smiles stringlengths 6 366 | -logKd/Ki float64 0.4 9.3 |
|---|---|
CSc1nc(N)nc(-c2c(Cl)cc3c4c(cccc24)COC3)n1 | 8.47 |
O=C([O-])c1cccc(-c2ccc3c(c2)C(=NNc2nc4ccccc4s2)CCC3)n1 | 8.47 |
NS(=O)(=O)c1ccc(C(=O)NCc2ccc(F)cc2)cc1 | 8.48 |
NS(=O)(=O)c1ccc(C(=O)NCc2ccc(F)cc2F)cc1 | 8.48 |
O=C(NC1c2ccccc2CC1O)C(OCc1cc(F)ccc1F)C(O)C(O)C(OCc1cc(F)ccc1F)C(=O)NC1c2ccccc2CC1O | 8.48 |
CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc(N)cc1 | 8.48 |
CC(NC(=O)OCc1ccccc1)C(=O)NC(C(=O)NC(Cc1ccccc1)C(O)C(O)C(Cc1ccccc1)NC(=O)C(NC(=O)C(C)NC(=O)OCc1ccccc1)C(C)C)C(C)C | 8.48 |
CC(C)(C)NC(=O)C1C[NH+](Cc2cccnc2)CC[NH+]1CC(O)CC(Cc1ccccc1)C(=O)NC1c2ccccc2CC1O | 8.48 |
COC(=O)NC(C(=O)N[NH+](CCCC(O)(Cc1ccccc1)C(=O)NC1c2ccccc2CC1O)Cc1ccc(Br)cc1)C(C)(C)C | 8.48 |
CCNC(=O)NCc1ccccc1Sc1ccc2nnc(C(C)C)n2c1 | 8.48 |
CCc1ccc2ccccc2c1CNC(=O)c1c(OC)cc(O)c2c1OC1=CC(O)=C(C(C)=O)C(=O)C12C | 8.48 |
CC(C)CC(NC(=O)C(CC(C)C)NC(=O)C(CC(N)=O)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCC(=O)[O-])NC(=O)C(C)NC(=O)C(Cc1ccccc1)NC(=O)C(CO)NC(=O)C([NH3+])C(C)O)C(=O)NC(C=O)CO | 8.48 |
CC(C)c1ccccc1NC(=O)Nc1ccc(S(N)(=O)=O)cc1 | 8.48 |
CC1(CS(=O)(=O)N2CCN(c3ncc(OCc4cccc(C#N)c4)cn3)CC2)NC(=O)NC1=O | 8.48 |
COc1cc2c(cc1OCCC[NH+]1CCCC1)NC(=[NH2+])C21CCC1 | 8.48 |
COCCNc1nc2ccc(C#CC3(O)CCCCC3)cc2n1-c1ccnc(N)n1 | 8.48 |
O=C(NC1c2ccccc2CC1O)C(OCc1ccccc1F)C(O)C(O)C(OCc1ccccc1F)C(=O)NC1c2ccccc2CC1O | 8.49 |
Oc1c(Cl)cc(-c2cc(Cl)c(O)c(Cl)c2)cc1Cl | 8.49 |
CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc(N)cc1 | 8.49 |
N#Cc1ccc(N2C(=O)C3C(O)CCN3C2=O)c2ccccc12 | 8.49 |
[NH3+]C1CN(CCc2ccc3c(c2)OCO3)C(=O)CC1c1cc(F)c(F)cc1F | 8.49 |
Cc1ccc(C(=O)NC2CC2)cc1N=C1CC(=O)N(C)c2c1cnn2-c1ccc(F)cc1F | 8.49 |
CN1C(=O)C(F)C(Nc2ccc(I)cc2F)=C2C(=O)N(CC(O)CO)CN=C21 | 8.49 |
CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1CCOC1)S(=O)(=O)c1ccc(N)cc1 | 8.49 |
CCCS(=O)(=O)Nc1ccc(F)c(NC(=O)c2csc3c(N)ncnc23)c1F | 8.49 |
