smiles
stringlengths 6
366
| -logKd/Ki
float64 0.4
9.3
|
|---|---|
NS(=O)(=O)c1ccc(C(=O)NCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1 | 8.74 |
COC(C(O)CO)C1OC(C(=O)[O-])CC(NC(N)=[NH2+])C1NC(C)=O | 8.74 |
Cc1nc2cnc3[nH]ccc3c2n1C1CCCC(O)C1 | 8.74 |
N#Cc1cc(Cl)c(C(=O)Nc2ccnc(NC(=O)C3CC3)c2)c(Cl)c1 | 8.74 |
C=C1C(O)CC(=CC=C2CCCC3(C)C2CCC3C(C)C(CCCC)CC(O)(CC)CC)CC1O | 8.75 |
C[NH2+]C1CN(c2cccc(OC)c2)S(=O)(=O)c2sc(S(N)(=O)=O)cc21 | 8.77 |
CC(C)CCN(CC(O)C1Cc2ccc(cc2)OCCCCCC(=O)NC(C(C)C)C(=O)N1)S(=O)(=O)c1ccc(N)cc1 | 8.77 |
OCC1C(O)C(O)C(O)c2nc(-c3ccccc3)cn21 | 8.77 |
[NH3+]CCc1c[nH]cn1 | 8.77 |
CCOc1ccc(-c2ccc(C(=O)CC(CCN3C(=O)c4ccccc4C3=O)C(=O)[O-])cc2)cc1 | 8.77 |
OCC1C(O)C(O)C(O)c2nc(-c3ccccc3)cn21 | 8.77 |
CC(COc1ccc(C2Oc3ccc(O)cc3SC2c2ccc(O)cc2)cc1)[NH+]1CCCC1 | 8.77 |
COc1ccc(S(=O)(=O)N(CC(C)C)CC(O)C(Cc2ccccc2)n2cc(COC(=O)NC3c4ccccc4CC3O)nn2)cc1 | 8.77 |
Cn1c(C#N)ccc1-c1ccc2c(c1)C(C)(C)OC(=S)N2 | 8.77 |
CC[NH+]1CC[NH+](Cc2ccc(-c3cc4c(NC(C)c5ccccc5)ncnc4[nH]3)cc2)CC1 | 8.77 |
CC12CCC3c4ccc(O)cc4CCC3C1CCC2O | 8.77 |
CCC(C)C1NC(=O)C2CSSCC(NC(=O)C[NH3+])C(=O)NC(CSSCC(C(N)=O)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)[O-])NC(=O)C3CCCN3C(=O)C(CC(N)=O)NC(=O)C(CC(N)=O)NC(=O)C(CC(C)C)NC1=O)C(=O)NC(CO)C(=O)NC(CCCNC(N)=[NH2+])C(=O)N1CCCC1C(=O)N1CCCC1C(=O)N2 | 8.77 |
COC(=O)NC(C(=O)N[NH+](CCC(O)(Cc1ccccc1)C(=O)NC1c2ccccc2CC1O)Cc1ccc(-c2ccccn2)cc1)C(C)(C)C | 8.77 |
CC(C)(C)c1cc(NC(=O)NCc2ccccc2Sc2ccc3nnc(-c4ccccc4SCCO)n3c2)n(-c2ccc(O)c(Cl)c2)n1 | 8.77 |
CC(O)(COc1ccc(Cl)c(F)c1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 | 8.77 |
NC(=[NH2+])NCCCC(NC(=O)C(CC(=O)NO)Cc1ccc2ccccc2c1)C(=O)NCC(=O)NCC(N)=O | 8.77 |
COc1c(C)cnc(Cn2cnc3c(Cl)nc(N)nc32)c1C | 8.77 |
CC(C)CC(NC(=O)N1CCOCC1)C(=O)NC(CCc1ccccc1)CCS(=O)(=O)c1ccccc1 | 8.77 |
Cc1nc2ccc(C(=O)NCc3ccccc3)cc2n2c(-c3ccccc3)nnc12 | 8.77 |
CC1(n2cnc3cnc4[nH]ccc4c32)CCN(S(C)(=O)=O)CC1 | 8.77 |
