Datasets:
jarod0411
/
llm_sim_new

Dataset card Data Studio Files Community
1
p1
stringlengths
12
119
p2
stringlengths
12
119
Scaffold
stringlengths
2
69
similarity
float64
0.5
1
O=C1Nc2c(Cl)cccc2N2CCNCC12
Cc1ccc2c(c1)N1CCNCC1C(=O)N2
No
0.817764
O=C1Nc2c(Cl)cccc2N2CCNCC12
COc1ccc2c(c1)N1CCNCC1C(=O)N2
No
0.79822
O=C1Nc2cc(Cl)c(Cl)cc2N2CCNC[C@H]12
Cc1ccc2c(c1)N1CCNCC1C(=O)N2
No
0.830218
O=C1Nc2ccc(Cl)cc2N2CCNCC12
Cc1ccc2c(c1)N1CCNCC1C(=O)N2
No
0.848
O=C1Nc2ccccc2N2CCNCC12
Cc1ccc2c(c1)N1CCNCC1C(=O)N2
No
0.91958
O=C1Nc2ccccc2N2CCNC[C@@H]12
c1ccc2c(c1)NCC1CNCCN21
No
0.737643
O=C1Nc2ccccc2N2CCNCC12
c1ccc2c(c1)NCC1CNCCN21
No
0.737643
O=C1Nc2cc(C(F)(F)F)c(Cl)cc2N2CCNC[C@H]12
COc1ccc2c(c1)N1CCNCC1C(=O)N2
No
0.741543
CC(C)c1ccc2[nH]cc(CCN(C)C)c2c1
CC(C)c1ccc2[nH]cc(CCN3CCCC3)c2c1
No
0.948164
CN1CCC[C@@H]1Cc1c[nH]c2ccc(C(C)(C)C)cc12
CCc1ccc2[nH]cc(C[C@H]3CCCN3C)c2c1
No
0.966011
O=C1Nc2c(Cl)cccc2N2CCNCC12
O=C1Nc2ccccc2N2CCNC[C@H]12
No
0.855285
Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CC1)CC3
CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13
No
0.989505
O=C1Nc2c(Cl)cc(Cl)cc2N2CCNCC12
Cc1ccc2c(c1)N1CCNCC1C(=O)N2
No
0.791111
CN1C(=O)C2CNCCN2c2ccccc21
O=C1Nc2ccccc2N2CCNC[C@@H]12
No
0.90223
O=C1Nc2ccccc2N2CCNCC12
O=C1Nc2c(Cl)cccc2N2CCNCC12
No
0.855285
O=C1Nc2ccc(Cl)cc2N2CCNCC12
O=C1Nc2c(Cl)cccc2N2CCNCC12
No
0.910686
CC(C)c1ccc2[nH]cc(CCN(C)C)c2c1
CCc1ccc2[nH]cc(CCN(C)C)c2c1
No
0.961276
CC(C)c1ccc2[nH]cc(CCN(C)C)c2c1
CC(C)c1ccc2[nH]cc(C[C@H]3CCCN3C)c2c1
No
0.793852
CN1CCC[C@@H]1Cc1c[nH]c2ccc(C(C)(C)C)cc12
CC(C)c1ccc2[nH]cc(C[C@H]3CCCN3C)c2c1
No
0.989267
CC(C)c1ccc2[nH]cc(CCN(C)C)c2c1
CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1
No
0.775281
O=C1Nc2cc(C(F)(F)F)c(Cl)cc2N2CCNC[C@H]12
O=C1Nc2cc(NC(=O)C(F)(F)F)ccc2N2CCNCC12
No
0.744536
O=C1Nc2ccc(Cl)cc2N2CCNCC12
O=C1Nc2cc(NC(=O)C(F)(F)F)ccc2N2CCNCC12
No
0.833856
