smiles stringlengths 6 366 | -logKd/Ki float64 0.4 9.3 |
|---|---|
Cc1c(C2CCCN(c3nccc(-c4cc5ccccc5s4)n3)C2)c2cccnc2n1CC#N | 7.74 |
NC(=O)C(CCC(=O)[O-])NC(=O)CCc1ccc(-c2ccc(-c3ccccc3)cc2)cc1 | 7.74 |
COc1cc(OC)c(S(=O)(=O)N(c2ccccc2)c2ccc(N)cc2)cc1NC(=O)CCC(=O)[O-] | 7.74 |
CN1C(=O)c2ccccc2N(C)c2nc(Nc3ccc(N4CCC(O)CC4)cc3)ncc21 | 7.74 |
CNC(=O)c1nc(-c2ccc(Cl)c(S(=O)(=O)Nc3cccc(F)c3F)c2)cnc1N | 7.74 |
CC(C)c1ccc(-c2nccnc2N2CCN(S(=O)(=O)c3cccc(-c4cnc(N)nc4)c3)CC2)cc1 | 7.74 |
OCC#Cc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1 | 7.74 |
OCC#Cc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1 | 7.74 |
COc1cccc(Cc2nnc(-c3sc4ccccc4c3OC3CC[NH2+]CC3)o2)c1 | 7.74 |
C=CCNC(=O)C(NC(=O)C(O)(CCC[NH+](Cc1ccc(-c2cccnc2)cc1)NC(=O)C(NC(=O)OC)C(C)(C)C)Cc1ccc(CC=C)cc1)C(C)C | 7.74 |
O=C(NS(=O)(=O)c1ccccc1)c1ccc2c(C3CCCCC3)c(-c3ccoc3)n(CC(=O)N3CCOCC3)c2c1 | 7.74 |
Nc1ncnc2c(C[NH+]3CC(O)C(O)C3CO)c[nH]c12 | 7.74 |
CCCOc1ccc(C(=O)C[NH+]2CC[NH+](C)CC2)cc1-c1nc(C(C)C)c(Br)c(=O)[nH]1 | 7.74 |
CCOc1cc(C(C)(C)C)ccc1C1=NC(C)(c2ccc(Cl)cc2)C(C)(c2ccc(Cl)cc2)N1C(=O)N1CC[NH+](CCCS(C)(=O)=O)CC1 | 7.74 |
Cc1cc(=O)[nH]c2cc(-c3ccc(C(=O)NCC[NH+]4CCOCC4)cc3Cl)ccc12 | 7.74 |
O=C(CCCCCNC(=O)CCCCC1SCC2NC(=O)NC21)NCCCCCC(=O)C1=C2C3=C4C1[Fe+10]2341567C2=C1C5C6=C27 | 7.74 |
NC(=O)c1ncc(NC2CCC[NH2+]C2)c2nc(-c3ccc(Cl)cc3)cn12 | 7.74 |
C[NH2+]C(C)C(=O)NC1C(=O)N(Cc2c(OC)ccc3cc(C(=O)[O-])ccc23)c2ccccc2OC12CCOCC2 | 7.74 |
C[NH2+]C1CCC(c2ccc(Cl)c(Cl)c2)c2ccccc21 | 7.74 |
Nc1ncc(-c2ccnc(Nc3ccncc3)n2)c(CC2CC2)n1 | 7.74 |
CC(=CC=CC(C)=CC(=O)[O-])C=C1CCCc2c(C)cccc21 | 7.74 |
CC(=O)NC(C(=O)NC(C=O)CC(=O)[O-])C(C)C | 7.75 |
C[NH2+]C1CCN(c2ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)NC(C)C)n3)c(OC)c2)C1 | 7.75 |
O=C(NCc1ccc(OC(F)(F)F)c(F)c1)C1CN(c2nc3nc(C4CC4)ncc3s2)CCN1S(=O)(=O)c1ccc(C(F)(F)F)cc1 | 7.75 |
Oc1cccc(-c2nc(N3CCOCC3)c3oc4ncccc4c3n2)c1 | 7.75 |
CC(O)C(NC(=O)C(Cc1ccccc1)NC(=O)CCCNC(N)=[NH2+])C(=O)NC(Cc1ccccc1)C(=O)[O-] | 7.76 |
Cc1cc2nc3c(=O)[nH]c(=O)[nH]c3[n+](C)c2cc1C | 7.76 |
CC(NC(=O)C1CCC[NH2+]1)C(=O)NCC(=O)NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)NCC(=O)NC(CCC(N)=O)C(=O)NC(C(=O)[O-])C(C)C | 7.76 |
Cc1cc(-c2cc(-c3ccccc3)[nH]c(=O)n2)ccc1O | 7.76 |
CCn1c(-c2nonc2N)nc2cnc(C)cc21 | 7.76 |
Cc1nc(N)c2ccc(-c3cccc(S(=O)(=O)NC(=O)C([NH3+])C(C)O)c3)cc2n1 | 7.76 |
O=C([O-])CCCNC(=O)c1ccc(C2CCC(c3ccccc3)CC2O)cc1 | 7.77 |
O=C(Nc1ccc(I)cc1)NC1CCCCC1 | 7.77 |
Cc1onc(O)c1CC([NH3+])C(=O)[O-] | 7.77 |
O=C(Cc1cccs1)NC(B(O)O)c1cccc(C(=O)[O-])c1 | 7.77 |