COc1ccc(S(=O)(=O)N(CC(C)C)CC(O)C(Cc2ccccc2)NC(=O)OC2COC3OC4OCCC4C23)cc1 | 8.49 |
CC[NH2+]C1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21 | 8.49 |
COC(C(O)CO)C1OC(C(=O)[O-])CC(NC(N)=[NH2+])C1NC(C)=O | 8.49 |
O=c1oc2c(c(O)c1C(c1cccc(NS(=O)(=O)c3ccccc3)c1)C1CC1)CCCCCC2 | 8.49 |
CCn1ncc2c(NC3CCOCC3)c(C(=O)NCc3ccccc3)cnc21 | 8.5 |
CC1CCC(C(=O)Nc2ccccc2)CN1c1cc(-c2ccc3c(N)[nH]nc3c2)nc(N)n1 | 8.5 |
O=C(NCCCc1ccccc1)NC1CCCCC1 | 8.51 |
COc1ccc(S(=O)(=O)N2CN(Cc3ccccc3)C(=O)CC2C(=O)NO)cc1 | 8.51 |
COc1ccc(S(=O)(=O)N2CN(Cc3ccccc3)C(=O)CC2C(=O)NO)cc1 | 8.51 |
CCC1C=C(C)C(O)C(C)CC(OC)C2OC(O)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C)=CC3CCC(Oc4ccc5c(ccn5C)c4)C(OC)C3)C(C)C(O)CC1=O)C(C)CC2OC | 8.51 |
CCNC(=O)c1cn2ncnc(Nc3cc(C(=O)NOC)ccc3C)c2c1C | 8.51 |
C[NH+](C)Cc1nccn1-c1ccc(N2CCC(NS(=O)(=O)C=Cc3ccc(Cl)s3)C2=O)c(F)c1 | 8.51 |
COCCOC(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 | 8.51 |
COC(C(O)CO)C1OC(C(=O)[O-])CC(NC(N)=[NH2+])C1NC(C)=O | 8.51 |
c1cncc(N2CCC[NH2+]CC2)c1 | 8.51 |
Clc1ccccc1Nc1ccnc(Nc2ccc(-c3nnn[nH]3)cc2)n1 | 8.51 |
COC(=O)NC(C(=O)N[NH+](CCCC1(O)Cc2ccc(cc2)CC=CCNC(=O)C(C(C)C)NC1=O)Cc1ccc(Br)cc1)C(C)(C)C | 8.51 |
COc1cc(CCc2cc(Nc3ccnc(NCc4cc(C)no4)n3)n[nH]2)cc(OC)c1 | 8.51 |
CCC(=O)NC(C(=O)NC(Cc1ccc(O)cc1)C(O)C[NH2+]C1Cc2ccc(cc2)OCCCNC(=O)C(C(C)CC)NC1=O)C(C)C | 8.52 |
CON=C1CC(C(=O)NO)N(S(=O)(=O)c2ccc(OC)cc2)C1 | 8.52 |
CC1(C)CCC(C)(C)c2cc(C(=O)c3ccc4cc(C(=O)[O-])ccc4c3)ccc21 | 8.52 |
Cc1nc2cccc(F)c2c(N)c1CSCc1cccc(C(O)C(F)(F)F)c1 | 8.52 |
CC12CCC3c4ccc(O)cc4CCC3C1CC(CCCCCCCCC(=O)OCC1OC(n3cnc4c(N)ncnc43)C(O)C1O)C2O | 8.52 |
[NH3+]C(Cc1ccc(O)cc1)C(=O)NC(C(=O)[O-])C1C(O)C(O)(CO)C(O)C[NH+]1O | 8.52 |
C=C1C(O)C2OC3(CCC(C=CC(C)C4CC(C)=CC5(OC(CC(C)(O)C(=O)[O-])CCC5O)O4)O3)CCC2OC1C(O)CC(C)C1OC2(CCCCO2)CCC1C | 8.52 |
O=C1CN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CCN1Cc1cc2cnccc2n1CCO | 8.52 |