O=C1Nc2c(Cl)cccc2N2CCNCC12
O=C1Nc2cc(F)ccc2N2CCNCC12
No
0.798799
O=C1Nc2ccccc2N2CCNCC12
O=C1Nc2cc(NC(=O)C(F)(F)F)ccc2N2CCNCC12
No
0.896082
O=C1Nc2ccc(O)cc2N2CCNCC12
O=C1Nc2cc(F)ccc2N2CCNCC12
No
0.854167
NC(=O)c1ccc2c(c1)NC(=O)C1CNCCN21
O=C1Nc2cc(F)ccc2N2CCNCC12
No
0.791176
Cc1ccc2c(c1)N1CCNCC1C(=O)N2
O=C1Nc2cc(F)ccc2N2CCNCC12
No
0.856913
COc1ccc2c(c1)N1CCNCC1C(=O)N2
O=C1Nc2cc(F)ccc2N2CCNCC12
No
0.835148
O=C1Nc2cc(C(F)(F)F)c(Cl)cc2N2CCNC[C@H]12
O=C1Nc2cc(F)ccc2N2CCNCC12
No
0.748626
COc1ccc2c(c1)N1CCNCC1C(=O)N2
NC(=O)c1ccc2c(c1)NC(=O)C1CNCCN21
No
0.780347
O=C1Nc2ccccc2N2CCNC[C@@H]12
NC(=O)c1ccc2c(c1)NC(=O)C1CNCCN21
No
0.828346
CC(C)c1ccc2[nH]cc(C[C@H]3CCCN3C)c2c1
CC(C)c1ccc2[nH]cc(CCN3CCCC3)c2c1
No
0.827338
O=C1Nc2c(Cl)cc(Cl)cc2N2CCNCC12
O=C1Nc2c(Cl)cccc2N2CCNCC12
No
0.965463
O=C1Nc2ccccc2N2CCNCC12
COc1ccc2c(c1)N1CCNCC1C(=O)N2
No
0.881072
O=C1Nc2c(Cl)cccc2N2CCNCC12
O=C1Nc2cc(C(F)(F)F)c(Cl)cc2N2CCNC[C@H]12
No
0.807479
O=C1Nc2c(Cl)cc(Cl)cc2N2CCNCC12
O=C1Nc2cc(C(F)(F)F)c(Cl)cc2N2CCNC[C@H]12
No
0.812842
O=C1Nc2cc(Cl)c(Cl)cc2N2CCNC[C@H]12
O=C1Nc2cc(C(F)(F)F)c(Cl)cc2N2CCNC[C@H]12
No
0.834043
O=C1Nc2ccc(Cl)cc2N2CCNCC12
O=C1Nc2cc(C(F)(F)F)c(Cl)cc2N2CCNC[C@H]12
No
0.844928
O=C1Nc2ccccc2N2CCNC[C@@H]12
O=C1Nc2c(Cl)cccc2N2CCNCC12
No
0.855285
O=C1Nc2cc(Cl)c(Cl)cc2N2CCNC[C@H]12
O=C1Nc2c(Cl)cccc2N2CCNCC12
No
0.894246
O=C1Nc2cc(Cl)c(Cl)cc2N2CCNC[C@H]12
COc1ccc2c(c1)N1CCNCC1C(=O)N2
No
0.809955
Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CC1)CC3
No
0.991058
COc1ccc(CNc2nnc(N3CCC(O)CC3)c3ccc(Cl)cc23)cc1Cl
COc1ccc(CNc2nnc(N3CCC(O)CC3)c3ccc(C(N)=O)cc23)cc1Cl
No
0.892562
COc1ccc(CNc2nnc(N3CCC(C(=O)O)CC3)c3ccc(C#N)cc23)cc1Cl
COc1ccc(CNc2nnc(N3CCC(O)CC3)c3ccc(C(N)=O)cc23)cc1Cl
No
0.88587
COc1ccc(CNc2nnc(N3CCC(NS(C)(=O)=O)CC3)c3ccc(C#N)cc23)cc1Cl
COc1ccc(CNc2nnc(N3CCC(O)CC3)c3ccc(C(N)=O)cc23)cc1Cl
No
0.869681
CN1c2cc3nc(F)cc(C(F)(F)F)c3cc2CCC1(C)C