CCC(C)C(NS(=O)(=O)Cc1cccc(C(=O)[O-])c1)C(=O)NC(CCC(N)=[NH2+])C(=O)NCc1ccc(C(N)=[NH2+])cc1 | 7.77 |
CN(C)c1ccc(O)c(C(=O)c2ccc(C(=O)NC3CCC[NH2+]CC3NC(=O)c3ccncc3)cc2)c1 | 7.77 |
Cc1ccc(NS(=O)(=O)c2cccc3ccccc23)c(O)c1CC(=O)NCc1ccc(C(N)=[NH2+])cc1 | 7.77 |
CCC(C)C1NC(=O)C(NC(=O)C(Cc2ccccc2)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C([NH3+])CC(N)=O)CSCC(=O)NCCCC(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)NC(CC(C)C)C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)[O-])NC(=O)C(C(C)O)NC1=O | 7.77 |
O=[N+]([O-])c1ccc2c(c1)C[NH2+]C(CO)C2 | 7.77 |
CC(C(=O)N1CCOCC1)N1CCC(NS(=O)(=O)CCc2ccc(Cl)s2)C1=O | 7.77 |
COc1ccc(S(=O)(=O)N(CC(=O)N=O)CC(C)C)cc1 | 7.77 |
O=C([O-])CC1CC(c2cccc(Cl)c2)C(c2ccc(Cl)cc2)N(CC2CC2)C1=O | 7.77 |
Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1ncccc1-c1ccncn1 | 7.77 |
CC(=O)c1cc(F)c(Cl)cc1NCC(=O)Nc1ccccc1C(=O)[O-] | 7.77 |
Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2 | 7.77 |
Cc1ncc(-c2ccnc(Nc3ccc(N4CCN(C(=O)CO)CC4)cc3)n2)n1C(C)C | 7.77 |
[NH3+]C(CCC(=O)Nc1ccc(OCC(O)c2ccccc2)cc1)C(=O)[O-] | 7.77 |
CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc(N)cc1 | 7.77 |
CSCC(NC(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-] | 7.77 |
O=C([O-])C[NH+](CC(=O)[O-])C(Cc1ccc(NC(S)=NC(CO)(CO)CO)cc1)C[NH+](CC(=O)[O-])C1CCCCC1[NH+](CC(=O)[O-])CC(=O)[O-] | 7.77 |
O=C1Cc2cc(Nc3ncc(C(F)(F)F)c(NCc4ccccc4S(=O)(=O)N4CCCC4)n3)ccc2N1 | 7.77 |
C[NH2+]C(C)Cc1ccc2c(c1)OCO2 | 7.77 |
O=C(NC1c2ccccc2CC1O)C(Cc1cccc(O)c1)C([NH2+]CC1CC1)C(=O)NO | 7.77 |
CCN(CC)C(=O)C1CCCN(c2cc(-c3c(N)nn4cccnc34)ncn2)C1 | 7.77 |
COc1cc2ncc3c(N)nc(-c4cncc(OCC([NH3+])Cc5ccccc5)c4)cc3c2cc1OC | 7.77 |
COCc1cc2cc(c1)C(=O)NC(C(O)C[NH2+]C1(c3cccc(C(C)C)c3)CC1)Cc1cccc(c1)OCCCCN2 | 7.77 |
NC=C1NN(c2cccc(C(F)(F)F)c2)C(=O)N(CCC[N+]2CCCCC2)C1=O | 7.77 |
COc1cc2cncnc2cc1OCCc1ccc2ccccc2n1 | 7.77 |
CS(=O)(=O)Nc1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cn1 | 7.77 |
CC(C)(O)CC(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21 | 7.77 |
Nc1cc(Cn2c(C(=O)[O-])c(-n3c(=O)[nH]c4cscc4c3=O)c3cc(C(F)(F)F)ccc32)ccn1 | 7.77 |
NC(=O)c1ccc(-c2nc(-c3ccc4c(c3)OCO4)c(-c3ccccn3)[nH]2)cc1 | 7.77 |
O=C(Nc1cc(Nc2ccc3c(c2)CCc2ccc(OCC(O)CO)cc2C3=O)ccc1F)c1ccccc1 | 7.77 |
C[NH2+]C(C)C(=O)NC(C(=O)N1CCCC1C(=O)Nc1snnc1-c1ccccc1)C1CCCCC1 | 7.77 |
O=c1[nH]c(-c2ccccc2Cl)nc2c1oc1ccc(Br)cc12 | 7.77 |
COC(=O)NC(C(=O)N[NH+](CCCC1(O)Cc2ccc(cc2)CC=CCNC(=O)C(C(C)C)NC1=O)Cc1ccc(C2C=CCS2)cc1)C(C)(C)C | 7.77 |
COC(C)C(=O)NC(Cc1ccc2c(c1)OCO2)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21 | 7.77 |
