SMILES
stringlengths 13
526
| Ki
float64 -6.39
2
|
|---|---|
N#Cc1cnc(NCC(F)(F)c2ccccn2)c(=O)n1CC(=O)NCc1ncccc1F
| -0.361728
|
Cc1nc(N)ccc1CNC(=O)Cn1c(C)cnc(NCC(C)c2ccccc2)c1=O
| -0.041393
|
Cc1nc(N)ccc1CNC(=O)Cn1c(C)cnc(NCCc2ccncc2)c1=O
| -0.20412
|
CC1(C)C2CC1[C@]1(C)OB(C(Cc3ccccc3)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)NC(=O)OCc3ccccc3)O[C@@H]1C2
| 1.838632
|
COC(=O)c1ccc(F)cc1CS(=O)(=O)Nc1ccc(C)n(CC(=O)N[C@H](CCCN=C(N)N)C(=O)O)c1=O
| 1
|
Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NC[C@@H]1CNC(N)=N[C@@H]1C
| -0.041393
|
CCCc1ccc(S(=O)(=O)N[C@@H](Cc2ccc(CN)cc2)C(=O)N(C)C2CCCC2)cc1
| -0.991226
|
Cc1nc(N)ncc1CNC(=O)Cn1c(C)cnc(NCCc2ccccc2)c1=O
| -2.294025
|
CCCCCCCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1
| -1.633468
|
Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1cnc(N)cn1
| -2.441224
|
N=C(N)c1ccc2[nH]c(-c3cccc(Oc4ccccc4)c3O)cc2c1
| -2.50515
|
Cc1ccnc(CNC(=O)Cn2c(C#N)cnc(NCC(F)(F)c3ccccn3)c2=O)c1F
| 0.39794
|
COCCN(CC1CC1)C(=O)c1cc(Cl)cc(OCCCON=C(N)N)c1
| -2.193125
|
N=C(N)c1cccc(N2CCCN(C3CCN(Cc4ccccc4)CC3)C2=O)c1
| -3.863323
|
O=C1COc2ccc(Cl)cc2CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](C2CCCCC2)NC(=O)CN1
| -0.217484
|
O=C(Cn1c(Cl)cnc(NCC(F)(F)c2cccc[n+]2[O-])c1=O)NCc1cc(F)ccc1C(F)(F)F
| -0.230449
|
COCC1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)CC(c2cccc(C(=N)N)c2)=NO1
| -3.380211
|
N=C(N)c1ccc(NC(=O)c2ccccc2O)cc1
| -4.342423
|
Cc1cc(OCCCON=C(N)N)cc(C(=O)N(CCC(C)C)Cc2ccoc2)c1
| -0.845098
|
O=C(Cn1c(Cl)cnc(NCC(F)(F)c2cccc[n+]2[O-])c1=O)NCc1ccccc1
| -0.845098
|
COc1ccccc1CNC(=O)Cn1c(Cl)cnc(NCC(F)(F)c2cccc[n+]2[O-])c1=O
| -0.477121
|
C[C@H]1ON=C(c2cccc(C(=N)N)c2)[C@@H]1C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1
| -3.653213
|
COCc1onc(-c2cccc(C(=N)N)c2)c1C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1
| -3.579784
|
Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccc3ccnc(N)c3c2)n1
| -3.812913
|
CCN(Cc1ccccc1)C(=O)c1cc(Cl)cc(OCCCON=C(N)N)c1
| -1.959041
|
CCOc1ccccc1CNC(=O)Cn1c(Cl)cnc(NCC(F)(F)c2cccc[n+]2[O-])c1=O
| -0.716003
|
Cc1cccc(C(=O)Nc2ccc(C(=N)N)cc2)c1O
| -3.90309
|
N=C(N)c1ccc(NC(=O)c2cc3cc4ccccc4cc3cc2O)cc1
| -4.361728
|
CN(C(=O)c1cc(Cl)cc(OCCCON=C(N)N)c1)C1CCCC1
| -2.571709
|
CCCN(Cc1ccncc1)C(=O)c1cc(C)cc(OCCCON=C(N)N)c1
| -1.863323
|
O=C1COc2ccc(Cl)cc2CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](C2CCCCC2)NC(=O)CCCN1
| 0.39794
|
N=C(N)c1ccc2[nH]c(-c3cccc(-c4ccccc4)c3O)cc2c1Cl
