smiles
string | exp_mean [nM]
float64 | y
float64 | cliff_mol
int64 | activity_value
float64 | protein_sequence
null | chembl_id
string | task
string | __index_level_0__
int64 |
|---|---|---|---|---|---|---|---|---|
Cc1n[nH]c2ccc(-c3cccnc3)cc12
| 25,118.86
| -4.4
| 0
| 4.6
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 379
|
CN(C)c1c(NC(=O)c2c(F)cccc2F)cccc1-c1nc2sccn2c1-c1ccnc(Nc2cccc(N3CCOCC3)c2)n1
| 501.19
| -2.700002
| 0
| 6.299998
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 380
|
CCN(CCN)C(=O)c1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc3ccccc23)c1
| 1,584.89
| -3.199999
| 0
| 5.800001
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 381
|
CN(C)c1ccc(-c2cc(-c3ccc([N+](=O)[O-])cc3)nc(NS(=O)(=O)c3ccc(N)cc3)n2)cc1
| 1,258.93
| -3.100002
| 0
| 5.899998
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 382
|
CCCNC(=O)c1ccc(Nc2nc(NCC(F)(F)F)c3cc[nH]c3n2)cc1
| 501.19
| -2.700002
| 0
| 6.299998
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 383
|
CN1CCN(C2CCC(n3cc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)CC2)CC1
| 3.981
| -0.599992
| 0
| 8.400008
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 384
|
O=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1nc(C(=O)O)c(-c3ccc(CO)cc3)s1)CC2
| 1,584.89
| -3.199999
| 0
| 5.800001
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 385
|
CNc1nc(C)c(-c2ccnc(Nc3ccc(N4CCNCC4)cc3)n2)s1
| 79.43
| -1.899985
| 0
| 7.100015
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 386
|
Cn1nc(N)c2c(-c3ccc(NC(=O)Nc4cccc(Cl)c4)cc3)cncc21
| 316.23
| -2.500003
| 0
| 6.499997
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 387
|
Nc1ncc(-c2cnn(CCO)c2)c2scc(-c3ccc(NC(=O)Nc4cccc(F)c4)cc3)c12
| 3.162
| -0.499962
| 0
| 8.500038
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 388
|
Cc1ccc(NCc2ccc(-c3ccc(F)cc3)nc2)cc1
| 1,995.26
| -3.299999
| 0
| 5.700001
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 389
|
Cc1cc2cc(-c3csc4c(-c5cccc(S(C)(=O)=O)c5)cnc(N)c34)ccc2[nH]1
| 3.981
| -0.599992
| 0
| 8.400008
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 390
|
CNS(=O)(=O)c1ccccc1Nc1nc(Nc2cc(OC)c(OC)c(OC)c2)ncc1Cl
| 7.943
| -0.899985
| 0
| 8.100015
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 392
|
O=C(Nc1cnc2[nH]cc(-c3ccccc3)c2c1)c1cccc(F)c1F
| 251.19
| -2.400002
| 0
| 6.599998
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 393
|
CC(C)n1nc(-c2ccc3ccccc3c2)c2c(N)ncnc21
| 69
| -1.838849
| 1
| 7.161151
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 394
|
COc1ccc2cc(-c3nn(C(C)C)c4ncnc(N)c34)ccc2c1
| 750
| -2.875061
| 0
| 6.124939
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 395
|
CCOc1ccc2cc(-c3nn(C(C)C)c4ncnc(N)c34)ccc2c1
| 1,600
| -3.20412
| 0
| 5.79588
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 396
|
CC(C)n1nc(-c2cnc3ccccc3c2)c2c(N)ncnc21
| 1,600
| -3.20412
| 1
| 5.79588
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 397
|
CC(C)n1nc(-c2cc3c(Cl)cccc3[nH]2)c2c(N)ncnc21
| 280
| -2.447158
| 0
| 6.552842
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 398
|
COc1ccc(-c2nn(CC3CCNCC3)c3ncnc(N)c23)cc1C
| 5,500
| -3.740363
| 0
| 5.259637
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 399
|
COC(=O)Nc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1
| 4,600
| -3.662758
| 0
| 5.337242
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 400
|
Nc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1
| 10,000
| -4
| 0
| 5
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 401
|
C(=C\n1ncc2c(NCCc3ccccc3)ncnc21)\c1ccccc1
| 9,750
| -3.989005
| 0
| 5.010995
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 402
