1cc2c(nc(N)cc2)cc1
1
Clc1cc(C[NH+]2CCC(NC(=O)COc3ccc(S(=O)(=O)N)cc3C)CC2)c(OC(C)C)c(OC)c1
1
Clc1cc(C[NH+]2CCC(NC(=O)COc3ccc(S(=O)(=O)N)cc3)CC2)c(OC(C)C)c(OC)c1
1
Oc1ccc(cc1C1CCCCC1)CC[NH3+]
1
Oc1ccc(cc1CC)CC[NH3+]
1
Oc1ccc(cc1)CC([NH3+])C
1
Oc1ccc(cc1)CC[NH3+]
1
O=C(NCCC(C)(C)C)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(O)C1
1
Fc1cc(ccc1C)CC(NC(=O)C)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2
1
Fc1cc(ccc1)CC(NC(=O)C)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\OC)/C)C(=O)N(CCC)CCC)C(O)C[NH2+]Cc1cc(OC)ccc1
1
S(=O)(=O)(N(C)c1cc2cc(NCCCCOc3cc(CC(NC2=O)C(O)C[NH2+]Cc2cc(ccc2)C(C)C)ccc3)c1)CCC
1
O1CCCCOc2cc(CC(NC(=O)c3cc(N4CCCC4=O)cc1c3)C(O)C[NH2+]C1(CC1)c1cc(ccc1)C(C)C)ccc2
1
Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(NC(=O)C)(C(CC)C)C1=O)CCc1ccccc1)C(O)C1[NH2+]CC(OCc2cccnc2)C1
1
Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(NC(=O)C)(C(CC)C)C1=O)CCc1ccccc1)C(O)C1[NH2+]CC(OCc2ncccc2)C1
1
s1ccnc1-c1cc(cc(F)c1)CC(NC(=O)COC)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2
1
Fc1cc(cc(c1)C#C)CC(NC(=O)COC)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2
1
Fc1cc(ccc1F)CC(NC(=O)C)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2
1
Fc1cc(cc(F)c1)CC(NC(=O)c1cc(cc(c1)C(=O)N(CCC)CCC)C(O)C)C(O)C[NH2+]Cc1cc(OC)ccc1
1
S(=O)(=O)(N(C)c1cc2cc(NCCCCOc3cc(CC(NC2=O)C(O)C[NH2+]C2(CC2)c2cc(ccc2)C(C)C)ccc3)c1)CCC
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(ccc2)C(C)(C)C)C1
1
S1(=O)(=O)CC(Cc2cc(O[C@H](COC)C(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+]Cc2cc(ccc2)C(O)(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+]Cc2cc(ccc2)C(CO)(C)C)C1
1
Fc1ccc(cc1OC(F)(F)F)CC(NC(=O)C)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2
1
FC(F)(F)c1cc(ccc1)CC(NC(=O)C)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2
1
Fc1ccc(cc1C#N)CC(NC(=O)C)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2
1
Fc1c2c(ccc1)C(N=C2N)(C=1C=C(C)C(=O)N(C=1)CC)c1cc(NC(=O)c2ncccc2)ccc1
1
O=C(NCC1CCCCC1)C(Cc1cc2cc(ccc2nc1N)-c1ccccc1C)C
1
O1c2c(cc(cc2)CC)C([NH2+]CC(O)C2NC(=O)C=3C=C(N4CCCC4)C(=O)N(CCCCc4cc(C2)ccc4)C=3)CC12CCC2
1
Fc1c2c(cc(F)c1)C(N=C2N)(C=1C=C(C)C(=O)N(C=1)CC)c1cc(ccc1)-c1cc(cnc1)C#CC
1
Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(NC(=O)C)(C(CC)C)C1=O)CCc1ccccc1)C(O)C1[NH2+]CC(OCCC)C1
1
Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(NC(=O)C)(C(CC)C)C1=O)CCc1ccccc1)C(O)C1[NH2+]CC(Oc2ccccc2)C1
1
Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(NC(=O)C)(C(CC)C)C1=O)CCc1ccccc1)C(O)C1[NH2+]CC(Oc2ncccc2)C1
1
Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(NC(=O)C)(C(CC)C)C1=O)CCc1ccccc1)C(O)C1[NH2+]CC(OCc2cc(ccc2)C(F)(F)F)C1
1
O1c2ncc(cc2C([NH2+]CC(O)C2NC(=O)C=3C=CC(=O)N(CCCc4cc(C2)ccc4)C=3)CC12CCC2)CC(C)(C)C
1
Fc1ccc(cc1CC(NC(=O)COC)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2)C#C
1
Fc1cc(cc(F)c1)CC(NC(=O)c1cc(cc(c1)/C(=N\O)/C)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)NC([C@H](O)C[NH2+]CCC(F)(F)F)Cc1ccccc1)C
1
S(=O)(=O)(N(c1cc(cc(OCC)c1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(ccc1)C(F)(F)F)c1ccccc1)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(OCc2cc(ccc2)C#N)C1
1
S1(=O)(=O)CC(Cc2cc(O[C@@H](C(F)(F)F)C)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
1
S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C(O)CC(C(=O)NC(C(C)C)C(=O)NCc1ccccc1)C)COc1cc(F)cc(F)c1)C(=O)NC(C)c1ccccc1)C
1
s1ccnc1-c1cc(ccc1)CC(NC(=O)C(O)C)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2
1
S(=O)(=O)(N(C)c1cc2cc(c1)C(=O)N[C@H](C\C=C\COCC(NC2=O)C(O)C[NH2+]Cc1cc(ccc1)C(C)C)c1ccccc1)C
1
O1c2ncc(cc2C([NH2+]CC(O)C(NC(=O)COC)Cc2cc(ccc2)C#C)CC12CCC2)CC(C)(C)C
1
Fc1ccccc1CC(NC(=O)C)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2
1
Fc1cc(ccc1OC)CC(NC(=O)C)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2
1
S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C(O)CC(C(=O)NC(C(C)C)C(=O)NCc1ccccc1)C)COCc1ccccc1)C(=O)NC(C)c1ccccc1)C
1
Fc1ccc(cc1C#C)CC(NC(=O)COC)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2
1
s1ccnc1-c1cc(ccc1)CC(NC(=O)C)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2
1
Fc1ccc(cc1C)CC(NC(=O)C)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2
1
Fc1cc(cc(F)c1)CC(NC(=O)c1cc(cc(c1)C(=O)N(CCC)CCC)C(=O)C)C(O)C[NH2+]Cc1cc(OC)ccc1
1
S(=O)(=O)(N(c1cc(cc(c1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(ccc1)C(F)(F)F)C1CCCC1)c1ccccc1)C
1
S1(=O)(=O)CC(Cc2cc(O[C@H](COCCOC)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)COC)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2
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)cccc2OC
1
Fc1ccc(cc1OC)CC(NC(=O)C)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2
1