SMILES stringlengths 26 103 | Ki float64 -3.66 1 |
|---|---|
CN1CC2CN(C(=O)Cn3cc(NC(=O)c4c(N)nn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)CC2C1 | 0.148742 |
Nc1nn2cccnc2c1C(=O)Nc1cn(CC(=O)N2CC3CNCC3C2)nc1-c1cc(Cl)ccc1OC(F)F | 0.187087 |
CCN1CC2CN(C(=O)Cn3cc(NC(=O)c4c(N)nn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)CC2C1 | -0.021189 |
CC(C)N1C[C@H]2CN(C(=O)Cn3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)C[C@H]2C1 | -0.113943 |
O=C(Nc1cn(CC(=O)N2C[C@@H]3CN(CCc4ccccc4)C[C@@H]3C2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12 | 0.136677 |
O=C(Nc1cn(CC(=O)N2C[C@@H]3CN(CCCO)C[C@@H]3C2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12 | -0.056905 |
O=C(Nc1cn(CC(=O)N2C[C@H]3CN(C(=O)OCCCO)C[C@H]3C2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12 | 0.275724 |
O=C(Nc1cn(CC(=O)N2C[C@@H]3CN(CC4CCN(C(=O)OCc5ccccc5)CC4)C[C@@H]3C2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12 | 0.148742 |
O=C(Nc1cn(CC(=O)N2C[C@@H]3CN(CCCN4CCCC4=O)C[C@@H]3C2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12 | 0.251812 |
O=C(Nc1cn(CC(=O)N2C[C@@H]3CN(CCCN4CCOCC4)C[C@@H]3C2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12 | 0.142668 |
O=C(Nc1cn(CC(=O)N2CC[C@@H]3CNCC[C@@H]32)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12 | 0.29243 |
O=C(Nc1cn(CC(=O)N2CC[C@H]3CNC[C@H]3C2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12 | 0.327902 |
CC(=O)N1CCC(CN2C[C@H]3CN(C(=O)Cn4cc(NC(=O)c5cnn6cccnc56)c(-c5cc(Cl)ccc5OC(F)F)n4)C[C@H]3C2)CC1 | 0.026872 |
CCOC(=O)N1CCC(CN2C[C@H]3CN(C(=O)Cn4cc(NC(=O)c5cnn6cccnc56)c(-c5cc(Cl)ccc5OC(F)F)n4)C[C@H]3C2)CC1 | 0.154902 |
CN1C[C@H]2CCN(C(=O)Cn3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)C[C@H]2C1 | 0.180456 |
O=C(Nc1cn(CC(=O)N2CC[C@H]3CN(CC4CCOCC4)C[C@H]3C2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12 | 0.113509 |
CS(=O)(=O)CCCN1C[C@H]2CN(C(=O)Cn3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)C[C@H]2C1 | 0.337242 |
CC(C)CN1C[C@H]2CN(C(=O)Cn3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)C[C@H]2C1 | 0.086186 |
CS(=O)(=O)CCN1C[C@H]2CN(C(=O)Cn3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)C[C@H]2C1 | 0.431798 |
O=C(Nc1cn(CC(=O)N2C[C@@H]3CN(CCCN4CCOC4=O)C[C@@H]3C2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12 | 0.337242 |
O=C(Nc1cn(CC(=O)N2C[C@@H]3CN(CC4CCC(F)(F)CC4)C[C@@H]3C2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12 | 0.180456 |
CS(=O)(=O)N1CCC(CN2C[C@H]3CN(C(=O)Cn4cc(NC(=O)c5cnn6cccnc56)c(-c5cc(Cl)ccc5OC(F)F)n4)C[C@H]3C2)CC1 | 0.327902 |
O=C(Nc1cn(CC(=O)N2C[C@@H]3CN(CC4CCN(C(=O)C5CCOCC5)CC4)C[C@@H]3C2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12 | 0.29243 |
CN(C)C(=O)N1CCC(CN2C[C@H]3CN(C(=O)Cn4cc(NC(=O)c5cnn6cccnc56)c(-c5cc(Cl)ccc5OC(F)F)n4)C[C@H]3C2)CC1 | 0.075721 |
CN1C[C@H]2[C@@H](c3ccccc3)N(C(=O)Cn3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)[C@@H](CO)[C@H]2C1 | -0.041393 |
COCCCN1C[C@H]2CN(C(=O)Cn3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)C[C@H]2C1 | 0.055517 |
CC1(CN2C[C@H]3CN(C(=O)Cn4cc(NC(=O)c5cnn6cccnc56)c(-c5cc(Cl)ccc5OC(F)F)n4)C[C@H]3C2)COC1 | 0.259637 |
O=C(Nc1cn(CC(=O)N2C[C@@H]3CN(CC4CCC4)C[C@@H]3C2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12 | 0.187087 |
O=C(Nc1cn(CC(=O)N2C[C@@H]3CN(CC4(O)CCCCC4)C[C@@H]3C2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12 | 0.236572 |
N#CC1(CN2C[C@H]3CN(C(=O)Cn4cc(NC(=O)c5cnn6cccnc56)c(-c5cc(Cl)ccc5OC(F)F)n4)C[C@H]3C2)CCCCC1 | 0.481486 |