CN(C)c1cc(C(F)(F)F)c2cc3c(cc2n1)NC(C)(C)CC3
No
0.826772
CC1(C)CCc2cc3c(C(F)(F)F)cc(O)nc3cc2N1
CN(C)c1cc(C(F)(F)F)c2cc3c(cc2n1)NC(C)(C)CC3
No
0.827957
CC1(C)CCc2cc3c(C(F)(F)F)ccnc3cc2N1
CN(C)c1cc(C(F)(F)F)c2cc3c(cc2n1)NC(C)(C)CC3
No
0.876081
CC1(C)CCc2cc3c(C(F)(F)F)cc(C(F)(F)F)nc3cc2N1
CN(C)c1cc(C(F)(F)F)c2cc3c(cc2n1)NC(C)(C)CC3
No
0.819499
CC1(C)CCc2cc3c(C(F)(F)F)cc(N)nc3cc2N1
CN(C)c1cc(C(F)(F)F)c2cc3c(cc2n1)NC(C)(C)CC3
No
0.946686
CC1(C)CCc2cc3c(C(F)(F)F)cc(F)nc3cc2N1
CC1(C)CCc2cc3c(C(F)(F)F)cc(Cl)nc3cc2N1
No
0.848066
CC1(C)CCc2cc3c(C(F)(F)F)cc(S(C)(=O)=O)nc3cc2N1
CN(C)c1cc(C(F)(F)F)c2cc3c(cc2n1)NC(C)(C)CC3
No
0.78492
CN1c2cc3nc(C#N)cc(C(F)(F)F)c3cc2CCC1(C)C
CC1(C)CCc2cc3c(C(F)(F)F)cc(Cl)nc3cc2N1
No
0.825293
CC1(C)CCc2cc3c(C(F)(F)F)cc(Br)nc3cc2N1
CC1(C)CCc2cc3c(C(F)(F)F)cc(Cl)nc3cc2N1
No
0.846154
CC1(C)CCc2cc3c(C(F)(F)F)cc(S(C)(=O)=O)nc3cc2N1
CC1(C)CCc2cc3c(C(F)(F)F)cc(Cl)nc3cc2N1
No
0.805556
CC1(C)CCc2cc3c(C(F)(F)F)cc(C#N)nc3cc2N1
CC1(C)CCc2cc3c(C(F)(F)F)cc(Cl)nc3cc2N1
No
0.853625
CC1(C)CCc2cc3c(C(F)(F)F)cc(NS(C)(=O)=O)nc3cc2N1
CN(C)c1cc(C(F)(F)F)c2cc3c(cc2n1)NC(C)(C)CC3
No
0.875826
CC1(C)CCc2cc3c(C(F)(F)F)cc(NS(C)(=O)=O)nc3cc2N1
CC1(C)CCc2cc3c(C(F)(F)F)cc(Cl)nc3cc2N1
No
0.804878
CC1(C)CCc2cc3c(C(F)(F)F)cc(C#N)nc3cc2N1
CN(C)c1cc(C(F)(F)F)c2cc3c(cc2n1)NC(C)(C)CC3
No
0.822903
CC1(C)CCc2cc3c(C(F)(F)F)cc(Br)nc3cc2N1
CN(C)c1cc(C(F)(F)F)c2cc3c(cc2n1)NC(C)(C)CC3
No
0.845109
CC1(C)CCc2cc3c(C(F)(F)F)ccnc3cc2N1
CC1(C)CCc2cc3c(C(F)(F)F)cc(Cl)nc3cc2N1
No
0.894118
CC1(C)CCc2cc3c(C(F)(F)F)cc(C#N)nc3cc2N1
CC1(C)CCc2cc3c(C(F)(F)F)cc(N)nc3cc2N1
No
0.857741
CC1(C)CCc2cc3c(C(F)(F)F)ccnc3cc2N1
CC1(C)CCc2cc3c(C(F)(F)F)cc(C(F)(F)F)nc3cc2N1
No
0.885007
CNc1cc(C(F)(F)F)c2cc3c(cc2n1)NC(C)(C)CC3
CC1(C)CCc2cc3c(C(F)(F)F)cc(N)nc3cc2N1
No
0.967599
CC1(C)CCc2cc3c(C(F)(F)F)cc(F)nc3cc2N1
CC1(C)CCc2cc3c(C(F)(F)F)cc(N)nc3cc2N1
No
0.881259
