Datasets:
SaeedLab
/
ChEMBL

Dataset card Data Studio Files
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 Community
1
target_chembl_id
stringlengths
9
13
molecule_chembl_id
stringlengths
7
13
canonical_smiles
stringlengths
1
331
sequence
stringlengths
93
7.1k
uniprot_id
stringlengths
6
10
standard_value
float64
0
561k
active
int64
1
1
heavy_atoms
int64
1
100
split
stringclasses
1 value
__index_level_0__
int64
0
894k
CHEMBL1163111
CHEMBL4080771
CCCC(=O)N(CCO)Cc1coc2cccc(OCC3CCCCC3)c2c1=O
MRRMLLHLSVLTLSCVWATAMEIPMSTVVKETLTQLSAHRALLTSNETMRLPVPTHKNHQLCIGEIFQGLDILKNQTVRGGTVEMLFQNLSLIKKYIDRQKEKCGEERRRTRQFLDYLQEFLGVMSTEWAMEG
P04401
25,300
1
29
train
8,078
CHEMBL1163111
CHEMBL4087016
COc1ccc(NC(=O)N(CCO)Cc2coc3cccc(OCC4CCCCC4)c3c2=O)cc1
MRRMLLHLSVLTLSCVWATAMEIPMSTVVKETLTQLSAHRALLTSNETMRLPVPTHKNHQLCIGEIFQGLDILKNQTVRGGTVEMLFQNLSLIKKYIDRQKEKCGEERRRTRQFLDYLQEFLGVMSTEWAMEG
P04401
18,000
1
35
train
8,079
CHEMBL1163111
CHEMBL4095649
CCOC(=O)N(CCO)Cc1coc2cccc(OCC3CCCCC3)c2c1=O
MRRMLLHLSVLTLSCVWATAMEIPMSTVVKETLTQLSAHRALLTSNETMRLPVPTHKNHQLCIGEIFQGLDILKNQTVRGGTVEMLFQNLSLIKKYIDRQKEKCGEERRRTRQFLDYLQEFLGVMSTEWAMEG
P04401
20,200
1
29
train
8,080
CHEMBL1163111
CHEMBL4098812
O=C(Cc1ccccc1)N(CCO)Cc1coc2cccc(OCC3CCCCC3)c2c1=O
MRRMLLHLSVLTLSCVWATAMEIPMSTVVKETLTQLSAHRALLTSNETMRLPVPTHKNHQLCIGEIFQGLDILKNQTVRGGTVEMLFQNLSLIKKYIDRQKEKCGEERRRTRQFLDYLQEFLGVMSTEWAMEG
P04401
10,000
1
33
train
8,081
CHEMBL1163111
CHEMBL4102997
O=C(Nc1ccccc1)N(CCO)Cc1coc2cccc(OCC3CCCCC3)c2c1=O
MRRMLLHLSVLTLSCVWATAMEIPMSTVVKETLTQLSAHRALLTSNETMRLPVPTHKNHQLCIGEIFQGLDILKNQTVRGGTVEMLFQNLSLIKKYIDRQKEKCGEERRRTRQFLDYLQEFLGVMSTEWAMEG
P04401
17,000
1
33
train
8,082
CHEMBL1163111
CHEMBL4159295
Cc1oc2cccc(CC3CCCCC3)c2c(=O)c1OCCCO
MRRMLLHLSVLTLSCVWATAMEIPMSTVVKETLTQLSAHRALLTSNETMRLPVPTHKNHQLCIGEIFQGLDILKNQTVRGGTVEMLFQNLSLIKKYIDRQKEKCGEERRRTRQFLDYLQEFLGVMSTEWAMEG
P04401
7,500
1
24
train
8,083
CHEMBL1163111
CHEMBL4159659
O=C1c2c(cccc2OCCc2ccccc2)CC1Cc1cccc(O)c1
MRRMLLHLSVLTLSCVWATAMEIPMSTVVKETLTQLSAHRALLTSNETMRLPVPTHKNHQLCIGEIFQGLDILKNQTVRGGTVEMLFQNLSLIKKYIDRQKEKCGEERRRTRQFLDYLQEFLGVMSTEWAMEG
P04401
28,000
1
27
train
8,084
CHEMBL1163111
