p1
stringlengths 12
119
| p2
stringlengths 12
119
| Scaffold
stringlengths 2
69
| similarity
float64 0.5
1
|
|---|---|---|---|
COc1ccc(CNc2nnc(N3CCC(O)CC3)c3ccc(C(F)(F)F)cc23)cc1Cl | COc1ccc(CNc2nnc(N3CCC(CO)CC3)c3ccc(C#N)cc23)cc1Cl | No | 0.887671 |
COc1ccc(CNc2nnc(N3CCC(O)CC3)c3ccc(C#N)cc23)cc1Cl | COc1ccc(CNc2nnc(N3CCC(CO)CC3)c3ccc(C#N)cc23)cc1Cl | No | 0.945637 |
COc1ccc(CNc2nnc(N3CCC(C)(O)CC3)c3ccc(C#N)cc23)cc1Cl | COc1ccc(CNc2nnc(N3CCC(CO)CC3)c3ccc(C#N)cc23)cc1Cl | No | 0.951705 |
COc1ccc(CNc2nnc(N3CCN(C)CC3)c3ccc(C#N)cc23)cc1Cl | COc1ccc(CNc2nnc(N3CCC(CO)CC3)c3ccc(C#N)cc23)cc1Cl | No | 0.88145 |
COc1ccc(CNc2nnc(N3CC=CCC3)c3ccc(C#N)cc23)cc1Cl | COc1ccc(CNc2nnc(N3CCC(CO)CC3)c3ccc(C#N)cc23)cc1Cl | No | 0.905292 |
COc1ccc(CNc2nnc(NCc3ccccn3)c3ccc(C#N)cc23)cc1Cl | COc1ccc(CNc2nnc(N3CCC(CO)CC3)c3ccc(C#N)cc23)cc1Cl | No | 0.797241 |
COc1ccc(CNc2nnc(NCCCO)c3ccc(C#N)cc23)cc1Cl | COc1ccc(CNc2nnc(N3CCC(CCO)CC3)c3ccc(C#N)cc23)cc1Cl | No | 0.88064 |
COc1ccc(CNc2nnc(N3CCC(C(N)=O)CC3)c3ccc(C#N)cc23)cc1Cl | COc1ccc(CNc2nnc(N3CCC(CO)CC3)c3ccc(C#N)cc23)cc1Cl | No | 0.950355 |
COc1ccc(CNc2nnc(N3CCC(=O)CC3)c3ccc(C#N)cc23)cc1Cl | COc1ccc(CNc2nnc(N3CCC(CO)CC3)c3ccc(C#N)cc23)cc1Cl | No | 0.938746 |
COc1ccc(CNc2nnc(Cl)c3ccc(C#N)cc23)cc1Cl | COc1ccc(CNc2nnc(N3CCC(CO)CC3)c3ccc(C#N)cc23)cc1Cl | No | 0.772358 |
COc1ccc(CNc2nnc(N3CCS(=O)(=O)CC3)c3ccc(C#N)cc23)cc1Cl | COc1ccc(CNc2nnc(N3CCC(CO)CC3)c3ccc(C#N)cc23)cc1Cl | No | 0.848118 |
COc1ccc(CNc2nnc(N3CCCCC3)c3ccc(C#N)cc23)cc1Cl | COc1ccc(CNc2nnc(N3CCC(CO)CC3)c3ccc(C#N)cc23)cc1Cl | No | 0.969118 |
COc1ccc(CNc2nnc(-n3ccnc3)c3ccc(C#N)cc23)cc1Cl | COc1ccc(CNc2nnc(N3CCC(CO)CC3)c3ccc(C#N)cc23)cc1Cl | No | 0.722557 |
COc1ccc(CNc2nnc(-n3ccnc3)c3ccc(C#N)cc23)cc1Cl | COc1ccc(CNc2nnc(N3CCC(CCO)CC3)c3ccc(C#N)cc23)cc1Cl | No | 0.720818 |
COc1ccc(CNc2nnc(N3CCCC(O)C3)c3ccc(C#N)cc23)cc1Cl | COc1ccc(CNc2nnc(N3CCC(O)CC3)c3ccc([N+](=O)[O-])cc23)cc1Cl | No | 0.84585 |