C[N+](CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)CC1OC(n2cnc3c(N)ncnc32)C(O)C1O | 8.77 |
CC#Cc1cncc(-c2cc(Cl)c(C3(C)CC(=O)N(C)C(=[NH2+])N3)s2)c1 | 8.77 |
COc1cc(C(=O)Nc2ccc(NC(=O)c3ccccn3)cc2)cc(-c2c[nH]c(=O)[nH]c2=O)c1 | 8.77 |
COc1cc(-c2cc3c(c(=O)o2)CC2(O)C(C)(CCC4(O)C(C)(C)C=CC(=O)C42C)O3)cc(OC)c1OC | 8.77 |
CC(=O)NC1C(NC(N)=[NH2+])C=C(C(=O)[O-])OC1C(O)C(O)CO | 8.78 |
CC(=O)NC(CC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)NC(C(=O)NC(CO)CC(=O)[O-])C(C)C | 8.8 |
CC(C)CC(NC(=O)C(CC(N)=O)NC(=O)C(NC(=O)C([NH3+])CCC(=O)[O-])C(C)C)C(O)CC(C)C(=O)NC(C)C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1ccccc1)C(=O)[O-] | 8.8 |
NS(=O)(=O)c1ccc(C(=O)NCc2cccc(F)c2F)cc1 | 8.8 |
CCCn1c(C2CC[NH2+]CC2)nc(-c2ccc(Cl)c(Cl)c2)c1-c1ccnc(NC2CCCCC2)n1 | 8.8 |
O=C(NC1c2ccccc2CC1O)C(OCc1ccc(F)cc1F)C(O)C(O)C(OCc1ccc(F)cc1F)C(=O)NC1c2ccccc2CC1O | 8.8 |
CCN1C(C)=C(C(=O)OC(C)C)C(c2ccccc2Cl)C(C(=O)[O-])=C1C(=O)[O-] | 8.8 |
CCC(C)C(NC(=O)C(CCCC[NH3+])NC(=O)C(NC(=O)C(C)NC(=O)C(CC(N)=O)NC(=O)C(C)NC(=O)C(NC(=O)C(CCC(=O)[O-])NC(=O)C(CCCC[NH3+])NC(=O)C(Cc1ccccc1)NC(=O)C(NC(=O)C(CCCC[NH3+])NC(=O)C([NH3+])CCCC[NH3+])C(C)O)C(C)C)C(C)C)C(=O)NC(CO)C(=O)NC(C)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)[O-] | 8.8 |
CC(=O)C1N=[N+]2c3cc(F)ccc3OCC2C1(CCC[NH+]1CCN(C(C)=O)CC1)c1ccccc1 | 8.8 |
CC(C)(C)Sc1c(CC(C)(C)C(=O)[O-])n(Cc2ccc(Cl)cc2)c2ccc(OCc3ccc4ccccc4n3)cc12 | 8.8 |
O=C(NC(Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)[O-])c1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21 | 8.8 |
CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc(N)cc1 | 8.8 |
CC1CCN(C(=O)CC#N)CC1N(C)c1ncnc2[nH]ccc12 | 8.8 |
Cc1ccc2c(Nc3ccc(Cl)cc3)nccc2c1Nc1ncccc1-c1ncnc2[nH]cnc12 | 8.8 |
Nc1nc(N)c2cc(CNc3cc(Cl)ccc3Cl)cnc2n1 | 8.8 |
COc1[nH]nc2ncc(NC(=O)c3c(F)ccc(NS(=O)(=O)c4ccccc4)c3F)cc12 | 8.8 |
CC(C)CC(CC(C)C)NC(=O)C1C[NH2+]CC([N+]2CC(=O)N(c3ccccc3Cl)CC2(C)C)C1 | 8.8 |