CHEMBL4159732
O=c1c(O)coc2cccc(CC3CCCCC3)c12
MRRMLLHLSVLTLSCVWATAMEIPMSTVVKETLTQLSAHRALLTSNETMRLPVPTHKNHQLCIGEIFQGLDILKNQTVRGGTVEMLFQNLSLIKKYIDRQKEKCGEERRRTRQFLDYLQEFLGVMSTEWAMEG
P04401
16,000
1
19
train
8,085
CHEMBL1163111
CHEMBL4159783
COC(=O)c1ccc(COc2coc3cccc(CC4CCCCC4)c3c2=O)cc1
MRRMLLHLSVLTLSCVWATAMEIPMSTVVKETLTQLSAHRALLTSNETMRLPVPTHKNHQLCIGEIFQGLDILKNQTVRGGTVEMLFQNLSLIKKYIDRQKEKCGEERRRTRQFLDYLQEFLGVMSTEWAMEG
P04401
16,000
1
30
train
8,086
CHEMBL1163111
CHEMBL4161645
O=c1c(OCc2ccc(CO)cc2)coc2cccc(CC3CCCCC3)c12
MRRMLLHLSVLTLSCVWATAMEIPMSTVVKETLTQLSAHRALLTSNETMRLPVPTHKNHQLCIGEIFQGLDILKNQTVRGGTVEMLFQNLSLIKKYIDRQKEKCGEERRRTRQFLDYLQEFLGVMSTEWAMEG
P04401
11,000
1
28
train
8,087
CHEMBL1163111
CHEMBL4163101
O=c1c(O)coc2ccc(CC3CCCCC3)cc12
MRRMLLHLSVLTLSCVWATAMEIPMSTVVKETLTQLSAHRALLTSNETMRLPVPTHKNHQLCIGEIFQGLDILKNQTVRGGTVEMLFQNLSLIKKYIDRQKEKCGEERRRTRQFLDYLQEFLGVMSTEWAMEG
P04401
29,000
1
19
train
8,088
CHEMBL1163111
CHEMBL4163488
COCOc1ccc(CC2Cc3cccc(OCC4CCCCC4)c3C2=O)cc1
MRRMLLHLSVLTLSCVWATAMEIPMSTVVKETLTQLSAHRALLTSNETMRLPVPTHKNHQLCIGEIFQGLDILKNQTVRGGTVEMLFQNLSLIKKYIDRQKEKCGEERRRTRQFLDYLQEFLGVMSTEWAMEG
P04401
17,000
1
29
train
8,089
CHEMBL1163111
CHEMBL4163567
O=c1c(OCc2ccccc2)coc2cccc(CC3CCCCC3)c12
MRRMLLHLSVLTLSCVWATAMEIPMSTVVKETLTQLSAHRALLTSNETMRLPVPTHKNHQLCIGEIFQGLDILKNQTVRGGTVEMLFQNLSLIKKYIDRQKEKCGEERRRTRQFLDYLQEFLGVMSTEWAMEG
P04401
27,000
1
26
train
8,090
CHEMBL1163111
CHEMBL4165223
O=C1c2c(cccc2OCc2ccccc2)CC1Cc1ccc(O)cc1
MRRMLLHLSVLTLSCVWATAMEIPMSTVVKETLTQLSAHRALLTSNETMRLPVPTHKNHQLCIGEIFQGLDILKNQTVRGGTVEMLFQNLSLIKKYIDRQKEKCGEERRRTRQFLDYLQEFLGVMSTEWAMEG
P04401
21,000
1
26
train
8,091
CHEMBL1163111
CHEMBL4165527
O=c1c(OCCCO)coc2cccc(CC3CCCCC3)c12
MRRMLLHLSVLTLSCVWATAMEIPMSTVVKETLTQLSAHRALLTSNETMRLPVPTHKNHQLCIGEIFQGLDILKNQTVRGGTVEMLFQNLSLIKKYIDRQKEKCGEERRRTRQFLDYLQEFLGVMSTEWAMEG
P04401
10,000
1
23
train
8,092
CHEMBL1163111
CHEMBL4166115
CC(C)CCc1cccc2occ(OCCCO)c(=O)c12
MRRMLLHLSVLTLSCVWATAMEIPMSTVVKETLTQLSAHRALLTSNETMRLPVPTHKNHQLCIGEIFQGLDILKNQTVRGGTVEMLFQNLSLIKKYIDRQKEKCGEERRRTRQFLDYLQEFLGVMSTEWAMEG
P04401
14,000
1
21
train
8,093
CHEMBL1163111
CHEMBL4166938
