smiles stringlengths 6 366 | -logKd/Ki float64 0.4 9.3 |
|---|---|
C[N+]1CCN(C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCc2ccccc2)CCS(=O)(=O)c2ccccc2)CC1 | 8.1 |
CC=C(C)C(=O)OC1CC2C(=C1C)C1OC(=O)C(C)(O)C1(O)C(OC(=O)CCCCCCCCCCC)CC2(C)OC(C)=O | 8.1 |
COc1ccc(S(=O)(=O)N(CCO)CC(=O)NO)cc1 | 8.1 |
CSc1ccccc1Nc1nc(N2CC3(C[NH2+]C3)C2)nc2c(NCC3CC3)ncnc12 | 8.1 |
CC(=O)NC1(CC(C)C)CCN(C(CCc2ccccc2)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2Cc3ccccc3C[NH2+]2)C1=O | 8.1 |
Cc1cc2c(C3C=CC=NC3=O)c(C(=O)NS(=O)(=O)C3CC3)n(Cc3cc(F)ccc3F)c2cc1F | 8.1 |
CCOC(=O)NC1CCC2C(C1)CC1C(=O)OC(C)C1C2CCc1ccc(-c2cccc(F)c2)cn1 | 8.1 |
[NH3+]CC(Oc1cnc(-c2ccoc2)c(-c2c[nH]c3ncccc23)c1)c1ccccc1 | 8.1 |
NC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1cc(C(F)(F)F)ccc1Cl | 8.1 |
CC1C[NH+](Cc2ncccn2)CC1c1nc(=O)c2cnn(C3CCOCC3)c2[nH]1 | 8.1 |
CSCCC([NH3+])C(=O)[O-] | 8.1 |
CCn1c(=O)c(-c2ccc(-c3cncs3)cc2Cl)cc2cnc(Nc3ccc(N4CC[NH+](C)CC4)cc3)nc21 | 8.1 |
CC(C)COc1ccc2c(c1)C1(COC(=[NH2+])N1)c1cc(-c3cncnc3)ccc1O2 | 8.1 |
Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)NC3CCCCCC3)CC2)c(C)c1 | 8.1 |
COc1cnc(-c2cnc3ccccc3c2)nc1-c1cc2c([nH]1)CCNC2=O | 8.1 |
CCCc1scc(-c2cn[nH]c2)c1CC(NC1=NC(C)(C)Cc2cc(Cl)ccc21)C(=O)[O-] | 8.1 |
COc1ccccc1NC(=O)c1ccc(NC(=O)CCc2nc3ccccc3c(=O)[nH]2)cc1 | 8.1 |
C[NH+](C)CCC(=O)Nc1cccc(-c2c(-c3ccccc3)oc3ncnc(NC(CO)c4ccccc4)c23)c1 | 8.1 |
Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1nc(Nc2ccc(C(=O)N3CCOCC3)cc2)c2[nH]cnc2n1 | 8.1 |
Cc1cccc(-c2nc(C(=O)[O-])c(-c3cccc(Cl)c3)n2-c2cc(Cl)ccc2C)c1 | 8.1 |
CCCn1cnc2c1CCC(CCC[NH3+])(C(=O)[O-])C2 | 8.1 |
O=C([O-])c1cc2c(-c3cccc4ccccc34)nccc2n1Cc1noc(-c2ccccc2)n1 | 8.1 |
CC(C=CC=C(C)Cc1cccc2ccc(C)cc12)=CC(=O)[O-] | 8.1 |
c1ccc(-c2cc3c(Nc4ccncc4)ncnn3c2)cc1 | 8.1 |
CCC(C)C(NC(=O)C(CC(C)C)NC(=O)C([NH3+])CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)NC(C(=O)NC(CC(N)=O)C(=O)NCC(=O)NC(CO)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(C(=O)NC(CC(N)=O)C(=O)[O-])C(C)C)C(C)O | 8.1 |
CCC(C)C(NC(=O)C(CC(C)C)NC(=O)C([NH3+])CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)NC(C(=O)NC(CC(N)=O)C(=O)NCC(=O)NC(CO)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(C(=O)[O-])C(C)C)C(C)O | 8.1 |
O=C1NC(=O)C(CNC(=O)c2cc3cc(Cl)ccc3o2)(c2nccs2)N1 | 8.1 |
O=C(c1ccc(OCC[NH+]2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12 | 8.11 |
Cn1c(CCC(=O)Nc2ccc3ccn(CCC(CO)n4cnc(C(N)=O)c4)c3c2)nc2ccccc21 | 8.11 |