CCCOc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1-c1nc(O)c(CC)c(CC)n1 | 8.8 |
COc1ccccc1-n1c(-c2cc(O)ccc2C)c[n+]2c3c(=O)[nH]c(=O)n(C)c3[nH]c12 | 8.8 |
N#Cc1c(Oc2ccc(F)c(NC(=O)Cc3cccc(C(F)(F)F)c3)c2)ccc2nc(NC(=O)C3CC3)sc12 | 8.8 |
CCC(=O)N(CCCCC(NC(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-])Cc1ccc(Br)cc1 | 8.8 |
C[NH+](C)CC(=O)Nc1ccc2c(c1O)C(=O)C1=C(O)C3(O)C(=O)C(C(N)=O)=C(O)C([NH+](C)C)C3CC1C2 | 8.81 |
Clc1ccc2c(c1Cl)C[NH2+]CC2 | 8.81 |
CC1CC([NH3+])c2cc(S(N)(=O)=O)sc2S1(=O)=O | 8.82 |
NS(=O)(=O)c1ccc(C(=O)NCc2c(F)c(F)c(F)c(F)c2F)cc1 | 8.82 |
CC(C)(C)OC(=O)NC(CC[NH2+]C(Cc1ccccc1)C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1ccccc1)C(N)=O)Cc1ccccc1 | 8.82 |
c1ccc2c(NCCCCCCCNc3c4c(nc5ccccc35)CCCC4)c3c(nc2c1)CCCC3 | 8.82 |
[NH3+]C(COc1cncc(-c2ccc3c(c2)C(Cc2ccc[nH]2)C(=O)N3)c1)Cc1c[nH]c2ccccc12 | 8.82 |
CCCCC12CCC(=O)C(Br)=C1c1ccc(O)cc1C2 | 8.82 |
O=c1cc(C(F)(F)F)c2cc(N(CC(F)(F)F)CC(F)(F)F)ccc2[nH]1 | 8.82 |
O=C(NCCNC(=O)c1ccc(Cl)s1)c1ccc(-n2ccccc2=O)cc1 | 8.82 |
CC(C)c1c(C(=O)N(C)C(C)c2ccccc2)nn(-c2ccc(F)cc2)c1CCC(O)CC(O)CC(=O)[O-] | 8.82 |
C[NH+]1CCC(C=N)(NC(=O)C(CC2CCCCC2)NC(=O)N2CCOCC2)CC1 | 8.82 |
CN(c1ncccc1CNc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F)S(C)(=O)=O | 8.82 |
[NH3+]C(CC1(C(=O)[O-])CC2OCC(O)CC2O1)C(=O)[O-] | 8.82 |
CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1CCOC1)S(=O)(=O)c1ccc(N)cc1 | 8.82 |
O=C1c2ccc(Nc3ccc(F)cc3F)cc2CCc2ccc(OCC(O)CO)cc21 | 8.82 |
CC(NC(=O)OCc1ccccc1)C(=O)NC(C(=O)NC(CO)Cc1ccccc1)C(C)C | 8.82 |
O=C([O-])c1nc(-c2ccc3cccc(N=Nc4nc5ccccc5s4)c3c2)sc1CCCCc1ccccc1 | 8.82 |
N#CCC(=O)N1CCCC(n2nnc3cnc4[nH]ccc4c32)C1 | 8.82 |
CCC(CC)OC1CC(C(=O)[O-])=CC([NH3+])C1NC(C)=O | 8.82 |
CC1(c2ccccc2)CC(c2cccc(-c3ccc(C(N)=O)cc3C(=O)[O-])c2)Nc2ccc(C(N)=[NH2+])cc21 | 8.82 |
CC1COCC[N+]1=C1CC(=O)N2CCC(C(F)(F)F)N(Cc3cncc(Cl)c3)C2=[NH+]1 | 8.82 |
CC12CCC3c4ccc(O)cc4CCC3C1CCC2O | 8.83 |
CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)C1CN(c2ccccc2O)C(=O)O1)S(=O)(=O)c1ccc2c(c1)OCO2 | 8.83 |