O=C1c2c(cccc2OCC2CCCCC2)CC1Cc1ccc(Cl)cc1
MRRMLLHLSVLTLSCVWATAMEIPMSTVVKETLTQLSAHRALLTSNETMRLPVPTHKNHQLCIGEIFQGLDILKNQTVRGGTVEMLFQNLSLIKKYIDRQKEKCGEERRRTRQFLDYLQEFLGVMSTEWAMEG
P04401
20,500
1
26
train
8,094
CHEMBL1163111
CHEMBL4167032
O=c1c(OCCCO)c(C2CCCCC2)oc2cccc(CC3CCCCC3)c12
MRRMLLHLSVLTLSCVWATAMEIPMSTVVKETLTQLSAHRALLTSNETMRLPVPTHKNHQLCIGEIFQGLDILKNQTVRGGTVEMLFQNLSLIKKYIDRQKEKCGEERRRTRQFLDYLQEFLGVMSTEWAMEG
P04401
3,000
1
29
train
8,095
CHEMBL1163111
CHEMBL4168121
O=c1c(OCc2ccc([N+](=O)[O-])cc2)coc2cccc(CC3CCCCC3)c12
MRRMLLHLSVLTLSCVWATAMEIPMSTVVKETLTQLSAHRALLTSNETMRLPVPTHKNHQLCIGEIFQGLDILKNQTVRGGTVEMLFQNLSLIKKYIDRQKEKCGEERRRTRQFLDYLQEFLGVMSTEWAMEG
P04401
13,000
1
29
train
8,096
CHEMBL1163111
CHEMBL4168965
CCCc1oc2cccc(CC3CCCCC3)c2c(=O)c1OCCCO
MRRMLLHLSVLTLSCVWATAMEIPMSTVVKETLTQLSAHRALLTSNETMRLPVPTHKNHQLCIGEIFQGLDILKNQTVRGGTVEMLFQNLSLIKKYIDRQKEKCGEERRRTRQFLDYLQEFLGVMSTEWAMEG
P04401
14,000
1
26
train
8,097
CHEMBL1163111
CHEMBL4169568
CC(C)CCc1ccc2occ(O)c(=O)c2c1
MRRMLLHLSVLTLSCVWATAMEIPMSTVVKETLTQLSAHRALLTSNETMRLPVPTHKNHQLCIGEIFQGLDILKNQTVRGGTVEMLFQNLSLIKKYIDRQKEKCGEERRRTRQFLDYLQEFLGVMSTEWAMEG
P04401
20,000
1
17
train
8,098
CHEMBL1163111
CHEMBL4169713
O=C1c2c(cccc2OCC2CCCCC2)CC1Cc1cccc(O)c1
MRRMLLHLSVLTLSCVWATAMEIPMSTVVKETLTQLSAHRALLTSNETMRLPVPTHKNHQLCIGEIFQGLDILKNQTVRGGTVEMLFQNLSLIKKYIDRQKEKCGEERRRTRQFLDYLQEFLGVMSTEWAMEG
P04401
6,000
1
26
train
8,099
CHEMBL1163111
CHEMBL4169972
O=C1c2c(cccc2OCCc2ccccc2)CC1Cc1ccc(O)cc1
MRRMLLHLSVLTLSCVWATAMEIPMSTVVKETLTQLSAHRALLTSNETMRLPVPTHKNHQLCIGEIFQGLDILKNQTVRGGTVEMLFQNLSLIKKYIDRQKEKCGEERRRTRQFLDYLQEFLGVMSTEWAMEG
P04401
26,000
1
27
train
8,100
CHEMBL1163111
CHEMBL4170425
O=C(O)c1ccc(COc2coc3cccc(CC4CCCCC4)c3c2=O)cc1
MRRMLLHLSVLTLSCVWATAMEIPMSTVVKETLTQLSAHRALLTSNETMRLPVPTHKNHQLCIGEIFQGLDILKNQTVRGGTVEMLFQNLSLIKKYIDRQKEKCGEERRRTRQFLDYLQEFLGVMSTEWAMEG
P04401
17,000
1
29
train
8,101
CHEMBL1163111
CHEMBL4171016
CC(C)CCc1cccc2occ(O)c(=O)c12
MRRMLLHLSVLTLSCVWATAMEIPMSTVVKETLTQLSAHRALLTSNETMRLPVPTHKNHQLCIGEIFQGLDILKNQTVRGGTVEMLFQNLSLIKKYIDRQKEKCGEERRRTRQFLDYLQEFLGVMSTEWAMEG
P04401
16,000
1
17
train
8,102
CHEMBL1163111
CHEMBL4171464
