p1
stringlengths 12
119
| p2
stringlengths 12
119
| Scaffold
stringlengths 2
69
| similarity
float64 0.5
1
|
|---|---|---|---|
CCC1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1 | CC1(C)N=C(N)N=C(N)N1c1ccc(Cl)c(Cl)c1 | C1=NC=NCN1c1ccccc1 | 0.838855 |
CCC1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1 | CC1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1Cl | C1=NC=NCN1c1ccccc1 | 0.815407 |
Cc1nc(-n2nc(Nc3ccc(OCCN4CCCC4)cc3)nc2N)c2ccccc2n1 | COc1cc2ncnc(-n3nc(Nc4ccc(OCCN5CCCC5)c(Cl)c4)nc3N)c2cc1OC | c1ccc2c(-n3cnc(Nc4ccc(OCCN5CCCC5)cc4)n3)ncnc2c1 | 0.898649 |
CC1(C)N=C(N)N=C(N)N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1 | CC1N=C(N)N=C(N)N1c1ccc(Cl)cc1 | C1=NC=NCN1c1ccccc1 | 0.716895 |
CC1(C)N=C(N)N=C(N)N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1 | CC1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1 | C1=NC=NCN1c1ccccc1 | 0.799087 |
CC1(C)N=C(N)N=C(N)N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1 | CC1(C)N=C(N)N=C(N)N1c1ccc([N+](=O)[O-])cc1 | C1=NC=NCN1c1ccccc1 | 0.787611 |
CC1(C)N=C(N)N=C(N)N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1 | CCOC(=O)c1ccc(N2C(N)=NC(N)=NC2(C)C)cc1 | C1=NC=NCN1c1ccccc1 | 0.773826 |
CC1(C)N=C(N)N=C(N)N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1 | CC1(C)N=C(N)N=C(N)N1c1cccc(Br)c1 | C1=NC=NCN1c1ccccc1 | 0.786248 |
CC1(C)N=C(N)N=C(N)N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1 | CCCC1N=C(N)N=C(N)N1c1ccc(Cl)cc1 | C1=NC=NCN1c1ccccc1 | 0.689944 |
CC1(C)N=C(N)N=C(N)N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1 | CC1(C)N=C(N)N=C(N)N1c1ccc(Cl)c(Cl)c1 | C1=NC=NCN1c1ccccc1 | 0.774101 |
CC1(C)N=C(N)N=C(N)N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1 | CC1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1Cl | C1=NC=NCN1c1ccccc1 | 0.74896 |
CC1(C)N=C(N)N=C(N)N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1 | CC1(C)N=C(N)N=C(N)N1c1cccc(Cl)c1 | C1=NC=NCN1c1ccccc1 | 0.789004 |
CC1(C)N=C(N)N=C(N)N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1 | CC(C)C1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1 | C1=NC=NCN1c1ccccc1 | 0.736559 |
NCc1ccc2cccc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c2c1 | CC(C)NCc1ccc2ccc(Cl)c(C3=C(c4cn(C)c5ccccc45)C(=O)NC3=O)c2c1 | O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1c1cccc2ccccc12 | 0.871186 |