COc1ccc(CNc2nnc(N3CCC(=O)CC3)c3ccc(C#N)cc23)cc1Cl | COc1ccc(CNc2nnc(N3CCC(O)CC3)c3ccc([N+](=O)[O-])cc23)cc1Cl | No | 0.838196 |
COc1ccc(CNc2nnc(N3CCC(O)CC3)c3ccc(C(F)(F)F)cc23)cc1Cl | COc1ccc(CNc2nnc(N3CCC(O)CC3)c3ccc(C(N)=O)cc23)cc1Cl | No | 0.93185 |
S=C(NCC1CCN(CC2COc3ccccc3O2)CC1)Nc1ccccc1 | O=C(NCCC1CCN(CC2COc3ccccc3O2)CC1)NCc1ccccc1 | No | 0.656846 |
O=C(NCCC1CCN(CC2COc3ccccc3O2)CC1)c1ccccc1[N+](=O)[O-] | O=C(NCCC1CCN(CC2COc3ccccc3O2)CC1)Nc1ccccc1 | No | 0.615721 |
C[C@H]1Cc2cc(Cl)ccc2N2CCC(=O)C=C12 | C[C@@H]1CC2=CC(=O)CCN2c2ccc(Cl)cc21 | No | 0.890836 |
O=C1C=C2CCc3ccccc3N2CC1 | O=C1C=C2CCc3cc(Cl)ccc3N2CC1 | No | 0.943511 |
CC(C)c1ccc2[nH]cc(C[C@H]3CCCN3C)c2c1 | CCc1ccc2[nH]cc(C[C@H]3CCCN3C)c2c1 | No | 0.976492 |
CN1CCC[C@@H]1Cc1c[nH]c2ccc(C(C)(C)C)cc12 | CC(C)(C)c1ccc2[nH]cc(CCN3CCCC3)c2c1 | No | 0.832442 |
CN1c2nc(-c3ccccc3)cnc2C(NCCN)=NS1(=O)=O | CN1c2nc(-c3ccccc3)c(Cl)nc2C(N)=NS1(=O)=O | No | 0.930464 |
CCN1c2ncc(-c3ccccc3)nc2C(N)=NS1(=O)=O | CN1c2nc(-c3ccccc3)c(Cl)nc2C(N)=NS1(=O)=O | No | 0.905182 |
CCN1c2nc(C)c(C)nc2C(N)=NS1(=O)=O | Cc1nc2c(nc1C)N(C)S(=O)(=O)N=C2N | No | 0.962379 |
CCN1c2ncc(-c3ccccc3)nc2C(N)=NS1(=O)=O | CN1c2nc(-c3ccccc3)cnc2C(NCCN)=NS1(=O)=O | No | 0.891685 |
CCc1ccc2[nH]cc(CCN3CCCC3)c2c1 | CC(C)(C)c1ccc2[nH]cc(CCN3CCCC3)c2c1 | No | 0.953092 |
CC(C)c1ccc2[nH]cc(CCN3CCCC3)c2c1 | CC(C)(C)c1ccc2[nH]cc(CCN3CCCC3)c2c1 | No | 0.987207 |
CCc1ccc2[nH]cc(C[C@H]3CCCN3C)c2c1 | Cc1ccc2[nH]cc(C[C@H]3CCCN3C)c2c1 | No | 0.981481 |
Oc1ccc2c(c1)[C@@]13CCCCC1[C@@H](C2)N(C[C@@H]1CCCO1)CC3 | Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3 | No | 0.932584 |
Cc1nc2c(nc1C)N(C)S(=O)(=O)N=C2N | CCN1c2nc(C(C)C)c(C)nc2C(N)=NS1(=O)=O | No | 0.935142 |
CN1CCC[C@@H]1Cc1c[nH]c2ccc(C(C)(C)C)cc12 | Cc1ccc2[nH]cc(C[C@H]3CCCN3C)c2c1 | No | 0.948122 |
CCc1ccc2[nH]cc(C[C@H]3CCCN3C)c2c1 | CCc1ccc2[nH]cc(CCN3CCCC3)c2c1 | No | 0.81768 |
CC(C)c1ccc2[nH]cc(CCN3CCCC3)c2c1 | CCc1ccc2[nH]cc(CCN3CCCC3)c2c1 | No | 0.965443 |
CCc1ccc2[nH]cc(CCN(C)C)c2c1 | CCc1ccc2[nH]cc(CCN3CCCC3)c2c1 | No | 0.944072 |