O=c1c(OCc2ccncc2)coc2cccc(CC3CCCCC3)c12
MRRMLLHLSVLTLSCVWATAMEIPMSTVVKETLTQLSAHRALLTSNETMRLPVPTHKNHQLCIGEIFQGLDILKNQTVRGGTVEMLFQNLSLIKKYIDRQKEKCGEERRRTRQFLDYLQEFLGVMSTEWAMEG
P04401
24,000
1
26
train
8,103
CHEMBL1163111
CHEMBL4173123
O=C1c2c(cccc2OCCC2CCCCC2)CC1Cc1ccc(O)cc1
MRRMLLHLSVLTLSCVWATAMEIPMSTVVKETLTQLSAHRALLTSNETMRLPVPTHKNHQLCIGEIFQGLDILKNQTVRGGTVEMLFQNLSLIKKYIDRQKEKCGEERRRTRQFLDYLQEFLGVMSTEWAMEG
P04401
18,000
1
27
train
8,104
CHEMBL1163111
CHEMBL4173448
O=c1c(OCCO)coc2cccc(CC3CCCCC3)c12
MRRMLLHLSVLTLSCVWATAMEIPMSTVVKETLTQLSAHRALLTSNETMRLPVPTHKNHQLCIGEIFQGLDILKNQTVRGGTVEMLFQNLSLIKKYIDRQKEKCGEERRRTRQFLDYLQEFLGVMSTEWAMEG
P04401
17,000
1
22
train
8,105
CHEMBL1163111
CHEMBL4174194
Cc1ccc(CC2Cc3cccc(OCC4CCCCC4)c3C2=O)cc1
MRRMLLHLSVLTLSCVWATAMEIPMSTVVKETLTQLSAHRALLTSNETMRLPVPTHKNHQLCIGEIFQGLDILKNQTVRGGTVEMLFQNLSLIKKYIDRQKEKCGEERRRTRQFLDYLQEFLGVMSTEWAMEG
P04401
24,500
1
26
train
8,106
CHEMBL1163111
CHEMBL4174426
CC(C)c1oc2cccc(CC3CCCCC3)c2c(=O)c1OCCCO
MRRMLLHLSVLTLSCVWATAMEIPMSTVVKETLTQLSAHRALLTSNETMRLPVPTHKNHQLCIGEIFQGLDILKNQTVRGGTVEMLFQNLSLIKKYIDRQKEKCGEERRRTRQFLDYLQEFLGVMSTEWAMEG
P04401
5,500
1
26
train
8,107
CHEMBL1163111
CHEMBL4174902
COc1ccc(COc2coc3cccc(CC4CCCCC4)c3c2=O)cc1
MRRMLLHLSVLTLSCVWATAMEIPMSTVVKETLTQLSAHRALLTSNETMRLPVPTHKNHQLCIGEIFQGLDILKNQTVRGGTVEMLFQNLSLIKKYIDRQKEKCGEERRRTRQFLDYLQEFLGVMSTEWAMEG
P04401
20,000
1
28
train
8,108
CHEMBL1163111
CHEMBL4176740
CC(C)CCc1cccc2occ(OCCO)c(=O)c12
MRRMLLHLSVLTLSCVWATAMEIPMSTVVKETLTQLSAHRALLTSNETMRLPVPTHKNHQLCIGEIFQGLDILKNQTVRGGTVEMLFQNLSLIKKYIDRQKEKCGEERRRTRQFLDYLQEFLGVMSTEWAMEG
P04401
25,000
1
20
train
8,109
CHEMBL1163111
CHEMBL4176918
O=C1c2c(cccc2OCC2CCCCC2)CC1Cc1ccc(O)cc1
MRRMLLHLSVLTLSCVWATAMEIPMSTVVKETLTQLSAHRALLTSNETMRLPVPTHKNHQLCIGEIFQGLDILKNQTVRGGTVEMLFQNLSLIKKYIDRQKEKCGEERRRTRQFLDYLQEFLGVMSTEWAMEG
P04401
4,000
1
26
train
8,110
CHEMBL1163111
CHEMBL486626
O=c1c(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)coc2cc(O)cc(O)c12
MRRMLLHLSVLTLSCVWATAMEIPMSTVVKETLTQLSAHRALLTSNETMRLPVPTHKNHQLCIGEIFQGLDILKNQTVRGGTVEMLFQNLSLIKKYIDRQKEKCGEERRRTRQFLDYLQEFLGVMSTEWAMEG
P04401
10,600
1
31
train
8,111
CHEMBL1163116
CHEMBL1163792