CC1(C)N=C(N)N=C(N)N1c1cccc(Br)c1 | CC(C)C1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1 | C1=NC=NCN1c1ccccc1 | 0.769231 |
CC1(C)N=C(N)N=C(N)N1c1cccc(Br)c1 | CCCC1N=C(N)N=C(N)N1c1ccc(Cl)cc1 | C1=NC=NCN1c1ccccc1 | 0.738532 |
CCOC(=O)c1ccc(N2C(N)=NC(N)=NC2(C)C)cc1 | CC1N=C(N)N=C(N)N1c1ccc(Cl)cc1 | C1=NC=NCN1c1ccccc1 | 0.729688 |
CCOC(=O)c1ccc(N2C(N)=NC(N)=NC2(C)C)cc1 | CC1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1Cl | C1=NC=NCN1c1ccccc1 | 0.763869 |
CCOC(=O)c1ccc(N2C(N)=NC(N)=NC2(C)C)cc1 | CCCC1N=C(N)N=C(N)N1c1ccc(Cl)cc1 | C1=NC=NCN1c1ccccc1 | 0.705882 |
CC1(C)N=C(N)N=C(N)N1c1cccc(C(F)(F)F)c1 | CC1N=C(N)N=C(N)N1c1ccc(Cl)cc1 | C1=NC=NCN1c1ccccc1 | 0.733959 |
CC1(C)N=C(N)N=C(N)N1c1cccc(C(F)(F)F)c1 | CC(C)C1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1 | C1=NC=NCN1c1ccccc1 | 0.740082 |
CC1(C)N=C(N)N=C(N)N1c1cccc(C(F)(F)F)c1 | CC1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1Cl | C1=NC=NCN1c1ccccc1 | 0.765292 |
CC1(C)N=C(N)N=C(N)N1c1cccc(C(F)(F)F)c1 | CCCC1N=C(N)N=C(N)N1c1ccc(Cl)cc1 | C1=NC=NCN1c1ccccc1 | 0.7 |
CC1(C)N=C(N)N=C(N)N1c1ccc([N+](=O)[O-])cc1 | CC1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1Cl | C1=NC=NCN1c1ccccc1 | 0.772059 |
CC1(C)N=C(N)N=C(N)N1c1ccc([N+](=O)[O-])cc1 | CC1N=C(N)N=C(N)N1c1ccc(Cl)cc1 | C1=NC=NCN1c1ccccc1 | 0.768977 |
CC1(C)N=C(N)N=C(N)N1c1cccc(C(F)(F)F)c1 | CCOC(=O)c1ccc(N2C(N)=NC(N)=NC2(C)C)cc1 | C1=NC=NCN1c1ccccc1 | 0.786026 |
CC1(C)N=C(N)N=C(N)N1c1cccc(Br)c1 | CC1N=C(N)N=C(N)N1c1ccc(Cl)cc1 | C1=NC=NCN1c1ccccc1 | 0.794218 |
CN(C)Cc1ccc2ccc(Cl)c(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c2c1 | Cn1cc(C2=C(c3cccc4cc(CN)ccc34)C(=O)NC2=O)c2ccccc21 | O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1c1cccc2ccccc12 | 0.866967 |
CCCC1N=C(N)N=C(N)N1c1ccc(Cl)cc1 | CC1(C)N=C(N)N=C(N)N1c1ccc(Cl)c(Cl)c1 | C1=NC=NCN1c1ccccc1 | 0.77761 |
CCCC1N=C(N)N=C(N)N1c1ccc(Cl)cc1 | CC1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1Cl | C1=NC=NCN1c1ccccc1 | 0.743478 |
CCCC1N=C(N)N=C(N)N1c1ccc(Cl)cc1 | CC(C)C1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1 | C1=NC=NCN1c1ccccc1 | 0.817378 |
CCCC1N=C(N)N=C(N)N1c1ccc(Cl)cc1 | CC1(C)N=C(N)N=C(N)N1c1cccc(Cl)c1 | C1=NC=NCN1c1ccccc1 | 0.765794 |
CC1(C)N=C(N)N=C(N)N1c1ccc(Cl)c(Cl)c1 | CC(C)C1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1 | C1=NC=NCN1c1ccccc1 | 0.808633 |