Cn1c(=O)c2c(-c3ccccc3Br)c(C[NH3+])c(N)nc2n(C)c1=O | 7.77 |
CCC(CC)OC1CC(C(=O)[O-])CC([NH3+])C1NC(C)=O | 7.77 |
CC(NC(=O)c1c[nH]c2ncc(C3CC3)nc12)C(C)(C)O | 7.77 |
CCOc1cc(C(Nc2ccc3cnccc3c2)C(=O)NS(=O)(=O)c2cccc(S(N)(=O)=O)c2)ccc1OC(C)C | 7.77 |
CCc1ccc2c(c1)C([NH2+]CC(O)C1Cc3cccc(c3)CCCCCCC(=O)N1)CC1(CCC1)O2 | 7.77 |
CCCC=CCCOC1OC(CO)C(O)C(O)C1O | 7.77 |
CCCCNc1ncc(-c2ccccn2)c(NC2CCC(O)CC2)n1 | 7.77 |
O=c1c2ccccc2oc2c(Cc3ccc(O)cc3)[nH]c(-c3cccs3)c12 | 7.77 |
CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NCc2ccccc2S(=O)(=O)C(C)C)ccc1OC(C)C | 7.77 |
Nc1ncnc2ccc(-c3ccnc(F)c3)nc12 | 7.77 |
CC#CC1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(S(=N)(=O)C(F)(F)F)cc1 | 7.77 |
COC1CCN(c2nccc(Nc3cc4c(ccn4C4CCCC4)cn3)n2)CC1 | 7.77 |
COc1ccc(OCCN2CC(C(O)CO)C3CCCC(C2=O)N3S(=O)(=O)c2cc(Cl)cc(Cl)c2)cc1OC | 7.77 |
CC(C)CC1NC(=O)CC(O)C(CC(C)C)NC(=O)C(NC(=O)C(Cc2ccccc2)NC(=O)C2CCC[NH2+]2)CSSCCNC(=O)CNC1=O | 7.77 |
CC(C)CC(=O)NC(C(=O)NC(C(=O)NC(CC(C)C)C(O)CC(=O)NC(C)C(=O)NC(CC(C)C)C(O)CC(=O)[O-])C(C)C)C(C)C | 7.77 |
CC1CN(C(=O)C(C)(O)C(F)(F)F)C(C)CN1C(=O)c1ccc(C#N)cc1 | 7.78 |
CC(C)n1c(CCC(O)CC(O)CC(=O)[O-])c(-c2ccc(F)cc2)c2c3ccccc3n(-c3ccccc3)c(=O)c21 | 7.78 |
CCCc1sc(-c2ccc(OC)c(OCCF)c2)nc1CSc1nc(N)cc(N)n1 | 7.78 |
Cc1cc(C)nc(SCC(=O)c2ccc(S(N)(=O)=O)c(Cl)c2)n1 | 7.78 |
NS(=O)(=O)c1ccc(C(=O)CSc2ncccn2)cc1Cl | 7.78 |
CC(C)CC(NC(=O)C(NC(=O)CNC(=O)C(Cc1ccc(O)cc1)NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(C)[NH3+])C(C)O)C(C)O)C(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)[O-] | 7.79 |
CC(C)CC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCCC[NH3+])NC(=O)C(CO)NC(=O)C(Cc1ccccc1)NC(=O)C(CC1CCCCC1)NC(=O)C(CC(=O)[O-])NC(=O)C(CO)NC(=O)C([NH3+])CCCC[NH3+])C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CO)C(=O)NC(CO)C(=O)NC(CCCC[NH3+])C(=O)[O-] | 7.79 |
CC1[NH2+]C(C[NH3+])C(O)C(O)C1O | 7.79 |
CCCCCC(CCCCC)Sc1[nH]nnc1C(=O)[O-] | 7.8 |
CC=CCC(C)C(O)C1C(=O)NC(CC)C(=O)N(C)CC(=O)N(C)C(CC(C)CC)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C | 7.8 |
Cc1nc2ccc3ccc(CNc4ccc5c(c4)CN(C(CCC(=O)[O-])C(=O)[O-])C5=O)cc3c2c(=O)[nH]1 | 7.8 |
CCCCOc1ccc(S(=O)(=O)N2CC(NS(C)(=O)=O)CC2C(=O)NO)cc1 | 7.8 |
CC(=O)Nc1nc(C)c(-c2ccc(Cl)c(S(=O)(=O)NCCO)c2)s1 | 7.8 |
CCc1ccc(NS(=O)(=O)c2ccc(F)cc2)c(C(=O)[O-])c1C | 7.8 |
NS(=O)(=O)c1ccc(NC(=O)c2ccccc2S)cc1 | 7.8 |
CC(=O)N(C)C1CCC(C(C)C([NH3+])C(=O)N2CCC(F)C2)CC1 | 7.8 |
C[NH+](C)Cc1nccn1-c1ccc(-c2ccc3c(C(N)=O)nn(-c4ccc5onc(N)c5c4)c3c2F)c(F)c1 | 7.8 |
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