smiles stringlengths 6 366 | -logKd/Ki float64 0.4 9.3 |
|---|---|
Cc1cc(CNc2ncc(Br)c(Nc3cc(CCc4ccccc4)n[nH]3)n2)on1 | 8.6 |
O=C(Nc1ccnc(NC(=O)C2CC2F)c1)c1c(Cl)cccc1Cl | 8.6 |
COc1cc(-c2n[nH]c3ccc(CC(C#N)C(=O)NC(C)(C)CO)cc23)cc(OC)c1OC | 8.6 |
CCc1ccc2c(c1)C([NH2+]CC(O)C1Cc3cccc(c3)CCCCn3cc(ccc3=O)C(=O)N1)CC1(CCC1)O2 | 8.6 |
CC12CCC(=O)C=C1CCC1C2C(=O)CC2(C)C(C(=O)CO)CCC12 | 8.6 |
CC1=C(C(=O)NC(C)C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)NC(Cc2ccccc2)C(O)C(C)CO)Cc2ccccc21 | 8.6 |
CC#Cc1cncc(-c2cccc(C3(c4cc(C)c(=O)n(CC)c4)NC(=[NH2+])c4c(F)cccc43)c2)c1 | 8.61 |
CNC(=O)C[NH2+]C(C(=O)N1CCC1C(=O)NCc1ccc(C(N)=[NH2+])cc1)C1CCCCC1 | 8.61 |
NC(=[NH2+])NCCCC(NC(=O)C1CC[NH+]2CCC([NH3+])(Cc3ccccc3)C(=O)N12)C(O)c1nccs1 | 8.62 |
NC(=O)CC1CC(C2=CNC(Cc3ccccc3)(CC(O)C(Cc3ccccc3)NC(=O)OC3CCOC3)C2=O)c2ccccc21 | 8.62 |
COC(=O)NC(C(=O)N[NH+](Cc1ccc(Br)cc1)CC(O)(Cc1ccccc1)C(=O)NC1c2ccccc2CC1O)C(C)(C)C | 8.62 |
CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CC[NH+](C)CC4)ccc3OCC)nc12 | 8.62 |
Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2nc(NCC[NH+]3CCOCC3)ncc2c1 | 8.62 |
COc1cc(Nc2nccc(Nc3cnc4ccccc4c3)n2)ccc1N1CCOCC1 | 8.62 |
NS(=O)(=O)c1ccc(C(=O)NCC(F)(F)C(F)(F)C(F)(F)F)cc1 | 8.62 |
NS(=O)(=O)c1ccc(-c2cn(-c3cccc4ccccc34)nn2)s1 | 8.62 |
COc1ccc2c(c1)C=C1Cn3c-2c(C2CCCCC2)c2ccc(cc23)C(=O)NS(=O)(=O)N(C)CCCCN(C)C1=O | 8.62 |
OCC1OC(OC2C(CO)OC(OCCCCCCC3CCCCC3)C(O)C2O)C(O)C(O)C1O | 8.62 |
CC(O)C1CCN(c2nccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)CC1 | 8.62 |
O=c1ccn(C2OC(CO)C(O)C2O)c(=O)[nH]1 | 8.62 |
CC(=O)NC1C(O)CC(C(=O)[O-])OC1C(O)C(O)CO | 8.62 |
OCC1CCN(c2nccnc2OC2CN(c3ccc4ccccc4n3)C2)CC1 | 8.62 |
O=NC(=O)CNS(=O)(=O)c1ccc(-c2ccccc2)cc1 | 8.63 |
O=C(NCC[N+]1CCOCC1)c1ccc(-c2nccc3ccccc23)cc1 | 8.63 |
NS(=O)(=O)c1ccc(C(=O)NCc2ccccc2F)cc1 | 8.64 |
CC(NC(=O)C(Cc1ccccc1)NC(=O)C(S)Cc1ccccc1)C(=O)[O-] | 8.64 |
CN(C)C(=O)C(C1CCC(c2cccc3ncnn23)CC1)C([NH3+])C(=O)N1CCC(F)C1 | 8.64 |
COc1ccc(-n2cnc3ccc(-c4n[nH]c(=S)o4)cc32)cc1 | 8.64 |
C=C(C)COc1ccc(C2C3=C(CC(C)(C)CS3(=O)=O)Nc3c(O)cccc3N2C(=O)c2nc(C)oc2C)c(F)c1 | 8.64 |
NS(=O)(=O)c1cc2ccccc2o1 | 8.64 |
CNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F | 8.64 |
CCC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C1CCCN1C(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)CNC(=O)C[NH3+])C(=O)NC(CC(C)C)C(=O)[O-] | 8.64 |
COc1[nH]nc2ncc(NC(=O)c3c(F)ccc(NC(=O)c4cccc(C(C)(C)C#N)c4)c3F)cc12 | 8.64 |