CN1c2cc3nc(C#N)cc(C(F)(F)F)c3cc2CCC1(C)C
CC1(C)CCc2cc3c(C(F)(F)F)cc(N)nc3cc2N1
No
0.814229
CC1(C)CCc2cc3c(C(F)(F)F)cc(Br)nc3cc2N1
CC1(C)CCc2cc3c(C(F)(F)F)cc(N)nc3cc2N1
No
0.87642
CC1(C)CCc2cc3c(C(F)(F)F)cc(S(C)(=O)=O)nc3cc2N1
CC1(C)CCc2cc3c(C(F)(F)F)cc(N)nc3cc2N1
No
0.801536
CC1(C)CCc2cc3c(C(F)(F)F)cc(NS(C)(=O)=O)nc3cc2N1
CC1(C)CCc2cc3c(C(F)(F)F)cc(N)nc3cc2N1
No
0.904959
CN1c2cc3nc(F)cc(C(F)(F)F)c3cc2CCC1(C)C
CC1(C)CCc2cc3c(C(F)(F)F)cc(Cl)nc3cc2N1
No
0.825166
CN1c2cc3nc(C#N)cc(C(F)(F)F)c3cc2CCC1(C)C
CN(C)c1cc(C(F)(F)F)c2cc3c(cc2n1)NC(C)(C)CC3
No
0.794416
CNc1cc(C(F)(F)F)c2cc3c(cc2n1)NC(C)(C)CC3
CC1(C)CCc2cc3c(C(F)(F)F)cc(Cl)nc3cc2N1
No
0.829071
COc1ccc(CNc2nnc(N3CCC(CCO)CC3)c3ccc(C#N)cc23)cc1Cl
COc1ccc(CNc2nnc(N3CCC(O)CC3)c3ccc(C(=O)N(C)C)cc23)cc1Cl
No
0.875
COc1ccc(CNc2nnc(N3CCC(CO)CC3)c3ccc(C#N)cc23)cc1Cl
COc1ccc(CNc2nnc(NCc3cccnc3)c3ccc(C#N)cc23)cc1Cl
No
0.807584
COc1ccc(CNc2nnc(N3CCC(CCO)CC3)c3ccc(C#N)cc23)cc1Cl
COc1ccc(CNc2nnc(NCc3cccnc3)c3ccc(C#N)cc23)cc1Cl
No
0.805322
COc1ccc(CNc2nnc(N3CCC(OC)CC3)c3ccc(C#N)cc23)cc1Cl
COc1ccc(CNc2nnc(NCc3cccnc3)c3ccc(C#N)cc23)cc1Cl
No
0.792818
COc1ccc(CNc2nnc(N3CCN(c4ccccn4)CC3)c3ccc(C#N)cc23)cc1Cl
COc1ccc(CNc2nnc(NCc3cccnc3)c3ccc(C#N)cc23)cc1Cl
No
0.802469
COc1ccc(CNc2nnc(N[C@H]3CC[C@H](O)CC3)c3ccc(C#N)cc23)cc1Cl
COc1ccc(CNc2nnc(NCc3cccnc3)c3ccc(C#N)cc23)cc1Cl
No
0.828488
COc1ccc(CNc2nnc(N3CCN(C)CC3)c3ccc(C#N)cc23)cc1Cl
COc1ccc(CNc2nnc(NCc3cccnc3)c3ccc(C#N)cc23)cc1Cl
No
0.833333
COc1ccc(CNc2nnc(N3CCC(O)CC3)c3ccc(C#N)cc23)cc1Cl
COc1ccc(CNc2nnc(NCc3cccnc3)c3ccc(C#N)cc23)cc1Cl
No
0.805049
COc1ccc(CNc2nnc(Cl)c3ccc(C#N)cc23)cc1Cl
COc1ccc(CNc2nnc(N3CCSCC3)c3ccc(C#N)cc23)cc1Cl
No
0.789182
COc1ccc(CNc2nnc(N3CCC(OC)CC3)c3ccc(C#N)cc23)cc1Cl
COc1ccc(CNc2nnc(N3CCSCC3)c3ccc(C#N)cc23)cc1Cl
No
0.871369
COc1ccc(CNc2nnc(N3CCS(=O)(=O)CC3)c3ccc(C#N)cc23)cc1Cl
COc1ccc(CNc2nnc(N3CCSCC3)c3ccc(C#N)cc23)cc1Cl
No