Cn1cc(C2=C(c3cccc4ccc(CN)cc34)C(=O)NC2=O)c2ccccc21 | CN(C)Cc1ccc2c(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c(Cl)ccc2c1 | O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1c1cccc2ccccc12 | 0.871332 |
CC(=O)N(C)Cc1ccc2ccc(Cl)c(C3=C(c4cn(C)c5ccccc45)C(=O)NC3=O)c2c1 | NCc1ccc2cccc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c2c1 | O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1c1cccc2ccccc12 | 0.86532 |
COCCNCc1ccc2ccc(Cl)c(C3=C(c4cn(C)c5ccccc45)C(=O)NC3=O)c2c1 | NCc1ccc2cccc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c2c1 | O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1c1cccc2ccccc12 | 0.869222 |
CC1(C)N=C(N)N=C(N)N1c1ccc(Cl)c(Cl)c1 | CC1N=C(N)N=C(N)N1c1ccc(Cl)cc1 | C1=NC=NCN1c1ccccc1 | 0.824708 |
CN(C)Cc1ccc2c(C3=C(c4cn(C)c5ccccc45)C(=O)NC3=O)c(Cl)ccc2c1 | NCc1ccc2cccc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c2c1 | O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1c1cccc2ccccc12 | 0.857788 |
CC1(C)N=C(N)N=C(N)N1c1cccc(F)c1 | CCCC1N=C(N)N=C(N)N1c1ccc(Cl)cc1 | C1=NC=NCN1c1ccccc1 | 0.737405 |
CC1(C)N=C(N)N=C(N)N1c1cccc(F)c1 | CC(C)C1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1 | C1=NC=NCN1c1ccccc1 | 0.760462 |
CC1(C)N=C(N)N=C(N)N1c1cccc(F)c1 | CC1N=C(N)N=C(N)N1c1ccc(Cl)cc1 | C1=NC=NCN1c1ccccc1 | 0.789831 |
CC1(C)N=C(N)N=C(N)N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1 | CCC1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1 | C1=NC=NCN1c1ccccc1 | 0.75419 |
CC1(C)N=C(N)N=C(N)N1c1cccc(F)c1 | CCC1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1 | C1=NC=NCN1c1ccccc1 | 0.799392 |
CC1(C)N=C(N)N=C(N)N1c1cccc(F)c1 | CC1(C)N=C(N)N=C(N)N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1 | C1=NC=NCN1c1ccccc1 | 0.785075 |
COC(=O)CC(=O)N1CCC(NC(=O)c2cc(Br)c(Br)[nH]2)CC1 | Cc1[nH]c(C(=O)NC2CCN(C(=O)CCC(=O)O)CC2)c(Cl)c1Cl | O=C(NC1CCNCC1)c1ccc[nH]1 | 0.608401 |
C=CCN(C(=O)c1cc(Br)c(Br)[nH]1)C1CCN(C(=O)CCC(=O)OC)CC1 | Cc1[nH]c(C(=O)NC2CCN(C(=O)CCC(=O)O)CC2)c(Cl)c1Cl | O=C(NC1CCNCC1)c1ccc[nH]1 | 0.644617 |
COC(=O)CCC(=O)N1CCC(NC(=O)c2ccc[nH]2)CC1 | Cc1[nH]c(C(=O)NC2CCN(C(=O)CCC(=O)O)CC2)c(Cl)c1Cl | O=C(NC1CCNCC1)c1ccc[nH]1 | 0.700813 |
C=CCN(C(=O)c1cc(Br)c(Br)[nH]1)C1CCN(C(=O)CCC(=O)O)CC1 | Cc1[nH]c(C(=O)NC2CCN(C(=O)CCC(=O)O)CC2)c(Cl)c1Cl | O=C(NC1CCNCC1)c1ccc[nH]1 | 0.643229 |