Cc1cc(Cc2cccc(C(Cc3cccc(CC(C)(C)C(C)C)c3)CC(C)C(C)(C)C)c2)ccc1C(C)C
ACPKGASYEAGIVCRITKPALLVLNQETAKVVQTAFQRAGYPDVSGERAVMLLGRVKYGLHNLQISHLSIASSQVELVDAKTIDVAIQNVSVVFKGTLNYSYTSAWGLGINQSVDFEIDSAIDLQINTELTCDAGSVRTNAPDCYLAFHKLLLHLQGEREPGWLKQLFTNFISFTLKLILKRQVCNEINTISNIMADFVQTRAASILSDGDIGVDISVTGAPVITATYLESHHKGHFTHKNVSEAFPLRAFPPGLLGDSRMLYFWFSDQVLNSLARAAFQEGRLVLSLTGDEFKKVLETQGFDTNQEIFQELSRGLPTGQAQVAVHCLKVPKISCQNRGVVVSSSVAVTFRFPRPDGREAVAYRFEEDIITTVQASYSQKKLFLHLLDFQCVPASGRAGSSANLSVALRTEAKAVSNLTESRSESLQSSLRSLIATVGIPEVMSRLEVAFTALMNSKGLDLFEIINPEIITLDGCLLLQMDFGFPKHLLVDFLQSLS
P22687
200
1
39
train
8,132
CHEMBL1163116
CHEMBL1165038
OC(CN(Cc1cccc(OC(F)(F)F)c1)c1ccccc1Oc1ccccc1)c1ccc(C(F)(F)F)cc1
ACPKGASYEAGIVCRITKPALLVLNQETAKVVQTAFQRAGYPDVSGERAVMLLGRVKYGLHNLQISHLSIASSQVELVDAKTIDVAIQNVSVVFKGTLNYSYTSAWGLGINQSVDFEIDSAIDLQINTELTCDAGSVRTNAPDCYLAFHKLLLHLQGEREPGWLKQLFTNFISFTLKLILKRQVCNEINTISNIMADFVQTRAASILSDGDIGVDISVTGAPVITATYLESHHKGHFTHKNVSEAFPLRAFPPGLLGDSRMLYFWFSDQVLNSLARAAFQEGRLVLSLTGDEFKKVLETQGFDTNQEIFQELSRGLPTGQAQVAVHCLKVPKISCQNRGVVVSSSVAVTFRFPRPDGREAVAYRFEEDIITTVQASYSQKKLFLHLLDFQCVPASGRAGSSANLSVALRTEAKAVSNLTESRSESLQSSLRSLIATVGIPEVMSRLEVAFTALMNSKGLDLFEIINPEIITLDGCLLLQMDFGFPKHLLVDFLQSLS
P22687
18,000
1
39
train
8,133
CHEMBL1163116
CHEMBL1165143
CCN(CC)c1ccc(Nc2ccc(CC(=O)c3ccccc3)cc2)cc1.Cl
ACPKGASYEAGIVCRITKPALLVLNQETAKVVQTAFQRAGYPDVSGERAVMLLGRVKYGLHNLQISHLSIASSQVELVDAKTIDVAIQNVSVVFKGTLNYSYTSAWGLGINQSVDFEIDSAIDLQINTELTCDAGSVRTNAPDCYLAFHKLLLHLQGEREPGWLKQLFTNFISFTLKLILKRQVCNEINTISNIMADFVQTRAASILSDGDIGVDISVTGAPVITATYLESHHKGHFTHKNVSEAFPLRAFPPGLLGDSRMLYFWFSDQVLNSLARAAFQEGRLVLSLTGDEFKKVLETQGFDTNQEIFQELSRGLPTGQAQVAVHCLKVPKISCQNRGVVVSSSVAVTFRFPRPDGREAVAYRFEEDIITTVQASYSQKKLFLHLLDFQCVPASGRAGSSANLSVALRTEAKAVSNLTESRSESLQSSLRSLIATVGIPEVMSRLEVAFTALMNSKGLDLFEIINPEIITLDGCLLLQMDFGFPKHLLVDFLQSLS
P22687
6,500
1
28
train
8,134
CHEMBL1163116
CHEMBL1165170
COc1cccc(Oc2cccc(N(Cc3cccc(OCC(O)C(F)(F)F)c3)CC(O)C(F)(F)F)c2)c1