|
ClC(Cn1ncc2c(NCc3ccccc3Br)ncnc21)c1ccc(Br)cc1
| 1,343
| -3.128076
| 1
| 5.871924
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 403
|
Fc1ccc(CNc2ncnc3c2cnn3CC(Cl)c2ccc(Br)cc2)cc1F
| 2,710
| -3.432969
| 1
| 5.567031
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 404
|
Clc1ccccc1CNc1ncnc2c1cnn2CC(Cl)c1ccc(Br)cc1
| 3.5
| -0.544068
| 1
| 8.455932
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 405
|
ClC(Cn1ncc2c(Nc3ccccc3)ncnc21)c1ccc(Br)cc1
| 610
| -2.78533
| 0
| 6.21467
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 406
|
Fc1cccc(CNc2ncnc3c2cnn3CC(Cl)c2ccc(Br)cc2)c1
| 45.5
| -1.658011
| 1
| 7.341989
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 407
|
CCCCNc1nc(SCC)nc2c1cnn2CC(Cl)c1ccccc1
| 320
| -2.50515
| 1
| 6.49485
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 408
|
CSc1nc(Nc2cccc(O)c2)c2cnn(CC(Cl)c3ccccc3)c2n1
| 150
| -2.176091
| 0
| 6.823909
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 411
|
CC(C)Sc1nc(Nc2cccc(O)c2)c2cnn(CC(Cl)c3ccccc3)c2n1
| 120
| -2.079181
| 0
| 6.920819
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 412
|
Oc1cccc(Nc2nc(SC3CCCC3)nc3c2cnn3CC(Cl)c2ccccc2)c1
| 150
| -2.176091
| 0
| 6.823909
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 413
|
ClC(Cn1ncc2c(Nc3cccc(Br)c3)nc(SCCN3CCOCC3)nc21)c1ccccc1
| 120
| -2.079181
| 0
| 6.920819
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 414
|
O=C(CCCCCC(=O)N1CCC[C@@H]1c1ccco1)Nc1cccc(Nc2nccc(Nc3cc(C4CC4)[nH]n3)n2)c1
| 730
| -2.863323
| 0
| 6.136677
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 416
|
C[C@@H](NC(=O)CCCCCC(=O)Nc1cccc(Nc2nccc(Nc3cc(C4CC4)[nH]n3)n2)c1)c1ccco1
| 1,200
| -3.079181
| 0
| 5.920819
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 417
|
Clc1ccccc1-c1ccc2cc(Nc3ncccn3)ncc2c1
| 139
| -2.143015
| 1
| 6.856985
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 419
|
Clc1ccccc1-c1ccc2cc(Nc3ccccn3)ncc2c1
| 7
| -0.845098
| 1
| 8.154902
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 420
|
CNc1cc2ccc(-c3cc(F)ccc3Cl)cc2cn1
| 416
| -2.619093
| 0
| 6.380907
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 422
|
COc1ccc(Cl)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
| 2
| -0.30103
| 1
| 8.69897
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 423
|
Cc1ccc(F)cc1-c1ccc2cc(N)ncc2c1
| 440
| -2.643453
| 0
| 6.356547
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 424
|
Cc1ccc(F)cc1-c1ccc2cc(NC(=O)C3CCCC3)ncc2c1
| 12
| -1.079181
| 1
| 7.920819
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 426
|
Cc1ccc(F)cc1-c1ccc2cc(NC(=O)C3CCCCC3)ncc2c1
| 39
| -1.591065
| 1
| 7.408935
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 427
|
Cc1ccc(F)cc1-c1ccc2cc(NC(=O)c3ccccc3)ncc2c1
| 41
| -1.612784
| 1
| 7.387216
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 428
|
Cc1ccc(F)cc1-c1ccc2cc(NC(=O)c3ccc(F)cc3)ncc2c1
| 26
| -1.414973
| 1
| 7.585027
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 429
|
Cc1ccc(F)cc1-c1ccc2cc(NC(=O)C3(F)CC3)ncc2c1
| 15
| -1.176091
| 1
| 7.823909
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 430
|
Cc1ccc(F)cc1-c1ccc2cc(NC(=O)C3(C)CC3)ncc2c1
| 50
| -1.69897
| 1
| 7.30103
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 431
|
Nc1ccc(-c2ccc3cc(NC(=O)C4CC4)ncc3c2)cn1
| 1
| -0
| 1
| 9
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 434
|
N#Cc1ncc(F)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
| 0.9
| 0.045757
| 1
| 9.045757
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 436
|
Cc1c(Cl)cccc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
| 1
| -0
| 1
| 9
