Datasets:
msb-roshan
/
BACE

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Class
int64
0
1
SMILES
stringlengths
15
166
1
[NH3+]CCc1ccc(O)c(C2CCCCC2)c1
1
CCc1cc(CC[NH3+])ccc1O
1
CC([NH3+])Cc1ccc(O)cc1
1
[NH3+]CCc1ccc(O)cc1
1
Cc1ccccc1-c1ccc2nc(N)c(CC(C)C(=O)NCCC(C)(C)C)cc2c1
1
CCC(C)C1(NC(C)=O)CCN(C(CCc2ccccc2)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2CC(O)C[NH2+]2)C1=O
1
CC(=O)NC(Cc1ccc(C)c(F)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
1
CCCN(CCC)C(=O)c1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)cc(/C(C)=N\OC)c1
1
CCCS(=O)(=O)N(C)c1cc2cc(c1)C(=O)NC(C(O)C[NH2+]Cc1cccc(C(C)C)c1)Cc1cccc(c1)OCCCCN2
1
CC(C)c1cccc(C2([NH2+]CC(O)C3Cc4cccc(c4)OCCCCOc4cc(cc(N5CCCC5=O)c4)C(=O)N3)CC2)c1
1
CCC(C)C1(NC(C)=O)CCN(C(CCc2ccccc2)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2CC(OCc3cccnc3)C[NH2+]2)C1=O
1
COCC(=O)NC(Cc1cc(F)cc(-c2nccs2)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
1
C#Cc1cc(F)cc(CC(NC(=O)COC)C(O)C[NH2+]C2CC3(CCC3)Oc3ncc(CC(C)(C)C)cc32)c1
1
CC(=O)NC(Cc1ccc(F)c(F)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
1
CCCS(=O)(=O)N(C)c1cc2cc(c1)C(=O)NC(C(O)C[NH2+]C1(c3cccc(C(C)C)c3)CC1)Cc1cccc(c1)OCCCCN2
1
CC(C)(C)c1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)c3)C2O)c1
1
COC[C@@H](Oc1cc(CC2CS(=O)(=O)CC([NH2+]Cc3cccc(C(C)(C)C)c3)C2O)cc(F)c1N)C(F)(F)F
1
CC(C)(O)c1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)c3)C2O)c1
1
CC(C)(CO)c1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)c3)C2O)c1
1
CC(=O)NC(Cc1ccc(F)c(OC(F)(F)F)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
1
CC(=O)NC(Cc1cccc(C(F)(F)F)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
1
CCn1cc(C2(c3cccc(NC(=O)c4ccccn4)c3)N=C(N)c3c(F)cccc32)cc(C)c1=O
1
CCc1ccc2c(c1)C([NH2+]CC(O)C1Cc3cccc(c3)CCCCn3cc(cc(N4CCCC4)c3=O)C(=O)N1)CC1(CCC1)O2
1
CC#Cc1cncc(-c2cccc(C3(c4cc(C)c(=O)n(CC)c4)N=C(N)c4c(F)cc(F)cc43)c2)c1
1
CCCOC1C[NH2+]C(C(O)C(Cc2cc(F)cc(F)c2)NC(=O)C(CCc2ccccc2)N2CCC(NC(C)=O)(C(C)CC)C2=O)C1
1
CCC(C)C1(NC(C)=O)CCN(C(CCc2ccccc2)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2CC(Oc3ccccc3)C[NH2+]2)C1=O
1
CCC(C)C1(NC(C)=O)CCN(C(CCc2ccccc2)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2CC(Oc3ccccn3)C[NH2+]2)C1=O
1
CCC(C)C1(NC(C)=O)CCN(C(CCc2ccccc2)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2CC(OCc3cccc(C(F)(F)F)c3)C[NH2+]2)C1=O
1
CC(C)(C)Cc1cnc2c(c1)C([NH2+]CC(O)C1Cc3cccc(c3)CCCn3cc(ccc3=O)C(=O)N1)CC1(CCC1)O2
1
CCn1cc2c3c(cc(C(=O)NC(Cc4ccccc4)[C@H](O)C[NH2+]CCC(F)(F)F)cc31)N(C)S(=O)(=O)CC2
1
CCOc1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(C(F)(F)F)c2)cc(N(c2ccccc2)S(C)(=O)=O)c1
1
C[C@@H](Oc1cc(CC2CS(=O)(=O)CC([NH2+]Cc3cccc(C(C)(C)C)c3)C2O)cc(F)c1N)C(F)(F)F
1
CC(CC(O)C(COc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)NC(C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)NC(C(=O)NCc1ccccc1)C(C)C
1