ACPKGASYEAGIVCRITKPALLVLNQETAKVVQTAFQRAGYPDVSGERAVMLLGRVKYGLHNLQISHLSIASSQVELVDAKTIDVAIQNVSVVFKGTLNYSYTSAWGLGINQSVDFEIDSAIDLQINTELTCDAGSVRTNAPDCYLAFHKLLLHLQGEREPGWLKQLFTNFISFTLKLILKRQVCNEINTISNIMADFVQTRAASILSDGDIGVDISVTGAPVITATYLESHHKGHFTHKNVSEAFPLRAFPPGLLGDSRMLYFWFSDQVLNSLARAAFQEGRLVLSLTGDEFKKVLETQGFDTNQEIFQELSRGLPTGQAQVAVHCLKVPKISCQNRGVVVSSSVAVTFRFPRPDGREAVAYRFEEDIITTVQASYSQKKLFLHLLDFQCVPASGRAGSSANLSVALRTEAKAVSNLTESRSESLQSSLRSLIATVGIPEVMSRLEVAFTALMNSKGLDLFEIINPEIITLDGCLLLQMDFGFPKHLLVDFLQSLS
P22687
1,300
1
38
train
8,135
CHEMBL1163116
CHEMBL1165457
O=S(=O)(Nc1ccc(CSc2ccc(Cl)cc2)cc1)c1ccccc1
ACPKGASYEAGIVCRITKPALLVLNQETAKVVQTAFQRAGYPDVSGERAVMLLGRVKYGLHNLQISHLSIASSQVELVDAKTIDVAIQNVSVVFKGTLNYSYTSAWGLGINQSVDFEIDSAIDLQINTELTCDAGSVRTNAPDCYLAFHKLLLHLQGEREPGWLKQLFTNFISFTLKLILKRQVCNEINTISNIMADFVQTRAASILSDGDIGVDISVTGAPVITATYLESHHKGHFTHKNVSEAFPLRAFPPGLLGDSRMLYFWFSDQVLNSLARAAFQEGRLVLSLTGDEFKKVLETQGFDTNQEIFQELSRGLPTGQAQVAVHCLKVPKISCQNRGVVVSSSVAVTFRFPRPDGREAVAYRFEEDIITTVQASYSQKKLFLHLLDFQCVPASGRAGSSANLSVALRTEAKAVSNLTESRSESLQSSLRSLIATVGIPEVMSRLEVAFTALMNSKGLDLFEIINPEIITLDGCLLLQMDFGFPKHLLVDFLQSLS
P22687
1,900
1
25
train
8,136
CHEMBL1163116
CHEMBL1165656
CCCC(O)CN(Cc1cccc(OC(F)(F)F)c1)c1ccccc1Oc1ccccc1
ACPKGASYEAGIVCRITKPALLVLNQETAKVVQTAFQRAGYPDVSGERAVMLLGRVKYGLHNLQISHLSIASSQVELVDAKTIDVAIQNVSVVFKGTLNYSYTSAWGLGINQSVDFEIDSAIDLQINTELTCDAGSVRTNAPDCYLAFHKLLLHLQGEREPGWLKQLFTNFISFTLKLILKRQVCNEINTISNIMADFVQTRAASILSDGDIGVDISVTGAPVITATYLESHHKGHFTHKNVSEAFPLRAFPPGLLGDSRMLYFWFSDQVLNSLARAAFQEGRLVLSLTGDEFKKVLETQGFDTNQEIFQELSRGLPTGQAQVAVHCLKVPKISCQNRGVVVSSSVAVTFRFPRPDGREAVAYRFEEDIITTVQASYSQKKLFLHLLDFQCVPASGRAGSSANLSVALRTEAKAVSNLTESRSESLQSSLRSLIATVGIPEVMSRLEVAFTALMNSKGLDLFEIINPEIITLDGCLLLQMDFGFPKHLLVDFLQSLS
P22687
3,600
1
32
train
8,137
CHEMBL1163116
CHEMBL1165813
CCCCCCCCOC(=O)c1ccc2c(c1)Nc1cc3ccccc3cc1N2
ACPKGASYEAGIVCRITKPALLVLNQETAKVVQTAFQRAGYPDVSGERAVMLLGRVKYGLHNLQISHLSIASSQVELVDAKTIDVAIQNVSVVFKGTLNYSYTSAWGLGINQSVDFEIDSAIDLQINTELTCDAGSVRTNAPDCYLAFHKLLLHLQGEREPGWLKQLFTNFISFTLKLILKRQVCNEINTISNIMADFVQTRAASILSDGDIGVDISVTGAPVITATYLESHHKGHFTHKNVSEAFPLRAFPPGLLGDSRMLYFWFSDQVLNSLARAAFQEGRLVLSLTGDEFKKVLETQGFDTNQEIFQELSRGLPTGQAQVAVHCLKVPKISCQNRGVVVSSSVAVTFRFPRPDGREAVAYRFEEDIITTVQASYSQKKLFLHLLDFQCVPASGRAGSSANLSVALRTEAKAVSNLTESRSESLQSSLRSLIATVGIPEVMSRLEVAFTALMNSKGLDLFEIINPEIITLDGCLLLQMDFGFPKHLLVDFLQSLS