O=C1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O | 8.64 |
CC(NC(=O)C1(S(C)=O)C(C)C1(Cl)Cl)c1ccc(Br)cc1 | 8.64 |
CC(=O)SC1CC2=CC(=O)CCC2(C)C2CCC3(C)C(CCC34CCC(=O)O4)C12 | 8.65 |
Cc1cccc2scc(Cn3c(SCCCC(=O)[O-])nc4ccccc43)c12 | 8.65 |
NS(=O)(=O)c1ccc(C(=O)NCc2cc(F)ccc2F)cc1 | 8.66 |
N#CC1=C(c2cccc3ccccc23)CN(C(=O)Cc2cncn2Cc2ccc(C#N)cc2)CC1 | 8.66 |
CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(S(=O)(=O)c3c(C)noc3C)CC2)cc1 | 8.66 |
CONC(=O)c1ccc(C)c(Nc2ncnn3cc(C(=O)NC(C)c4ccccc4)c(C)c23)c1 | 8.66 |
[NH3+]C1(C(=O)NCc2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1 | 8.66 |
CN(C(=O)N1CC(c2cc(F)ccc2F)=CC1(CO)c1ccccc1)C1CC[NH+](C)CC1F | 8.66 |
CC(C)(C)NC(=O)C1CC2CCCCC2C[NH+]1CC(O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)c1ccc2ccccc2n1 | 8.66 |
CS(=O)(=O)c1ccccc1-c1ccc(N2CCc3c(C(F)(F)F)nn(-c4cccc(-c5n[nH]c(=O)[nH]5)c4)c3C2=O)cc1 | 8.66 |
Cc1nc2nc(C(=O)N3CCOCC3)cn2c(-c2ccc(Cl)cc2Cl)c1C[NH3+] | 8.66 |
Cc1ccc(C(=O)c2cc(O)c(O)c([N+](=O)[O-])c2)cc1 | 8.66 |
[NH3+]Cc1cc(Cl)cc(Oc2c(Cl)ccc3c2nnn3Cc2[nH]nc3ncccc23)c1Cl | 8.66 |
CCOc1cncc(N2CCC[NH2+]CC2)c1 | 8.66 |
N#CC1(c2cccc(C(=O)Nc3cc(Oc4ccc5nc(NC(=O)C6CC6)sc5n4)ccc3F)c2Cl)CC1 | 8.66 |
O=C(Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1)C1CCC[NH2+]1 | 8.66 |
COc1nc2cccnc2n1C1CC(Nc2nc3ccccc3s2)C1 | 8.66 |
CC(CCc1ccc(-c2ccc(OCCC[NH+]3CCOCC3)cc2)cc1)(C(=O)NO)S(C)(=O)=O | 8.67 |
Cc1c(N2C(=O)C3C(O)CCN3C2=O)ccc(C#N)c1Cl | 8.68 |
CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc2c(c1)OCO2 | 8.68 |
N#Cc1cc(Cl)cc(Oc2cc(Cl)cc(OCC(=O)Nc3ccc(S(N)(=O)=O)cc3Cl)c2)c1 | 8.68 |
C[NH+]1CCN(c2nc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c3ccccc3n2)CC1 | 8.68 |
O=c1[nH]c(Cc2ccccc2)nc2c1cnn2C1CCCC1 | 8.68 |
Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc(N)c1Br | 8.68 |
CC(O)C(NC(=O)N1CCC(c2ccc(C#Cc3ccccc3)cc2)CC1)C(=O)NO | 8.68 |
C[N+]1CCN(C(=O)NC(Cc2ccccc2)C(=O)NC(CCc2ccccc2)CCS(=O)(=O)c2ccccc2)CC1 | 8.68 |
C[NH2+]C(C)C(=O)NC(C(=O)N1CC2CCC[NH+]2CC1C(=O)NC1CCOc2ccccc21)C1CCCCC1 | 8.68 |
CC(C)C(C(=O)NC(Cc1ccccc1)CC(O)C(Cc1ccccc1)NC(=O)C1CN(c2ccccc2)C(=O)O1)N1CCCNC1=O | 8.69 |
NS(=O)(=O)C(F)(F)F | 8.7 |
CCCN(CCc1ccccc1)C(=O)C1OC(C(=O)[O-])=CC([NH3+])C1NC(C)=O | 8.7 |
CC(C)C(NC(=O)C(CCC(=O)[O-])NC(=O)C(CC(=O)[O-])NC(=O)OCc1ccccc1)C(=O)NC(C=O)CC(=O)[O-] | 8.7 |
NS(=O)(=O)c1ccc(C(=O)NCc2c(F)c(F)c(F)c(F)c2F)cc1 | 8.7 |