CCc1ccc2[nH]cc(CCN(C)C)c2c1 | CCc1ccc2[nH]cc(C[C@H]3CCCN3C)c2c1 | No | 0.781481 |
CCN1c2nc(C)c(C)nc2C(N)=NS1(=O)=O | CCN1c2nc(C(C)C)c(C)nc2C(N)=NS1(=O)=O | No | 0.971698 |
CCN1c2ncc(-c3ccccc3)nc2C(N)=NS1(=O)=O | CCN1c2nc(-c3ccccc3)c(Br)nc2C(N)=NS1(=O)=O | No | 0.908696 |
C[C@@H]1CC2=CC(=O)CCN2c2ccc(Cl)cc21 | O=C1C=C2CCc3cc(Cl)ccc3N2CC1 | No | 0.938395 |
CCN1c2nc(C(C)C)c(C)nc2C(N)=NS1(=O)=O | CCN1c2nc(C)cnc2C(N)=NS1(=O)=O | No | 0.924528 |
C[C@H]1Cc2cc(Cl)ccc2N2C=CC(=O)C[C@H]12 | C[C@@H]1C[C@H]2CC(=O)C=CN2c2ccc(Cl)cc21 | No | 0.879834 |
C[C@@H]1CC2=CC(=O)CCN2c2ccc(Cl)cc21 | C[C@@H]1C[C@H]2CC(=O)C=CN2c2ccc(Cl)cc21 | No | 0.786269 |
CC(C)c1ccc2[nH]cc(C[C@H]3CCCN3C)c2c1 | Cc1ccc2[nH]cc(C[C@H]3CCCN3C)c2c1 | No | 0.958409 |
C[C@H]1Cc2cc(Cl)ccc2N2C=CC(=O)C[C@H]12 | O=C1C=CN2c3ccc(Cl)cc3CC[C@H]2C1 | No | 0.929412 |
C[C@H]1C2C(=O)c3ccc(O)cc3[C@@]1(C)CCN2CC1CCCO1 | C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CC1CC1 | No | 0.80454 |
Oc1ccc2c(c1)[C@@]13CCCCC1[C@@H](C2)N(C[C@@H]1CCCO1)CC3 | O=C1c2ccc(O)cc2C23CCCCC2C1N(CC1CCCO1)CC3 | No | 0.879353 |
Oc1ccc2c(c1)[C@@]13CCCCC1[C@@H](C2)N(C[C@@H]1CCCO1)CC3 | CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13 | No | 0.933522 |
Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3 | CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13 | No | 0.986547 |
Oc1ccc2c(c1)[C@@]13CCCCC1[C@@H](C2)N(C[C@@H]1CCCO1)CC3 | O=C1c2ccc(O)cc2C23CCCCC2C1N(CC1CC1)CC3 | No | 0.840598 |
Oc1ccc2c(c1)[C@@]13CCCCC1[C@@H](C2)N(C[C@@H]1CCCO1)CC3 | Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CC1)CC3 | No | 0.932489 |
C[C@H]1C2C(=O)c3ccc(O)cc3[C@@]1(C)CCN2CC1CCCO1 | O=C1c2ccc(O)cc2C23CCCCC2C1N(CC1CC1)CC3 | No | 0.934325 |
O=C1c2ccc(O)cc2C23CCCCC2C1N(CC1CCCO1)CC3 | O=C1c2ccc(O)cc2C23CCCCC2C1N(CC1CC1)CC3 | No | 0.951673 |
Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3 | O=C1c2ccc(O)cc2C23CCCCC2C1N(CC1CC1)CC3 | No | 0.862872 |
Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CC1)CC3 | O=C1c2ccc(O)cc2C23CCCCC2C1N(CC1CC1)CC3 | No | 0.86511 |