CCc1c(N2CCOCC2=O)cccc1S(=O)(=O)NC(Cc1cc(-c2ccc(Cl)s2)on1)C(=O)N1CCC(OC)CC1 | 8.84 |
O=C(NC1c2ccccc2CC1O)C(CC(O)C(OCc1ccccc1)C(=O)NC1c2ccccc2CC1O)OCc1ccccc1 | 8.85 |
Oc1ccc2cc(-c3noc4cc(O)ccc34)ccc2c1 | 8.85 |
CC(C)(C)NC(=O)C1C[NH+](Cc2cccnc2)CC[NH+]1CC(O)CC(Cc1ccccc1)C(=O)NC1c2ccccc2CC1O | 8.85 |
O=S(=O)(Nc1ccc(Cl)cc1)c1ccc2c(c1)C[NH2+]C(CO)C2 | 8.85 |
CC(C)CC(NC(=O)C(CC(N)=O)NC(=O)C([NH3+])CC(=O)[O-])C(=O)NC(C=O)CC(=O)[O-] | 8.85 |
CC(O)(COc1c(F)c(F)c(F)c(F)c1F)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 | 8.85 |
Cc1ccc(C(=O)Nc2cccc(N3CCOCC3)c2)cc1-c1ccc2c(C3CC[NH2+]CC3)noc2c1 | 8.85 |
O=C(NC1CC1)c1ccc(Cl)c(Nc2nncc3c2cnn3-c2c(F)cccc2F)c1 | 8.85 |
Cn1ncc2c(NCCCS(C)(=O)=O)nc(-c3cccc4[nH]ncc34)nc21 | 8.85 |
O=C(Nc1ccncn1)c1oc2cnccc2c1Nc1ccc2c(O)cccc2c1 | 8.85 |
Oc1cc(Nc2c(-c3ncccn3)oc3cnccc23)ccc1Cl | 8.85 |
CCCOC1C[NH2+]C(C(O)C(Cc2cc(F)cc(F)c2)NC(=O)C(CCc2ccccc2)N2CCC(CC(C)C)(NC(C)=O)C2=O)C1 | 8.85 |
Cc1cc(C(=O)Nc2cccc(Oc3ccc4nc(NC(=O)C5CC5)cn4n3)c2)n(C)n1 | 8.85 |
CC(C)C(CC(O)C([NH3+])C[N+]1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)NCC(C)(C)C(N)=O | 8.85 |
COc1cn(-c2cccc(C(F)(F)F)c2)nc(-c2ccnn2-c2ccccc2)c1=O | 8.85 |
N#Cc1cc(Cl)c(C(=O)Nc2ccnc(NC(=O)C3CC3F)c2)c(Cl)c1 | 8.85 |
CC(NC(=O)c1c[nH]c2ncc(C3CC3)nc12)C(C)(C)C | 8.85 |
CC(C)(O)Cn1cc(-c2ccc3c(c2)OCCc2sc(-c4ncnn4CC(F)(F)F)nc2-3)cn1 | 8.85 |
CCC([NH2+]C)C(=O)NC(C(=O)N1CC2Cc3ccccc3N2CC1C(=O)NC1CCOc2ccccc21)C1CCCCC1 | 8.85 |
NC(=[NH2+])c1csc(CNC(=O)C2C=CCN2C(=O)C(CC2CCCCC2)[NH2+]CC(=O)[O-])n1 | 8.86 |
COCCOCCOCCOCCOCc1cn(CCCCC(NC(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-])nn1 | 8.87 |
CC(=NNC(N)=[NH2+])c1ccc(NC(=O)c2c[nH]c3ccccc23)cc1 | 8.87 |
N#Cc1cc(Cl)cc(Oc2cc(OCc3[nH]nc4ccccc34)ccc2Cl)c1 | 8.87 |
CC(=O)NC1C(NC(N)=[NH2+])CC(C(=O)[O-])OC1C(O)C(O)CO | 8.87 |
COC(C(O)CO)C1OC(C(=O)[O-])=CC(NC(N)=[NH2+])C1NC(C)=O | 8.88 |
Subsets and Splits