CC(C)(O)CCN1C[C@H]2CN(C(=O)Cn3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)C[C@H]2C1 | 0.004365 |
O=C(Nc1cn(CC(=O)N2C[C@@H]3CN(CCCOC(=O)N4CCOCC4)C[C@@H]3C2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12 | -0.037426 |
O=C(Nc1cn(CC(=O)N2C[C@@H]3CN(CC4CCCCC4)C[C@@H]3C2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12 | 0.187087 |
O=C(Nc1cn(CC(=O)N2C[C@@H]3CN(CCCN4C(=O)Cc5ccccc54)C[C@@H]3C2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12 | 0.119186 |
O=C(Nc1cn(CC(=O)N2C[C@@H]3CN(CCCOC(=O)C4CCC4)C[C@@H]3C2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12 | 0.070581 |
CN1CCC2CN(C(=O)Cn3cc(NC(=O)c4c(N)nn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)CCC21 | 0.130768 |
Nc1nn2cccnc2c1C(=O)Nc1cn(CC(=O)N2C[C@@H]3CN(CC4CC4)C[C@@H]3C2)nc1-c1cc(Cl)ccc1OC(F)F | 0.229148 |
Nc1nn2cccnc2c1C(=O)Nc1cn(CC(=O)N2C[C@@H]3CN(CC4CCC(F)(F)CC4)C[C@@H]3C2)nc1-c1cc(Cl)ccc1OC(F)F | 0.221849 |
O=C(Nc1cn(CC(=O)N2C[C@@H]3CN(CC(F)(F)F)C[C@@H]3C2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12 | 0.30103 |
O=C(Nc1cn(CC(=O)N2C[C@@H]3CN(CCOCc4ccc(Cl)cc4)C[C@@H]3C2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12 | -0.041393 |
CN(CCC#N)C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1 | 0.468521 |
CN(C)C1CN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)C1 | 0.180456 |
CN(C)C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)C1 | 0.267606 |
NC1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1 | 0.236572 |
CN(C)C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1 | 0.05061 |
COCCN(C)C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1 | 0.130768 |
O=C(Nc1cn(CC(=O)N2CCC(N3CCCC3)CC2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12 | 0.065502 |
CN(C)CC1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1 | 0.173925 |
CN(C)CCOC1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1 | 0.148742 |
CN(C)CC1(O)CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1 | 0.013228 |
CCNC1CCN(C(=O)Cn2cc(NC(=O)c3c(N)nn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1 | 0.180456 |
CN(C)CC1(c2ccccc2)CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1 | 0.366532 |
NC[C@@H]1CCCN1C(=O)Cn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc(Cl)ccc2OC(F)F)n1 | -0.728354 |
CN(C)C[C@@H]1CCCN(C(=O)Cn2cc(NC(=O)c3c(N)nn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)C1 | -0.068186 |
CNC1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1 | -0.029384 |
O=C(Nc1cn(CC(=O)N2CCC(NC3CCC3)CC2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12 | 0.040959 |
CN(CCc1ccccc1)C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1 | 0.065502 |
CN(CCc1ccccn1)C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1 | 0.142668 |
N#CCCNC1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1 | 0.39794 |
CN(C)C(=O)CCCN(C)C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1 | -0.235528 |
O=C(Nc1cn(CC(=O)N2CCC(NCCc3ccccc3)CC2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12 | 0.055517 |
CN(CCc1ccc(O)cc1)C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1 | 0.022276 |
O=C(Nc1cn(CC(=O)N2CCC(NCCc3ccc(O)cc3)CC2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12 | 0.124939 |
O=C(Nc1cn(CC(=O)N2CCC(NCCc3ccc(Cl)cc3)CC2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12 | 0.036212 |
O=C(Nc1cn(CC(=O)N2CCC(NCCc3ccc(C(F)(F)F)cc3)CC2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12 | -0.10721 |