CC[C@@]12CCN(CC3CC3)C(C(=O)c3ccc(O)cc31)[C@@H]2C | O=C1c2ccc(O)cc2C23CCCCC2C1N(CC1CC1)CC3 | No | 0.97406 |
CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13 | O=C1c2ccc(O)cc2C23CCCCC2C1N(CC1CC1)CC3 | No | 0.856031 |
O=C1c2ccc(O)cc2C23CCCCC2C1N(CC1CCCO1)CC3 | Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CC1)CC3 | No | 0.8228 |
C[C@H]1C2C(=O)c3ccc(O)cc3[C@@]1(C)CCN2CC1CCCO1 | O=C1c2ccc(O)cc2C23CCCCC2C1N(CC1CCCO1)CC3 | No | 0.982587 |
C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CC1CC1 | Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3 | No | 0.95231 |
O=C1Nc2ccc(O)cc2N2CCNCC12 | O=C1Nc2cc(NC(=O)C(F)(F)F)ccc2N2CCNCC12 | No | 0.837025 |
O=C1Nc2ccccc2N2CCNC[C@@H]12 | O=C1Nc2ccccc2N2CCNC[C@H]12 | No | 1 |
CN1C(=O)C2CNCCN2c2ccccc21 | O=C1Nc2ccccc2N2CCNC[C@H]12 | No | 0.90223 |
O=C1Nc2cc(Cl)c(Cl)cc2N2CCNC[C@H]12 | O=C1Nc2ccccc2N2CCNC[C@H]12 | No | 0.872305 |
O=C1Nc2ccc(Cl)cc2N2CCNCC12 | O=C1Nc2ccccc2N2CCNC[C@H]12 | No | 0.90223 |
O=C1Nc2ccccc2N2CCNCC12 | O=C1Nc2ccccc2N2CCNC[C@H]12 | No | 1 |
O=C1Nc2cc(F)ccc2N2CCNCC12 | O=C1Nc2cc(NC(=O)C(F)(F)F)ccc2N2CCNCC12 | No | 0.830986 |
NC(=O)c1ccc2c(c1)NC(=O)C1CNCCN21 | O=C1Nc2cc(NC(=O)C(F)(F)F)ccc2N2CCNCC12 | No | 0.791789 |
O=C1c2ccc(O)cc2C23CCCCC2C1N(CC1CCCO1)CC3 | Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3 | No | 0.827543 |
Cc1ccc2c(c1)N1CCNCC1C(=O)N2 | O=C1Nc2cc(NC(=O)C(F)(F)F)ccc2N2CCNCC12 | No | 0.848485 |
COc1ccc2c(c1)N1CCNCC1C(=O)N2 | O=C1Nc2cc(NC(=O)C(F)(F)F)ccc2N2CCNCC12 | No | 0.81317 |
C[C@H]1Cc2cc(Cl)ccc2N2CCC(=O)C=C12 | O=C1C=C2CCc3cc(Cl)ccc3N2CC1 | No | 0.929078 |
O=C1C=CN2c3ccccc3CCC2C1 | O=C1C=CN2c3ccc(Cl)cc3CC[C@H]2C1 | No | 0.952532 |
C[C@@H]1C[C@H]2CC(=O)C=CN2c2ccc(Cl)cc21 | O=C1C=CN2c3ccc(Cl)cc3CC[C@H]2C1 | No | 0.928047 |
CCOC(=O)CN1c2ncc(C)nc2C(N)=NS1(=O)=O | CCN1c2nc(C)cnc2C(N)=NS1(=O)=O | No | 0.872437 |
O=C1Nc2ccc(Cl)cc2N2CCNC[C@H]12 | O=C1Nc2ccc(Cl)c(Cl)c2N2CCNCC12 | No | 0.891437 |