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 437
|
Cc1cc(F)ccc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
| 0.3
| 0.522879
| 1
| 9.522879
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 438
|
Cc1cc(Cl)ccc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
| 1
| -0
| 1
| 9
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 439
|
COc1ccc(F)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
| 0.6
| 0.221849
| 1
| 9.221849
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 440
|
CC(C)Oc1ccc(F)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
| 0.4
| 0.39794
| 0
| 9.39794
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 441
|
Cc1ccncc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
| 0.03
| 1.522879
| 1
| 10.522879
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 442
|
Cn1cc(-c2ccc3cc(NC(=O)C4CC4)ncc3c2)cn1
| 3
| -0.477121
| 1
| 8.522879
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 443
|
Cc1n[nH]c(C)c1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
| 3
| -0.477121
| 0
| 8.522879
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 444
|
O=C(Nc1cc2ccc(-c3cc(O)ccc3Cl)cc2cn1)C1CC1
| 0.04
| 1.39794
| 1
| 10.39794
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 445
|
Cc1cc(F)c(F)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
| 0.5
| 0.30103
| 1
| 9.30103
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 446
|
Cc1ccc(F)cc1-c1ccc2cc(/N=C3/NC(C)(C)CO3)ncc2c1
| 213
| -2.32838
| 0
| 6.67162
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 447
|
O=C(Nc1cc2ccc(N3CCCC3)cc2cn1)C1CC1
| 17
| -1.230449
| 1
| 7.769551
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 448
|
O=C(Nc1cc2ccc(C3CCCCC3)cc2cn1)C1CC1
| 2
| -0.30103
| 1
| 8.69897
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 449
|
Cc1ccc(F)cc1-c1ccc2cc(NC(=O)C3CCN(C)CC3)ncc2c1
| 1
| -0
| 1
| 9
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 453
|
Cc1ccc(F)cc1-c1ccc2cc(NC(=O)c3ccncc3)ncc2c1
| 7
| -0.845098
| 1
| 8.154902
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 454
|
Cc1ccc(F)cc1-c1ccc2cc(NC(=O)c3ccccc3F)ncc2c1
| 86
| -1.934498
| 1
| 7.065502
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 455
|
Cc1cccnc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
| 0.1
| 1
| 1
| 10
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 457
|
O=C(Nc1cc2ccc(N3CCNCC3)cc2cn1)C1CC1
| 238
| -2.376577
| 1
| 6.623423
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 461
|
Cn1c(-c2ccc3cc(NC(=O)C4CC4)ncc3c2)cccc1=O
| 16
| -1.20412
| 1
| 7.79588
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 462
|
CC(=O)Nc1cc2ccc(-c3cc(F)ccc3C)cc2cn1
| 0.3
| 0.522879
| 0
| 9.522879
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 463
|
Cc1ccc(F)cc1-c1ccc2cc(NC(=O)CC(F)(F)F)ncc2c1
| 3
| -0.477121
| 1
| 8.522879
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 464
|
COCC(=O)Nc1cc2ccc(-c3cc(F)ccc3C)cc2cn1
| 0.3
| 0.522879
| 0
| 9.522879
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 466
|
COc1cccc(C#N)c1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
| 3
| -0.477121
| 1
| 8.522879
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 468
|
O=C(Nc1cc2ccc(-c3ccccn3)cc2cn1)C1CC1
| 2
| -0.30103
| 1
| 8.69897
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 469
|
Cc1ccc(F)cc1-c1ccc2cc(NC(=O)CN(C)C)ncc2c1
| 1
| -0
| 1
| 9
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 470
|
CCn1nccc1C(=O)Nc1cc2ccc(-c3cc(F)ccc3C)cc2cn1
| 34.2
| -1.534026
| 0
| 7.465974
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 471
|
Cc1ccc(F)cc1-c1ccc2cc(NC(=O)c3cccc(F)c3)ncc2c1
| 58
| -1.763428
| 0
| 7.236572