CC(=O)NC(Cc1ccc(C(C(=O)[O-])C(=O)[O-])c(C(=O)[O-])c1)C(=O)NC1CCCCN(Cc2ccc(-c3ccccc3)cc2)C1=O | 8.52 |
NS(=O)(=O)c1ccc(Nc2nccc(-c3c[nH]c4cccc[n+]34)n2)cc1 | 8.52 |
COc1cc[nH]c1C=C1C(=O)Nc2ccc(F)c(C#CC(O)C([NH3+])C(C)O)c21 | 8.52 |
CC(=O)NC(CC(=O)[O-])C(=O)NC1CCc2cccc3c2N(C1=O)C(C(=O)NC(CC(=O)[O-])C(O)CSCc1ccccc1)C3 | 8.52 |
CCC(C)C(NC(=O)C(CCC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(C)NC(=O)C1CCC[NH2+]1)C(=O)N1CCCC1C=O | 8.52 |
[NH3+]C(C(=O)N1CCCC1C(=O)NCc1cc(Cl)ccc1Cl)C(c1ccccc1)c1ccccc1 | 8.52 |
C[NH+](C)CCCNS(=O)(=O)c1ccc(Nc2nccc(-c3c[nH]c4cccn[n+]34)n2)cc1 | 8.52 |
CC(NC(=O)C(CO)NS(=O)(=O)CCc1ccccc1)C(=O)NC(CO)CCCNC(N)=[NH2+] | 8.52 |
CS(=O)(=O)CC[NH2+]Cc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1 | 8.52 |
C[NH+](C)CCCC(=O)Nc1cc(C(=O)[O-])cc(-c2n[nH]c3cc(Nc4ccccc4Cl)ccc23)c1 | 8.52 |
CC(C)[NH+]1CCC(NC(=O)c2cc3ccccc3n2Cc2cc(-c3ccc(Cl)s3)on2)CC1 | 8.52 |
CC(C)[NH+]1CCC(NC(=O)c2cc3ccccc3n2CC(=O)Nc2ccc(Cl)cc2)CC1 | 8.52 |
O=c1c(NCCc2ccccn2)ncc(Cl)n1CC[NH2+]Cc1csc2ccc(Cl)cc12 | 8.52 |
CCOC(=O)NC(CCCC[NH3+])C(O)c1noc(Cc2ccc(C(=O)NC3Cc4ccccc4C3)cc2)n1 | 8.52 |
COc1ccc(F)c(F)c1C(=O)c1cnc(NC2CCN(S(C)(=O)=O)CC2)nc1N | 8.52 |
Cn1c(=O)c2c(nc(N3CCCC([NH3+])C3)n2Cc2ccccc2C#N)n(C)c1=O | 8.52 |
COc1ccc(-c2c(C(=O)NS(=O)(=O)c3ccccc3)n(Cc3cccc(C(F)(F)F)c3)c3ccccc23)cc1 | 8.52 |
CN(C)c1nc2ccc1CCCCn1cc(c3ccccc31)C1=C(C(=O)NC1=O)c1cn(c3ccccc13)CCC2 | 8.52 |
Cc1c(O)cccc1C(=O)NC(CSc1ccccc1)C(O)C[NH+]1CC2CCCCC2CC1C(=O)NC(C)(C)C | 8.52 |
CCCN(CCC)C(=O)c1cc(C)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2CC(Oc3ccccc3)C[NH2+]2)c1 | 8.52 |
CNC(=O)c1cc(Oc2ccc3oc(Nc4ccc(Cl)c(OCC5CCC[NH+]5C)c4)nc3c2)ccn1 | 8.52 |
CCCCNC(=O)C(C)CC(O)C([NH3+])CC(C)COC(=O)c1cn(Cc2ccccc2)c2ccccc12 | 8.52 |
C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1CC[NH2+]CCc1c[nH]c2ccccc12 | 8.52 |
CCNc1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(C(F)(F)F)c2)cc(N2CCCCS2(=O)=O)c1 | 8.52 |