c1ccc2c(c1)NCC1CNCCN21 | Clc1cc2c(cc1Cl)N1CCNC[C@H]1CN2 | No | 0.811715 |
O=C1Nc2cc(Cl)c(Cl)cc2N2CCNC[C@H]12 | Clc1cc2c(cc1Cl)N1CCNC[C@H]1CN2 | No | 0.792703 |
O=C1Nc2ccc(F)cc2N2CCNCC12 | O=C1Nc2ccc(Cl)c(Cl)c2N2CCNCC12 | No | 0.779221 |
O=C1Nc2cc(C(F)(F)F)c(Cl)cc2N2CCNCC12 | O=C1Nc2ccc(Cl)c(Cl)c2N2CCNCC12 | No | 0.806452 |
O=C1Nc2cc(C(F)(F)F)c(Cl)cc2N2CCNC[C@@H]12 | O=C1Nc2ccc(Cl)c(Cl)c2N2CCNCC12 | No | 0.806452 |
O=C1Nc2cc(Cl)ccc2N2CCNCC12 | O=C1Nc2ccc(Cl)c(Cl)c2N2CCNCC12 | No | 0.896183 |
O=C1Nc2cc(F)c(F)cc2N2CCNCC12 | O=C1Nc2ccc(Cl)c(Cl)c2N2CCNCC12 | No | 0.771631 |
O=C1Nc2cc(C(F)(F)F)c(Cl)cc2N2CCNC[C@H]12 | O=C1Nc2ccc(Cl)c(Cl)c2N2CCNCC12 | No | 0.806452 |
O=C1Nc2ccccc2N2CCNC[C@H]12 | O=C1Nc2ccc(Cl)c(Cl)c2N2CCNCC12 | No | 0.804281 |
O=C1Nc2cc(F)ccc2N2CCNCC12 | O=C1Nc2ccc(Cl)c(Cl)c2N2CCNCC12 | No | 0.779856 |
Cc1ccc2c(c1)N1CCNCC1C(=O)N2 | COC(=O)c1ccc2c(c1)NC(=O)C1CNCCN21 | No | 0.857791 |
O=C1Nc2ccc(O)cc2N2CCNCC12 | O=C1Nc2ccc(Cl)c(Cl)c2N2CCNCC12 | No | 0.790087 |
Cc1ccc2c(c1)N1CCNCC1C(=O)N2 | O=C1Nc2ccc(Cl)c(Cl)c2N2CCNCC12 | No | 0.784571 |
COc1ccc2c(c1)N1CCNCC1C(=O)N2 | O=C1Nc2ccc(Cl)c(Cl)c2N2CCNCC12 | No | 0.774468 |
NC(=O)c1ccc2c(c1)NC(=O)C1CNCCN21 | COC(=O)c1ccc2c(c1)NC(=O)C1CNCCN21 | No | 0.895742 |
COc1ccc2c(c1)N1CCNCC1C(=O)N2 | COC(=O)c1ccc2c(c1)NC(=O)C1CNCCN21 | No | 0.777305 |
Clc1cc2c(cc1Cl)N1CCNC[C@@H]1CN2 | Clc1cc2c(cc1Cl)N1CCNC[C@H]1CN2 | No | 1 |
O=C1Nc2cc(C(F)(F)F)c(Cl)cc2N2CCNC[C@H]12 | O=C1Nc2ccc(F)cc2N2CCNCC12 | No | 0.750345 |
O=C1Nc2cc(NC(=O)C(F)(F)F)ccc2N2CCNCC12 | O=C1Nc2ccc(F)cc2N2CCNCC12 | No | 0.833333 |
O=C1Nc2cc(F)ccc2N2CCNCC12 | O=C1Nc2ccc(F)cc2N2CCNCC12 | No | 0.982935 |
O=C1Nc2ccc(O)cc2N2CCNCC12 | O=C1Nc2ccc(F)cc2N2CCNCC12 | No | 0.856683 |
NC(=O)c1ccc2c(c1)NC(=O)C1CNCCN21 | O=C1Nc2ccc(F)cc2N2CCNCC12 | No | 0.793205 |
Cc1ccc2c(c1)N1CCNCC1C(=O)N2 | O=C1Nc2ccc(F)cc2N2CCNCC12 | No | 0.859451 |
NC(=O)c1ccc2c(c1)NC(=O)C1CNCCN21 | O=C1Nc2ccc(Cl)c(Cl)c2N2CCNCC12 | No | 0.753741 |
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