COC(=O)CCC(=O)N1CCC(NC(=O)c2[nH]c(C)c(Cl)c2Cl)CC1 | O=C(O)CCCC(=O)N1CCC(NC(=O)c2cc(Br)c(Br)[nH]2)CC1 | O=C(NC1CCNCC1)c1ccc[nH]1 | 0.629121 |
COC(=O)CCC(=O)N1CCC(NC(=O)c2ccc[nH]2)CC1 | O=C(O)CCCC(=O)N1CCC(NC(=O)c2cc(Br)c(Br)[nH]2)CC1 | O=C(NC1CCNCC1)c1ccc[nH]1 | 0.682196 |
CC1(C)N=C(N)N=C(N)N1c1ccc(Br)cc1 | CC1N=C(N)N=C(N)N1c1ccc(Cl)cc1 | C1=NC=NCN1c1ccccc1 | 0.818021 |
CC1(C)N=C(N)N=C(N)N1c1ccc(Br)cc1 | CCCC1N=C(N)N=C(N)N1c1ccc(Cl)cc1 | C1=NC=NCN1c1ccccc1 | 0.752366 |
COC(=O)CCCC(=O)N1CCC(NC(=O)c2cc(Br)c(Br)[nH]2)CC1 | Cc1[nH]c(C(=O)NC2CCN(C(=O)CCC(=O)O)CC2)c(Cl)c1Cl | O=C(NC1CCNCC1)c1ccc[nH]1 | 0.62963 |
O=C(O)C(=O)N1CCC(NC(=O)c2cc(Br)c(Br)[nH]2)CC1 | Cc1[nH]c(C(=O)NC2CCN(C(=O)CCC(=O)O)CC2)c(Cl)c1Cl | O=C(NC1CCNCC1)c1ccc[nH]1 | 0.616758 |
O=C(O)CC(=O)N1CCC(NC(=O)c2cc(Br)c(Br)[nH]2)CC1 | Cc1[nH]c(C(=O)NC2CCN(C(=O)CCC(=O)O)CC2)c(Cl)c1Cl | O=C(NC1CCNCC1)c1ccc[nH]1 | 0.61454 |
CC(C)(C)OC(=O)N1CCC(NC(=O)c2cc(Br)c(Br)[nH]2)CC1 | Cc1[nH]c(C(=O)NC2CCN(C(=O)CCC(=O)O)CC2)c(Cl)c1Cl | O=C(NC1CCNCC1)c1ccc[nH]1 | 0.56746 |
CC1(C)N=C(N)N=C(N)N1c1ccc([N+](=O)[O-])cc1 | CCCC1N=C(N)N=C(N)N1c1ccc(Cl)cc1 | C1=NC=NCN1c1ccccc1 | 0.717262 |
CC1(C)N=C(N)N=C(N)N1c1ccc(Br)cc1 | CC1(C)N=C(N)N=C(N)N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1 | C1=NC=NCN1c1ccccc1 | 0.804012 |
CCOC(=O)C(=O)N1CCC(NC(=O)c2cc(Br)c(Br)[nH]2)CC1 | Cc1[nH]c(C(=O)NC2CCN(C(=O)CCC(=O)O)CC2)c(Cl)c1Cl | O=C(NC1CCNCC1)c1ccc[nH]1 | 0.60719 |
CC1(C)N=C(N)N=C(N)N1c1ccccc1Cl | CCOC(=O)c1ccc(N2C(N)=NC(N)=NC2(C)C)cc1 | C1=NC=NCN1c1ccccc1 | 0.777778 |
CC1(C)N=C(N)N=C(N)N1c1ccccc1Cl | CCC1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1 | C1=NC=NCN1c1ccccc1 | 0.804124 |
CC1(C)N=C(N)N=C(N)N1c1ccccc1Cl | CC1(C)N=C(N)N=C(N)N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1 | C1=NC=NCN1c1ccccc1 | 0.764622 |
CC1(C)N=C(N)N=C(N)N1c1ccccc1Cl | CC1N=C(N)N=C(N)N1c1ccc(Cl)cc1 | C1=NC=NCN1c1ccccc1 | 0.780844 |
CC1(C)N=C(N)N=C(N)N1c1ccccc1Cl | CC(C)C1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1 | C1=NC=NCN1c1ccccc1 | 0.778561 |
CC1(C)N=C(N)N=C(N)N1c1ccccc1Cl | CCCC1N=C(N)N=C(N)N1c1ccc(Cl)cc1 | C1=NC=NCN1c1ccccc1 | 0.736377 |
C=CCN(C(=O)c1cc2ccccc2[nH]1)C1CCN(C(=O)CCC(=O)OC)CC1 | CC(C)(C)OC(=O)N1CCC(NC(=O)c2cc3ccccc3[nH]2)CC1 | O=C(NC1CCNCC1)c1cc2ccccc2[nH]1 | 0.74116 |