CC(O)C(=O)NC(Cc1cccc(-c2nccs2)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
1
CC(C)c1cccc(C[NH2+]CC(O)C2COC/C=C/C[C@H](c3ccccc3)NC(=O)c3cc(cc(N(C)S(C)(=O)=O)c3)C(=O)N2)c1
1
C#Cc1cccc(CC(NC(=O)COC)C(O)C[NH2+]C2CC3(CCC3)Oc3ncc(CC(C)(C)C)cc32)c1
1
CC(=O)NC(Cc1ccccc1F)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
1
COc1ccc(CC(NC(C)=O)C(O)C[NH2+]C2CC3(CCC3)Oc3ncc(CC(C)(C)C)cc32)cc1F
1
CC(CC(O)C(COCc1ccccc1)NC(=O)c1cc(C(=O)NC(C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)NC(C(=O)NCc1ccccc1)C(C)C
1
C#Cc1cc(CC(NC(=O)COC)C(O)C[NH2+]C2CC3(CCC3)Oc3ncc(CC(C)(C)C)cc32)ccc1F
1
CC(=O)NC(Cc1cccc(-c2nccs2)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
1
CC(=O)NC(Cc1ccc(F)c(C)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
1
CCCN(CCC)C(=O)c1cc(C(C)=O)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)c1
1
COCCOC[C@@H](Oc1cc(CC2CS(=O)(=O)CC([NH2+]Cc3cccc(C(C)(C)C)c3)C2O)cc(F)c1N)C(F)(F)F
1
COCC(=O)NC(Cc1cccc(-c2nccs2)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
1
CCCOC1C[NH2+]C(C(O)C(Cc2cc(F)cc(F)c2)NC(=O)C(CCc2ccccc2)N2CCC(C(O)CCC)C2=O)C1
1
CCn1cc2c3c(cc(C(=O)NC(Cc4ccccc4)C(O)C[NH2+]C4CCOCC4)cc31)N(C)S(=O)(=O)CC2
1
CCn1cc2c3c(cc(C(=O)NC(Cc4ccccc4)[C@H](O)CNc4ccccc4)cc31)N(C)S(=O)(=O)CC2
1
CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)C[NH2+]C4CCOCC4)cc13)N(CC)S(=O)(=O)CC2
1
CC(C)c1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(C(F)(F)F)c2)cc(N(c2ccccc2)S(C)(=O)=O)c1
1
CC(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)C)cc21
1
CCCC(O)C1CCN(C(CCc2ccccc2)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)C1=O
1
CCCOC1C[NH2+]C(C(O)C(Cc2cc(F)cc(F)c2)NC(=O)C(CCc2ccccc2)N2CCC(CC(C)C)C2=O)C1
1
COCC(=O)NC(Cc1cccc(-c2nc(C)cs2)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
1
CCOCC(=O)NC(Cc1cccc(-c2nccs2)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
1
CC(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
1
CCC(C)C1(NC(C)=O)CCN(C(CCc2ccccc2)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2CC(Oc3cccnc3)C[NH2+]2)C1=O
1
CCCO/N=C(/C)c1cc(C(=O)NC(Cc2cc(F)cc(F)c2)[C@@H](O)C[NH2+]Cc2cccc(OC)c2)cc(N(c2ccccc2)S(C)(=O)=O)c1
1
CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+]C(C)(C)c2cccc(C(F)(F)F)c2)cc(N2CCCCS2(=O)=O)c1
1
CC(C)(C)c1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3cc(F)c(N)c(OCC(F)F)c3)C2O)c1
1
CC(C)(C)c1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3cc(F)c(N)c(OCC(F)(F)F)c3)C2O)c1
1
CC1(C)OCc2ccc(C[NH2+]C3CS(=O)(=O)CC(Cc4cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)c4)C3O)cc21
1
Cc1cc(C2(c3cccc(C#CC4CC4)c3)N=C(N)c3c(F)cccc32)cn(C)c1=O
1
CCC(C)C1(NC(C)=O)CCN(C(CCc2ccccc2)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)C1=O
1
COCC(=O)NC(Cc1ccc(F)c(-c2nccs2)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
1
CC(C)(C)Cc1cnc2c(c1)C([NH2+]CC(O)C(Cc1cccc(-c3nccs3)c1)NC(=O)C1CCCO1)CC1(CCC1)O2