C[NH2+]C1CC2OC(C)(C1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 | 8.11 |
COc1cc(N2CC[NH+](C)CC2)ccc1Nc1ncc(Cl)c(Nc2cccc3c2C(=O)N(C)C3)n1 | 8.11 |
COc1ccccc1Nc1ncc(Cl)c(Nc2ccc(N3CCC([NH+]4CCCCC4)CC3)c3c2C(=O)N(C)C3)n1 | 8.11 |
[NH3+]C(CC1(C(=O)[O-])CC2OCC(O)C(O)C2O1)C(=O)[O-] | 8.11 |
[NH3+]C(CC1(C(=O)[O-])CC2OCC(O)C(O)C2O1)C(=O)[O-] | 8.11 |
Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2C1CCCC1 | 8.11 |
CC(C)CCNC(=O)C1C[NH2+]CC([N+]2CC(=O)N(c3ccccc3Cl)CC2(C)C)C1 | 8.11 |
O=C1N=C(Nc2ccccc2)N=C1Cc1ccc2c(c1)OCO2 | 8.11 |
CCCNC(=O)C(NC(=O)C(O)(CCC[NH+](Cc1ccc(-c2ccncc2)cc1)NC(=O)C(NC(=O)OC)C(C)(C)C)Cc1ccc(CCC)cc1)C(C)C | 8.11 |
CNC(=O)OC1COc2ccc(N3CC[NH+](C4COC4)CC3)cc2C1NC(=O)c1ccc(F)cc1 | 8.11 |
c1cn2cc(-c3ccc4c[nH]nc4c3)nc(Nc3ccc(N4CCOCC4)cc3)c2n1 | 8.11 |
Cc1ccc(C(=O)Nc2ccc(C[NH+]3CC[NH+](C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12 | 8.11 |
Cc1ccc(C(=O)Nc2ccc(C[NH+]3CC[NH+](C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12 | 8.11 |
NC(=O)c1cn(C(CO)CCn2ccc3ccc(NC(=O)NCc4ccccc4)cc32)cn1 | 8.12 |
CC(C)C(NS(=O)(=O)c1ccc2c(c1)sc1ccccc12)C(=O)[O-] | 8.12 |
COc1ccc(-c2snnc2-c2cc(Cl)c(O)cc2O)cc1 | 8.12 |
CCC(C)C([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)NC(CCCC[NH3+])C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-])C(C)O | 8.12 |
Nc1nc2ccc(C(=O)c3ccccc3)cc2n1CC1CC[NH2+]CC1 | 8.12 |
O=C(c1ccc(F)cc1)C1CC[NH+](CC(=O)N(Cc2nc3c(c(=O)[nH]2)COCC3)Cc2cccs2)CC1 | 8.12 |
CC(=O)NCCOc1ccccc1NC(=O)NCCCCC(NC(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-] | 8.12 |
C[NH+]1CCCC1c1cccnc1 | 8.13 |
NC(=O)CC1CCCc2sc3nc(C(=O)NCc4ccc5c(c4)NC(=O)CO5)[nH]c(=O)c3c21 | 8.13 |
Cc1ccsc1CNC(=O)C(CCc1ccccc1)NC(=O)C(NC(=O)c1ccc(OCc2ccccc2)cc1)C(C)O | 8.13 |
C[N+]1CCc2nc(C(=O)Nc3ccccc3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1 | 8.13 |
N#Cc1c(O)c2c(-c3ccc(-c4ccccc4O)cc3)c(Cl)sc2[nH]c1=O | 8.13 |
COC(=O)c1ccc(CN2C(COc3ccccc3)C(O)C(O)C(COc3ccccc3)N(Cc3ccc(CO)cc3)S2(=O)=O)cc1 | 8.14 |
c1ccc(CC2CN(c3cc(-c4ccncc4)c(-c4ccc5ccccc5c4)nn3)CC[NH2+]2)cc1 | 8.14 |
NS(=O)(=O)c1ccc2[nH]c(C(=O)N[NH3+])c(-c3ccccc3)c2c1 | 8.14 |
O=C(CC(Cc1ccc(-c2ccc3c(c2)OCO3)cc1)C(=O)NC1c2ccccc2CC1O)NO | 8.14 |
CCCc1[nH]c(C)c2c(C)nc3ccc(OC)nc3[n+]12 | 8.14 |
CC1(C)C[n+]2c(CSC(=NC3CCCCC3)NC3CCCCC3)csc2N1 | 8.14 |
CC1(C)C[n+]2c(CSC(=NC3CCCCC3)NC3CCCCC3)csc2N1 | 8.14 |
NS(=O)(=O)c1ccc(C(=O)NCC(F)(F)C(F)(F)F)cc1 | 8.14 |
CCCCCCCOC1OC(CO)C(O)C(O)C1O | 8.14 |
CCC1(CC)CC(C(=O)NCc2ccc(C(N)=[NH2+])cc2)n2c1c(Cl)nc(NC1CCC1)c2=O | 8.14 |