P22687
60,300
1
29
train
8,138
CHEMBL1163116
CHEMBL125346
CC(C)(O)c1cccc(CN(CC(O)C(F)(F)F)c2cccc(Oc3ccccc3)c2)c1
ACPKGASYEAGIVCRITKPALLVLNQETAKVVQTAFQRAGYPDVSGERAVMLLGRVKYGLHNLQISHLSIASSQVELVDAKTIDVAIQNVSVVFKGTLNYSYTSAWGLGINQSVDFEIDSAIDLQINTELTCDAGSVRTNAPDCYLAFHKLLLHLQGEREPGWLKQLFTNFISFTLKLILKRQVCNEINTISNIMADFVQTRAASILSDGDIGVDISVTGAPVITATYLESHHKGHFTHKNVSEAFPLRAFPPGLLGDSRMLYFWFSDQVLNSLARAAFQEGRLVLSLTGDEFKKVLETQGFDTNQEIFQELSRGLPTGQAQVAVHCLKVPKISCQNRGVVVSSSVAVTFRFPRPDGREAVAYRFEEDIITTVQASYSQKKLFLHLLDFQCVPASGRAGSSANLSVALRTEAKAVSNLTESRSESLQSSLRSLIATVGIPEVMSRLEVAFTALMNSKGLDLFEIINPEIITLDGCLLLQMDFGFPKHLLVDFLQSLS
P22687
7,800
1
32
train
8,139
CHEMBL1163116
CHEMBL125473
OC(CN(Cc1cccc(C(F)(F)F)c1)c1cccc(F)c1)C(F)(F)F
ACPKGASYEAGIVCRITKPALLVLNQETAKVVQTAFQRAGYPDVSGERAVMLLGRVKYGLHNLQISHLSIASSQVELVDAKTIDVAIQNVSVVFKGTLNYSYTSAWGLGINQSVDFEIDSAIDLQINTELTCDAGSVRTNAPDCYLAFHKLLLHLQGEREPGWLKQLFTNFISFTLKLILKRQVCNEINTISNIMADFVQTRAASILSDGDIGVDISVTGAPVITATYLESHHKGHFTHKNVSEAFPLRAFPPGLLGDSRMLYFWFSDQVLNSLARAAFQEGRLVLSLTGDEFKKVLETQGFDTNQEIFQELSRGLPTGQAQVAVHCLKVPKISCQNRGVVVSSSVAVTFRFPRPDGREAVAYRFEEDIITTVQASYSQKKLFLHLLDFQCVPASGRAGSSANLSVALRTEAKAVSNLTESRSESLQSSLRSLIATVGIPEVMSRLEVAFTALMNSKGLDLFEIINPEIITLDGCLLLQMDFGFPKHLLVDFLQSLS
P22687
40,000
1
26
train
8,140
CHEMBL1163116
CHEMBL125629
OC(CN(Cc1cccc(C2CCCC2)c1)c1cccc(Oc2ccccc2)c1)C(F)(F)F
ACPKGASYEAGIVCRITKPALLVLNQETAKVVQTAFQRAGYPDVSGERAVMLLGRVKYGLHNLQISHLSIASSQVELVDAKTIDVAIQNVSVVFKGTLNYSYTSAWGLGINQSVDFEIDSAIDLQINTELTCDAGSVRTNAPDCYLAFHKLLLHLQGEREPGWLKQLFTNFISFTLKLILKRQVCNEINTISNIMADFVQTRAASILSDGDIGVDISVTGAPVITATYLESHHKGHFTHKNVSEAFPLRAFPPGLLGDSRMLYFWFSDQVLNSLARAAFQEGRLVLSLTGDEFKKVLETQGFDTNQEIFQELSRGLPTGQAQVAVHCLKVPKISCQNRGVVVSSSVAVTFRFPRPDGREAVAYRFEEDIITTVQASYSQKKLFLHLLDFQCVPASGRAGSSANLSVALRTEAKAVSNLTESRSESLQSSLRSLIATVGIPEVMSRLEVAFTALMNSKGLDLFEIINPEIITLDGCLLLQMDFGFPKHLLVDFLQSLS
P22687
300
1
33
train
8,141
CHEMBL1163116
CHEMBL125791
OC(CN(Cc1cccc(OC(F)(F)F)c1)c1cccc(OC(F)(F)F)c1)C(F)(F)F