| -4.812913
|
Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cccc(C(=N)N)c2)n1
| -2.477121
|
O=C(Cn1c(Cl)cnc(NCC(F)(F)c2cccc[n+]2[O-])c1=O)NCc1c(F)cccc1C(F)(F)F
| -0.113943
|
COC[C@H]1ON=C(c2cccc(C(=N)N)c2)[C@@H]1C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1
| -3.662758
|
Cc1ccc(O)c(C(=O)Nc2ccc(C(=N)N)cc2)c1
| -4.146128
|
C=CCN(C(=O)c1cc(Cl)cc(OCCCONC(=N)N)c1)C1CCCC1
| -1.322219
|
CCCCN(Cc1ccoc1)C(=O)c1cc(C)cc(OCCCON=C(N)N)c1
| -0.90309
|
CN1CCOc2ccccc2CNC(=O)Cn2c(Cl)cnc(c2=O)N[C@@H](Cc2ccccc2)CNC(=O)C1
| -0.477121
|
N=C(N)c1cccc(-c2noc(N)c2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
| -3.60206
|
NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)Cc2ccccc2)CC1
| 0.39794
|
O=C1Cn2c(Cl)cnc(c2=O)N[C@@H](Cc2ccccc2)CNCCCCCOc2ccc(Cl)cc2CN1
| 1.30103
|
N=C(N)Nc1ccc(NC(=O)c2cc3cc4ccccc4cc3cc2O)cn1
| -4.633468
|
Cc1cc(OCCCON=C(N)N)cc(C(=O)N(Cc2ccoc2)CC2CC2)c1
| -1.041393
|
O=C1Cn2c(Cl)cnc(c2=O)N[C@@H](Cc2ccccc2)CNCCOc2ccc(Cl)cc2CN1
| -2.748188
|
O=C1Cn2c(Cl)cnc(c2=O)N[C@@H](Cc2ccccc2)CNCCCNCCc2ccccc2CN1
| 1.045757
|
N=C(N)c1cccc(-c2noc(CO)c2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
| -3.278754
|
Cc1ccc(C(=O)Nc2ccc(C(=N)N)cc2)c(O)c1
| -4
|
CCCN(CC1CCC1)C(=O)c1cc(Cl)cc(OCCCON=C(N)N)c1
| -1.20412
|
Cc1cc(OCCCON=C(N)N)cc(C(=O)N(Cc2ccccn2)CC2CC2)c1
| -1.934498
|
O=C1COc2ccc(Cl)cc2CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](C2CCCCC2)NC(=O)CCCCN1
| 0.070581
|
O=C1Cn2c(Cl)cnc(c2=O)N[C@@H](Cc2ccccc2)CNC(=O)OCCCCOc2ccc(Cl)cc2CN1
| 0.200659
|
O=C1Cn2c(Cl)cnc(c2=O)N[C@@H](Cc2ccccc2)CNCCCCCOc2ccccc2CN1
| -0.39794
|
O=C1Cn2c(Cl)cnc(c2=O)N[C@@H](Cc2ccccc2)CNCCCCNCc2ccccc2CN1
| 0.29243
|
N=C(N)c1cc2cc(-c3cccc(-c4ccccc4)c3O)[nH]c2cc1F
| -3.875061
|
Cc1cc(OCCCON=C(N)N)cc(C(=O)N(CCCCCC(N)=O)C2CCCCC2)c1
| -0.90309
|
Cc1cc(OCCCON=C(N)N)cc(C(=O)N(Cc2ccoc2)C2CCC2)c1
| -1.342423
|
COCCN(Cc1ccoc1)C(=O)c1cc(C)cc(OCCCON=C(N)N)c1
| -1.447158
|
C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O
| -1.681241
|
O=C(Cn1c(Cl)cnc(NCC(F)(F)c2cccc[n+]2[O-])c1=O)NCc1ccccc1OC(F)F
| -0.477121
|
O=C(Cn1c(Cl)cnc(NCC(F)(F)c2cccc[n+]2[O-])c1=O)NCc1cccc(F)c1
| -0.863323
|
O=C(Cn1c(Cl)cnc(NCC(F)(F)c2cccc[n+]2[O-])c1=O)NCc1cc(F)ccc1F
| -0.380211
|
N=C(N)c1cccc(-c2noc(C(F)(F)F)c2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
| -4.041393
|
CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2conc2-c2cccc(C(=N)N)c2)cc1
| -2.732394
|