CN(CCc1ccc(Cl)cc1)C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1 | -0.079181 |
COc1ccc(CCN(C)C2CCN(C(=O)Cn3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)CC2)cc1 | 0.09691 |
CN(CC1(C)COC1)C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1 | 0.200659 |
CN(CCc1ccc(C(F)(F)F)cc1)C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1 | -0.064458 |
CN(Cc1ccccc1)C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1 | 0.102373 |
CN(CC(F)(F)F)C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1 | 0.39794 |
CN(CCOc1ccccc1)C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1 | 0.075721 |
CN(CCC1CCCCC1)C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1 | 0.173925 |
CN(CC(F)(F)c1ccccc1)C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1 | 0.207608 |
O=C(Nc1cn(CC(=O)N2CCC(N(CCc3ccccc3)CC(F)(F)F)CC2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12 | -0.599883 |
CN(CCOc1ccc(Br)cc1)C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1 | 0.031517 |
CN(CCOc1ccccc1Br)C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1 | -0.161368 |
CN(CCOc1ccccc1Cl)C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1 | -0.037426 |
CN(CCOc1ccc(Cl)cc1)C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1 | 0.013228 |
CCCCN(CCOc1ccc(C)cc1)C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1 | -0.392697 |
C=CCN(CCOc1ccc(C)cc1)C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1 | -0.507856 |
Cc1ccc(OCCN(C)C2CCN(C(=O)Cn3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)CC2)cc1 | -0.017033 |
O=C(Nc1cn(CC(=O)N2CCC(CN3CCC(F)(F)CC3)(c3ccccc3)CC2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12 | -0.491362 |
CN(CC1Oc2ccccc2O1)C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1 | 0.346787 |
CN(Cc1cccc(Oc2ccccc2)c1)C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1 | -0.075547 |
CN(CC1(C#N)CCCCC1)C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1 | 0.283997 |
CCCCN(CC(F)(F)F)C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1 | -0.10721 |
O=C(Nc1cn(CC(=O)N2CCC(N(Cc3ccccc3)CC(F)(F)F)CC2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12 | -0.575188 |
CC1(CN(CCC(F)(F)F)C2CCN(C(=O)Cn3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)CC2)COC1 | 0.29243 |
O=C(Nc1cn(CC(=O)N2CCC(N(CCC(F)(F)F)Cc3ccccc3)CC2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12 | -0.409933 |
CN(Cc1ccc(Br)cc1)C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1 | -0.082785 |
CN(Cc1ccc(C(C)(C)C)cc1)C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1 | 0.522879 |
CN(Cc1ccc(Cl)c(Cl)c1)C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1 | 0.619789 |
CN(Cc1cccc(Br)c1)C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1 | 0.568636 |
CN(CCCc1ccccc1)C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1 | -0.348305 |
C[N+](C)(CCCc1ccccc1)C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1 | -0.082785 |
CC(C)Oc1ccc(CN(C)C2CCN(C(=O)Cn3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)CC2)cc1 | 0.21467 |
CN(Cc1ccc(Cl)cc1)C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1 | 0.200659 |
CCCCOc1ccc(CN(C)C2CCN(C(=O)Cn3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)CC2)cc1 | 0.107905 |
CN(Cc1cccc(C(F)(F)F)c1)C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1 | -0.049218 |
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