1
CC#Cc1cncc(-c2cccc(C3(c4ccnc(C(F)F)c4)N=C(N)c4c(F)cccc43)c2)c1
1
CC(=O)NC(Cc1ccc(F)cc1F)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
1
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
1
COCC(=O)NC(Cc1cccc(-c2cscn2)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
1
CC(C)(C)Cc1cc(C[NH2+]C2CS(=O)(=O)CC(Cc3cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)c3)C2O)no1
1
CO[C@@H](C)C(=O)NC(Cc1cccc(-c2nccs2)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
1
CCCCN(C)C(=O)n1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)c2ccccc21
1
CC(C)c1cccc(C[NH2+]CC(O)C2COC/C=C\CCN(C)C(=O)c3cc(cc(N(C)S(C)(=O)=O)c3)C(=O)N2)c1
1
CCc1cn2c3c(cc(C(=O)NC(Cc4ccccc4)[C@H](O)C[NH2+]Cc4cccc(C(F)(F)F)c4)cc13)OS(=O)(=O)CC2
1
CCC[NH2+]C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc2c3c(cn(CC)c3c1)CCS(=O)(=O)N2C
1
CCc1cn2c3c(cc(C(=O)NC(Cc4ccccc4)C(O)C[NH2+]Cc4cccc(OC)c4)cc13)N(C)S(=O)(=O)C2
1
CCc1cc(CC2CS(=O)(=O)CC([NH2+]Cc3cccc(C(C)(C)C)c3)C2O)cc(F)c1NC(C)=O
1
CC(=O)NC(Cc1ccc2c(c1)OCO2)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
1
CCCCn1cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)N(C)C2=O)cn1
1
CCCc1scc(-c2cn[nH]c2)c1CC(NC1=NC(C)(C)Cc2cc(Cl)ccc21)C(=O)[O-]
1
CC(C)(C)c1cccc(C[NH2+]C2C[S+]([O-])CC(Cc3cc(F)c(N)c(OCC(F)(F)F)c3)C2O)c1
1
CCn1cc(C2(c3cccc(-c4cncc(C#N)c4)c3)N=C(N)c3c(F)cccc32)cc(C)c1=O
1
CC(=O)NC(Cc1ccc(Cl)cc1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
1
CCCCN(C)C(=O)n1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(CC)c2)c2cccnc21
1
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CCC(=NO)CC1
1
COc1cccc(C[NH2+]C[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(/C(C)=N\O)cc(N(c3ccccc3)S(C)(=O)=O)c2)c1
1
CCn1cc2c3c(cc(C(=O)NC(Cc4ccccc4)[C@H](O)C[NH2+]C4CC4)cc31)N(C)S(=O)(=O)CC2
1
CCc1cn2c3c(cc(C(=O)NC(Cc4ccccc4)C(O)C[NH2+]C4CCCCC4)cc13)N(C)S(=O)(=O)CC2
1
CC(C)(C)Cc1cnc2c(c1)C([NH2+]CC(O)C(Cc1cccc(-c3nccs3)c1)NC(=O)[C@@H]1CCCO1)CC1(CCC1)O2
1
COCC(=O)NC(Cc1cccc(-c2ccccn2)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
1
COCC(=O)NC(Cc1cc(-c2nccs2)ccc1F)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
1
COC(OC)C(=O)NC(Cc1cccc(-c2nccs2)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
1
CO/N=C(\C)c1cc(C(=O)NC(Cc2cc(F)cc(F)c2)[C@@H](O)C[NH2+]Cc2cccc(OC)c2)cc(N(c2ccccc2)S(C)(=O)=O)c1
1
CCCN(CCC)C(=O)c1cc(Oc2ccccc2)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)c1
1
CCCN(CCC)C(=O)c1cc(Oc2ccc(OC)cc2)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)c1
1
CCC(C)[NH2+]C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc2c3c(cn(CC)c3c1)CCS(=O)(=O)N2C
1
COc1ccc([C@@]2(c3ccc(F)c(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cc1C
1
CCc1cc(C2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cc(CC)n1
1
CC([NH2+]CC(O)C(Cc1ccccc1)NC(=O)c1cccc(N(c2ccc(Cl)cc2)S(C)(=O)=O)c1)C(=O)NC1CCCCC1