CS(=O)(=O)NCCC1CCN(c2ncnc3cc(C(N)=O)sc23)CC1 | 8.14 |
C[NH2+]C1CC2OC(C)(C1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N=C4 | 8.15 |
CCC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)OC(CCc1ccccc1)C1CCCCC1 | 8.15 |
CCCCC(CN(O)C=O)C(=O)NC(C(=O)N(C)C)C(C)(C)C | 8.15 |
CC(Sc1nc(N)cc(Cl)n1)c1cc2ccoc2cn1 | 8.15 |
Cc1cc(C)cc(S(=O)(=O)c2cccc(N)c2C#N)c1 | 8.15 |
CSCCC([NH3+])C(=O)NS(=O)(=O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O | 8.15 |
CCCn1c(C2CC[NH+](C)CC2)nc(-c2ccc(Cl)c(Cl)c2)c1-c1ccnc(NC2CC2)n1 | 8.15 |
COc1ccc(-c2c(S(C)(=O)=O)ccc(C(=O)C3C=NN(C(C)(C)C)C3=O)c2C)cc1 | 8.15 |
C=C(C)C1C[NH2+]C(C(=O)[O-])C1CC(=O)[O-] | 8.15 |
C[NH+]1CC[NH+](CCCOc2ccccc2Nc2nc(C=N)nc3c2ncn3C2CCCC2)CC1 | 8.15 |
O=C(NC1c2ccccc2CC1O)C(OCc1cccc(F)c1)C(O)C(O)C(OCc1cccc(F)c1)C(=O)NC1c2ccccc2CC1O | 8.15 |
COc1cc(-c2ccc3c(c2)NC(=O)C3=Cc2ccc[nH]2)ccc1O | 8.15 |
CS(=O)(=O)N1CCC(C2c3ccc(Cl)cc3C(N3CC[NH2+]CC3)=Cc3cccnc32)CC1 | 8.15 |
NC(=O)c1nn(-c2ccc(S(N)(=O)=O)cc2)c2c1CCc1[nH]ncc1-2 | 8.15 |
NC(=[NH2+])NCc1ccccc1CCCCCCCCCC(=O)NC(CCCC[NH3+])C(=O)NO | 8.15 |
CC(O)C1C(=O)C2C3c4c[nH]c5cccc(c45)CC3C(C)(C)N2C1=O | 8.15 |
CN(C)C(=O)C(NC(=O)CNC(=O)C(O)C(CC1CC1)NC(=O)C1C2C(CN1C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)C2(C)C)c1ccccc1 | 8.15 |
CC=CC(=O)CC1CCC(C)C(CC(=O)NCC(O)C(C)C(=O)NCCCC2OC3(CCCC(CCC(C)C=C(C)C(C)O)O3)CCC2C)O1 | 8.15 |
OCC1=CC([NH2+]C2CC(CO)C(O)C(O)C2O)C(O)C(O)C1O | 8.15 |
NS(=O)(=O)c1ccc(N2CCCCS2(=O)=O)cc1 | 8.15 |
Cc1ccccc1-n1c(Cn2nc(C#CCO)c3c(N)ncnc32)nc2cccc(C)c2c1=O | 8.15 |
NC(=O)Nc1sc(-c2ccccc2)cc1C(=O)NC1CCC[NH2+]C1 | 8.15 |
COc1cc(OC)c(NC(=O)Nc2cnc(C#N)cn2)cc1Cl | 8.15 |
CC(C)CC(NC(=O)C(O)C([NH3+])Cc1ccccc1)C(=O)[O-] | 8.15 |
CC1CN(c2ccc(Nc3ncc4c(=O)c(C(N)=O)cn(-c5ccc6c(c5)CCC6)c4n3)cc2)CC(C)[NH2+]1 | 8.15 |
[NH3+]CCc1cnc[nH]1 | 8.15 |
Cc1cccc(C)c1-n1c(=O)c2cnc(Nc3ccc(N4CC[NH+](C)CC4)cc3)nc2n2c3ccccc3nc12 | 8.15 |
NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccccc2)s1 | 8.15 |
Cc1nc2c(N)ncnc2n1C1OC(C[NH+](C)CCO[NH3+])C(O)C1O | 8.15 |
CC(=O)Nc1nc(-c2ccc3nccnc3c2)c(-c2ccc(F)c(C)n2)[nH]1 | 8.15 |
CCc1cc(CCC2(C3CCCC3)CC(O)=C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)cc(CC)n1 | 8.15 |
Cn1c(=O)cc(N2CCCC([NH3+])C2)n(Cc2ccccc2C#N)c1=O | 8.15 |
CC1(C)CN=C2C(O)c3cc(S(=O)(=O)N4CCCC4COc4ccccc4)ccc3N2C1 | 8.15 |
O=C(NCCC(c1ccccc1)c1ccccc1)c1cccnc1 | 8.15 |
Cc1cnc(Nc2ccccc2)nc1-c1c[nH]c(C(=O)NC(CO)c2ccccc2)c1 | 8.15 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.