0.952518
COc1ccc(CNc2nnc(N3CCCCC3)c3ccc(C#N)cc23)cc1Cl
COc1ccc(CNc2nnc(N3CCSCC3)c3ccc(C#N)cc23)cc1Cl
No
0.903458
COc1ccc(CNc2nnc(N3CCC(O)CC3)c3ccc(Cl)cc23)cc1Cl
COc1ccc(CNc2nnc(N[C@H]3CC[C@H](O)CC3)c3ccc(C#N)cc23)cc1Cl
No
0.783422
COc1ccc(CNc2nnc(-n3ccnc3)c3ccc(C#N)cc23)cc1Cl
COc1ccc(CNc2nnc(N3CCSCC3)c3ccc(C#N)cc23)cc1Cl
No
0.717418
COc1ccc(CNc2nnc(N3CCC(CCO)CC3)c3ccc(C#N)cc23)cc1Cl
COc1ccc(CNc2nnc(N3CCSCC3)c3ccc(C#N)cc23)cc1Cl
No
0.874477
COc1ccc(CNc2nnc(N3CCC(O)CC3)c3ccc([N+](=O)[O-])cc23)cc1Cl
COc1ccc(CNc2nnc(N3CCSCC3)c3ccc(C#N)cc23)cc1Cl
No
0.793963
COc1ccc(CNc2nnc(N3CCC(O)CC3)c3ccc(C(N)=O)cc23)cc1Cl
COc1ccc(CNc2nnc(N3CCSCC3)c3ccc(C#N)cc23)cc1Cl
No
0.835821
COc1ccc(CNc2nnc(N3CCC(C(=O)O)CC3)c3ccc(C#N)cc23)cc1Cl
COc1ccc(CNc2nnc(NCc3cccnc3)c3ccc(C#N)cc23)cc1Cl
No
0.798621
COc1ccc(CNc2nnc(N3CCC(O)CC3)c3cc(Cl)c(Cl)cc23)cc1Cl
COc1ccc(CNc2nnc(N3CCSCC3)c3ccc(C#N)cc23)cc1Cl
No
0.791281
COc1ccc(CNc2nnc(N3CCN(c4ccccn4)CC3)c3ccc(C#N)cc23)cc1Cl
COc1ccc(CNc2nnc(N3CCSCC3)c3ccc(C#N)cc23)cc1Cl
No
0.860054
COc1ccc(CNc2nnc(N[C@H]3CC[C@H](O)CC3)c3ccc(C#N)cc23)cc1Cl
COc1ccc(CNc2nnc(N3CCSCC3)c3ccc(C#N)cc23)cc1Cl
No
0.833799
COc1ccc(CNc2nnc(NCCCO)c3ccc(C#N)cc23)cc1Cl
COc1ccc(CNc2nnc(NCc3cccnc3)c3ccc(C#N)cc23)cc1Cl
No
0.878086
COc1ccc(CNc2nnc(N3CCCC(O)C3)c3ccc(C#N)cc23)cc1Cl
COc1ccc(CNc2nnc(NCc3cccnc3)c3ccc(C#N)cc23)cc1Cl
No
0.792297
COc1ccc(CNc2nnc(N3CCC(NS(C)(=O)=O)CC3)c3ccc(C#N)cc23)cc1Cl
COc1ccc(CNc2nnc(NCc3cccnc3)c3ccc(C#N)cc23)cc1Cl
No
0.772118
COc1ccc(CNc2nnc(N3CCCCC3)c3ccc(C#N)cc23)cc1Cl
COc1ccc(CNc2nnc(N3CCC(O)CC3)c3ccc(C(=O)N(C)C)cc23)cc1Cl
No
0.889807
COc1ccc(CNc2nnc(N3CCC(CO)CC3)c3ccc(C#N)cc23)cc1Cl
COc1ccc(CNc2nnc(N3CCSCC3)c3ccc(C#N)cc23)cc1Cl
No
0.876923
CN1c2cc3nc(F)cc(C(F)(F)F)c3cc2CCC1(C)C
CC1(C)CCc2cc3c(C(F)(F)F)cc(N)nc3cc2N1
No
0.841033
CC1(C)CCc2cc3c(C(F)(F)F)cc(O)nc3cc2N1
CC1(C)CCc2cc3c(C(F)(F)F)cc(N)nc3cc2N1
No
0.86338