CC(C)CC(NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C([NH3+])Cc1c[nH]c2ccccc12)C(=O)NC(CCC(=O)[O-])C(=O)N1CCCC1C(=O)NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)NC(CC(=O)[O-])C(=O)[O-] | 8.7 |
CC(C)CC(NC(=O)C(CCc1ccc(-c2ccc(F)cc2)cc1)CC(CCCCN1Cc2ccccc2C1=O)C(=O)[O-])C(=O)Nc1ccccc1 | 8.7 |
CC(C)C(NC(=O)c1ccc2ccccc2n1)C(=O)NC(Cc1ccccc1)C(O)C[NH+]1CCC(SCc2cccnc2)CC1C(=O)NC(C)(C)C | 8.7 |
CC12CCC3c4ccc(O)cc4CCC3C1CCC2O | 8.7 |
COc1ccc(S(=O)(=O)N(Cc2cccnc2)C(C(=O)N=O)C(C)C)cc1 | 8.7 |
CC12CCC(O)CC1CCC1C2CCC2(C)C(C3=CC(=O)OC3)CCC12O | 8.7 |
NC(=O)OC1Cc2ccccc2C1C1=CNC(Cc2ccccc2)(CC(O)C(Cc2ccccc2)NC(=O)OC2CCOC2)C1=O | 8.7 |
NC(=O)OC1Cc2ccccc2C1C1=CNC(Cc2ccccc2)(CC(O)C(Cc2ccccc2)NC(=O)OC2CCOC2)C1=O | 8.7 |
Cc1c(O)cccc1C(=O)NC(CSc1ccccc1)C(O)C[NH+]1CC2CCCCC2CC1C(=O)NC(C)(C)C | 8.7 |
Cc1nc(N)sc1-c1ccnc(Nc2cccc([N+](=O)[O-])c2)n1 | 8.7 |
CCCCNC(=O)C(CC(O)C(CC1CCCCC1)NC(=O)C(Cc1c[nH]cn1)NC(=O)C(Cc1ccccc1)CS(=O)(=O)C(C)(C)C)C(C)C | 8.7 |
COc1ccc(O)c(C(=O)c2ccc(C(=O)NC3CCC[NH2+]CC3NC(=O)c3ccncc3)cc2)c1F | 8.7 |
CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1CCOC1)S(=O)(=O)c1ccc(N)cc1 | 8.7 |
CC(NC(=O)C(CO)NS(=O)(=O)Cc1ccccc1)C(=O)NCc1ccc(NC(N)=[NH2+])cc1 | 8.7 |
CC(=Cc1ccc(C(=O)[O-])cc1)c1ccc2c(c1)C(C)(C)CCC2(C)C | 8.7 |
[NH3+]C(Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)[O-] | 8.7 |
NC(=[NH2+])c1ccc2nc(-c3cc(C(CC(=O)[O-])C(=O)[O-])cc(-c4cc(CNC(N)=O)ccc4O)c3O)[nH]c2c1 | 8.7 |
Cc1cc(C)cc(Oc2c(CSCc3ccco3)c(C)[nH]c(=O)c2I)c1 | 8.7 |
CC(C(=O)Nc1cc(C2CC2)n[nH]1)c1ccc(N2CCNC2=O)cc1 | 8.7 |
O=C(Cn1c(Cl)cnc(NCCc2ccccn2)c1=O)NCc1csc2ccc(Cl)cc12 | 8.7 |
CC(=O)C1CCC2C3CCC4CC(OC(=O)CCC(=O)[O-])CCC4(C)C3CCC12C | 8.7 |
CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc(N)cc1 | 8.7 |
[NH3+]C(C(=O)N1CC(c2cc(F)ccc2F)=CC1c1ccccc1)C1CC1 | 8.7 |
CCC(NC(=O)CC(O)C(CC(C)C)NC(=O)C(NC(=O)C(Cc1cccc2ccccc12)NC(C)=O)C(C)C)C(=O)NC(Cc1cccc2ccccc12)C(N)=O | 8.7 |
CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(=O)[O-] | 8.7 |
CC(=O)Nc1nnc(S(N)(=O)=O)s1 | 8.7 |
CCCCCS(=O)(=O)CC(NC(=O)c1cccnc1)C(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]Cc1cccc(CC)c1 | 8.7 |
Cc1[nH]c2ccccc2c1C1=C(c2c(C)n(CCC[NH+](C)C)c3ccccc23)C(=O)NC1=O | 8.7 |
CN1C(=O)c2nc(N3CCCC([NH3+])C3)n(Cc3ccccc3C#N)c2C1=O | 8.7 |
CC(=CS(=O)(=O)NC1CCN(C(C)C(=O)N2CCOCC2)C1=O)c1ccc(Cl)s1 | 8.7 |
CCc1c(-c2ccccc2)c(-c2ccccc2)nn1-c1ccccc1-c1cccc(OCC(=O)[O-])c1 | 8.7 |
[NH3+]C(CC(=O)[O-])C(=O)[O-] | 8.7 |
CC(C)c1ccccc1Nc1n[nH]c(SCc2cccs2)n1 | 8.7 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.