N=C(N)NOCCCOc1cc(Cl)cc(C(=O)N(CCC(=O)O)CC2CC2)c1
| -2.32838
|
N=C(N)NOCCCOc1cc(Cl)cc(C(=O)N2CCOCC2)c1
| -3.881955
|
CCOC(=O)CCN(CC1CC1)C(=O)c1cc(C)cc(OCCCON=C(N)N)c1
| -1.812913
|
Cc1cc(OCCCON=C(N)N)cc(C(=O)N(Cc2ccncc2)CC2CC2)c1
| -1.380211
|
O=C1Cn2c(Cl)cnc(c2=O)N[C@@H](Cc2ccccc2)NCCCCCCOc2ccc(Cl)cc2CN1
| 0.886057
|
O=C(Cn1c(Cl)cnc(NCC(F)(F)c2cccc[n+]2[O-])c1=O)NCc1cccc(Cl)c1Cl
| -0.30103
|
CCOc1ccc(C(=O)Nc2ccc(C(=N)N)cc2)c(O)c1
| -4.531479
|
CN(C(=O)c1cc(Cl)cc(OCCCON=C(N)N)c1)C1CCCCC1
| -1.518514
|
N=C(N)NOCCCOc1cc(Cl)cc(C(=O)N(CCc2ccncc2)CC2CC2)c1
| -1.716003
|
O=C(Cn1c(Cl)cnc(NCC(F)(F)c2cccc[n+]2[O-])c1=O)NCc1ccccc1OC(F)(F)F
| -0.380211
|
C=CCN(Cc1ccoc1)C(=O)c1cc(Cl)cc(OCCCONC(=N)N)c1
| -1.30103
|
Cc1cc(OCC2(CON=C(N)N)CC2)cc(C(=O)N(Cc2ccoc2)CC2CC2)c1
| -0.60206
|
O=C(Cn1c(Cl)cnc(NCC(F)(F)c2cccc[n+]2[O-])c1=O)NCc1ncccc1F
| -0.491362
|
O=C(Cn1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1=O)NCc1ccccc1F
| -0.681241
|
N=C(N)c1cc2cc(-c3cccc(-c4ccccc4)c3O)[nH]c2cc1Cl
| -4.778151
|
N=C(N)NOCCCOc1cc(Cl)cc(C(=O)N2CCCCCC2)c1
| -2.672098
|
N=C(N)NOCCCOc1cc(Cl)cc(C(=O)N2CCN(c3ccccn3)CC2)c1
| -2.80618
|
N=C(N)NOCCCOc1cc(Cl)cc(C(=O)N(CCc2cccnc2)CC2CC2)c1
| -1.672098
|
C=CCN(C(=O)c1cc(C)cc(OCCCON=C(N)N)c1)C1CCCCC1
| -0.954243
|
CCCN(Cc1ccoc1)C(=O)c1cc(C)cc(OCC2(CON=C(N)N)CC2)c1
| -0.60206
|
O=C1Cn2c(Cl)cnc(c2=O)N[C@@H](Cc2ccccc2)CNCCOCCOc2ccccc2CN1
| -0.322219
|
O=C(Cn1c(Cl)cnc(NCC(F)(F)c2cccc[n+]2[O-])c1=O)NCc1ncccc1Cl
| -0.462398
|
CCN(C(=O)c1cc(C)cc(OCCCON=C(N)N)c1)C1CCCCC1
| -0.778151
|
N=C(N)c1ccc(N2CCCCN(c3cccc(C(=N)N)c3)C2=O)cc1
| -3.968483
|
COc1ccc(O)c(C(=O)Nc2ccc(C(=N)N)cc2)c1
| -4.079181
|
Cc1cc(Br)c(O)c(C(=O)Nc2ccc(C(=N)N)cc2)c1
| -2.447158
|
COc1cccc(CNC(=O)Cn2c(Cl)cnc(NCC(F)(F)c3cccc[n+]3[O-])c2=O)c1
| -0.079181
|
O=C(Cn1c(Cl)cnc(NCC(F)(F)c2cccc[n+]2[O-])c1=O)NCc1cc(Cl)ccc1Cl
| 1.060481
|
N=C(N)NOCCCOc1cc(Cl)cc(C(=O)N(CCc2ccccn2)CC2CC2)c1
| -1.770852
|
Cc1cc(OCCCON=C(N)N)cc(C(=O)N(Cc2ccoc2)CC2CCCCC2)c1
| -1.322219
|
Cc1cc(OCCCON=C(N)N)cc(C(=O)N(CCC(N)=O)Cc2ccoc2)c1
| -2.041393
|
CCSCCN(Cc1ccoc1)C(=O)c1cc(C)cc(OCCCON=C(N)N)c1
| -0.778151
|
O=C(Cn1c(Cl)cnc(NCC(F)(F)c2cccc[n+]2[O-])c1=O)NCc1cccc(Cl)c1
| 0.585027
|
N=C(N)c1cccc(C2=NO[C@H](Cn3cnnn3)[C@H]2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
| -3.755875
|
N=C(N)NOCCCOc1cc(Cl)cc(C(=O)N2CCCCC2)c1
| -2.944483
|
CCCN(Cc1ccccn1)C(=O)c1cc(C)cc(OCCCON=C(N)N)c1
| -1.973128
|
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