O=C(Nc1ccc(F)cc1)c1[nH]ncc1NC(=O)c1c(F)cccc1F | 8.52 |
COC1C[NH+](CC(=O)Nc2ccc(-n3ccccc3=O)cc2F)CC1NC(=O)c1ccc(Cl)s1 | 8.52 |
COC1CC(C)Cc2cc(O)cc(c2)NC(=O)C(C)=CCCC(C)C(OC(N)=O)C(C)=CC(C)C1O | 8.52 |
O=C(Nc1c[nH]nc1-c1nc2cc(C[NH+]3CCOCC3)ccc2[nH]1)NC1CC1 | 8.52 |
COc1cc(O)ccc1C=C1CCCN=C1c1cccnc1 | 8.52 |
CS(=O)(=O)N1CC[NH+](Cc2cc3nc(-c4cccc5n[nH]cc45)nc(N4CCOCC4)c3s2)CC1 | 8.52 |
Cc1cc(Nc2nc(NC(C)c3ncc(F)cn3)ncc2Cl)[nH]n1 | 8.52 |
COC1Cc2nc(-c3cc(F)ccc3O)nc(NC3C[NH2+]CC3C(C)(C)O)c2CC1OC | 8.52 |
CCNc1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]C(C)C(=O)NC2CCCCC2)cc(N(c2ccccc2)S(C)(=O)=O)c1 | 8.52 |
CCCN(CCC)C(=O)c1cc(C)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2[NH2+]CCN(Cc3ccccc3)C2=O)c1 | 8.52 |
Cc1cc(-c2cc(-c3ccccc3)[nH]c(=O)n2)ccc1O | 8.52 |
N#Cc1cc(Cl)cc(Oc2c(Br)ccc(Cc3n[nH]c4nnccc34)c2F)c1 | 8.52 |
CC(C)(C)C1C(O)=C(C2=NS(=O)(=O)c3c(CNS(C)(=O)=O)cccc32)C(=O)N1Cc1ccc(F)cc1 | 8.52 |
CNc1ncnc2c1ncn2C1OC(C=CCNC(=O)c2cc(-c3ccc(F)cc3)cc(O)c2O)C(O)C1O | 8.52 |
O=C1C=C(c2ccc(F)cc2)C=C(C(=O)NCC=CC2OC(n3cnc4c(NCCO)ncnc43)C(O)C2O)C1=O | 8.52 |
Cc1ccc2c(c1)CCCN2C(=O)SCC(=O)Nc1ccc(S(N)(=O)=O)cc1Cl | 8.52 |
Cc1oc(-c2ccccc2)nc1CCCc1ccc(CC(C(=O)[O-])n2nccn2)cc1 | 8.52 |
CC(C)CC([NH3+])C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1c[nH]cn1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(C(=O)NC(CO)C(=O)[O-])C(C)O)C(C)O | 8.52 |
CCCCCCCCC=CCCCCCCCC(O)c1nnc(-c2ccccn2)o1 | 8.52 |
CCCN(CCC)C(=O)c1cc(C)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2CN(S(=O)(=O)c3ccccc3)CC[NH2+]2)c1 | 8.52 |
C[N+]1CC2(CNC(=O)c3c2[nH]c2c3ccc3cnc(-c4ccccc4F)cc32)C1 | 8.52 |
CC(=O)Nc1nnc(S(N)(=O)=O)s1 | 8.52 |
CC1OC(OC2CC(O)C3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O)C1O | 8.52 |
CC(C)c1cnn2c(NCc3ccccc3)cc(NC(CO)C(O)CO)nc12 | 8.52 |
Cc1ccc(C(=O)Nc2ccon2)cc1NC(=O)c1cnn(-c2ccccc2)c1N | 8.52 |
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