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 472
|
COc1ccccc1C(=O)Nc1cc2ccc(-c3cc(F)ccc3C)cc2cn1
| 132
| -2.120574
| 0
| 6.879426
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 473
|
COc1cccc(C(=O)Nc2cc3ccc(-c4cc(F)ccc4C)cc3cn2)c1
| 360
| -2.556303
| 0
| 6.443697
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 474
|
O=C(Nc1cc2ccc(-c3cccc4[nH]ccc34)cc2cn1)C1CC1
| 0.3
| 0.522879
| 1
| 9.522879
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 475
|
N#Cc1cc(F)c(F)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
| 0.07
| 1.154902
| 1
| 10.154902
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 476
|
Cc1ccc(F)cc1-c1ccc2cc(NC(=O)C(C)C)ncc2c1
| 9
| -0.954243
| 1
| 8.045757
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 479
|
O=C(Nc1cc2ccc(-c3cncnc3)cc2cn1)C1CC1
| 4
| -0.60206
| 1
| 8.39794
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 480
|
Cc1cc(C)c(-c2ccc3cc(NC(=O)C4CC4)ncc3c2)cn1
| 0.7
| 0.154902
| 1
| 9.154902
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 481
|
O=C(Nc1cc2ccc(-c3cc[nH]n3)cc2cn1)C1CC1
| 0.5
| 0.30103
| 1
| 9.30103
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 483
|
Cc1ncc(F)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
| 0.7
| 0.154902
| 1
| 9.154902
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 484
|
Cn1ccc(=O)c(-c2ccc3cc(NC(=O)C4CC4)ncc3c2)c1
| 42
| -1.623249
| 1
| 7.376751
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 485
|
Cc1ccc(F)cc1-c1ccc2cc(NC(=O)C(F)(F)F)ncc2c1
| 33
| -1.518514
| 1
| 7.481486
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 486
|
N#Cc1ccc(F)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
| 0.2
| 0.69897
| 1
| 9.69897
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 487
|
N#Cc1ccc(Cl)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
| 0.9
| 0.045757
| 1
| 9.045757
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 488
|
N#Cc1cc(F)ccc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
| 0.06
| 1.221849
| 1
| 10.221849
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 489
|
Cc1ccc(F)cc1-c1ccc2cc(NC(=O)C(F)F)ncc2c1
| 1
| -0
| 1
| 9
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 490
|
Cc1ccc(F)cc1-c1ccc2cc(NS(C)(=O)=O)ncc2c1
| 27
| -1.431364
| 0
| 7.568636
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 491
|
Cc1ccc(F)cc1-c1ccc2cc(NS(=O)(=O)C3CC3)ncc2c1
| 42
| -1.623249
| 0
| 7.376751
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 492
|
CNC(=O)Nc1cc2ccc(-c3cc(F)ccc3C)cc2cn1
| 0.1
| 1
| 0
| 10
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 493
|
O=C(Nc1cc2ccc(Nc3ccccc3)cc2cn1)C1CC1
| 1
| -0
| 1
| 9
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 494
|
Cc1ccc(C(F)(F)F)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
| 20
| -1.30103
| 0
| 7.69897
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 497
|
Cc1ccc(N(C)C)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
| 1
| -0
| 1
| 9
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 498
|
Cc1cnccc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
| 2
| -0.30103
| 1
| 8.69897
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 499
|
Cc1ccc(F)cc1-c1ccc2cc(NC(=O)N(C)C)ncc2c1
| 3
| -0.477121
| 1
| 8.522879
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 500
|
Cc1ccnc(C)c1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
| 0.3
| 0.522879
| 1
| 9.522879
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 501
|
Cc1ncnc(C)c1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
| 2
| -0.30103
| 1
| 8.69897
| null |
CHEMBL1862
|
CHEMBL1862_Ki
| 502
|
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