ACPKGASYEAGIVCRITKPALLVLNQETAKVVQTAFQRAGYPDVSGERAVMLLGRVKYGLHNLQISHLSIASSQVELVDAKTIDVAIQNVSVVFKGTLNYSYTSAWGLGINQSVDFEIDSAIDLQINTELTCDAGSVRTNAPDCYLAFHKLLLHLQGEREPGWLKQLFTNFISFTLKLILKRQVCNEINTISNIMADFVQTRAASILSDGDIGVDISVTGAPVITATYLESHHKGHFTHKNVSEAFPLRAFPPGLLGDSRMLYFWFSDQVLNSLARAAFQEGRLVLSLTGDEFKKVLETQGFDTNQEIFQELSRGLPTGQAQVAVHCLKVPKISCQNRGVVVSSSVAVTFRFPRPDGREAVAYRFEEDIITTVQASYSQKKLFLHLLDFQCVPASGRAGSSANLSVALRTEAKAVSNLTESRSESLQSSLRSLIATVGIPEVMSRLEVAFTALMNSKGLDLFEIINPEIITLDGCLLLQMDFGFPKHLLVDFLQSLS
P22687
1,500
1
31
train
8,142
CHEMBL1163116
CHEMBL126074
COc1cc(N(Cc2cccc(SC(F)(F)F)c2)C[C@@H](O)C(F)(F)F)cc(OC)c1OC
ACPKGASYEAGIVCRITKPALLVLNQETAKVVQTAFQRAGYPDVSGERAVMLLGRVKYGLHNLQISHLSIASSQVELVDAKTIDVAIQNVSVVFKGTLNYSYTSAWGLGINQSVDFEIDSAIDLQINTELTCDAGSVRTNAPDCYLAFHKLLLHLQGEREPGWLKQLFTNFISFTLKLILKRQVCNEINTISNIMADFVQTRAASILSDGDIGVDISVTGAPVITATYLESHHKGHFTHKNVSEAFPLRAFPPGLLGDSRMLYFWFSDQVLNSLARAAFQEGRLVLSLTGDEFKKVLETQGFDTNQEIFQELSRGLPTGQAQVAVHCLKVPKISCQNRGVVVSSSVAVTFRFPRPDGREAVAYRFEEDIITTVQASYSQKKLFLHLLDFQCVPASGRAGSSANLSVALRTEAKAVSNLTESRSESLQSSLRSLIATVGIPEVMSRLEVAFTALMNSKGLDLFEIINPEIITLDGCLLLQMDFGFPKHLLVDFLQSLS
P22687
5,000
1
32
train
8,143
CHEMBL1163116
CHEMBL126745
OC(CN(Cc1cccc(Oc2ccccc2)c1)c1cccc(F)c1)C(F)(F)F
ACPKGASYEAGIVCRITKPALLVLNQETAKVVQTAFQRAGYPDVSGERAVMLLGRVKYGLHNLQISHLSIASSQVELVDAKTIDVAIQNVSVVFKGTLNYSYTSAWGLGINQSVDFEIDSAIDLQINTELTCDAGSVRTNAPDCYLAFHKLLLHLQGEREPGWLKQLFTNFISFTLKLILKRQVCNEINTISNIMADFVQTRAASILSDGDIGVDISVTGAPVITATYLESHHKGHFTHKNVSEAFPLRAFPPGLLGDSRMLYFWFSDQVLNSLARAAFQEGRLVLSLTGDEFKKVLETQGFDTNQEIFQELSRGLPTGQAQVAVHCLKVPKISCQNRGVVVSSSVAVTFRFPRPDGREAVAYRFEEDIITTVQASYSQKKLFLHLLDFQCVPASGRAGSSANLSVALRTEAKAVSNLTESRSESLQSSLRSLIATVGIPEVMSRLEVAFTALMNSKGLDLFEIINPEIITLDGCLLLQMDFGFPKHLLVDFLQSLS
P22687
15,000
1
29
train
8,144
CHEMBL1163116
CHEMBL127130
OC(CN(Cc1cccc(Oc2cccc(C(F)(F)F)c2)c1)c1cccc(F)c1)C(F)(F)F
ACPKGASYEAGIVCRITKPALLVLNQETAKVVQTAFQRAGYPDVSGERAVMLLGRVKYGLHNLQISHLSIASSQVELVDAKTIDVAIQNVSVVFKGTLNYSYTSAWGLGINQSVDFEIDSAIDLQINTELTCDAGSVRTNAPDCYLAFHKLLLHLQGEREPGWLKQLFTNFISFTLKLILKRQVCNEINTISNIMADFVQTRAASILSDGDIGVDISVTGAPVITATYLESHHKGHFTHKNVSEAFPLRAFPPGLLGDSRMLYFWFSDQVLNSLARAAFQEGRLVLSLTGDEFKKVLETQGFDTNQEIFQELSRGLPTGQAQVAVHCLKVPKISCQNRGVVVSSSVAVTFRFPRPDGREAVAYRFEEDIITTVQASYSQKKLFLHLLDFQCVPASGRAGSSANLSVALRTEAKAVSNLTESRSESLQSSLRSLIATVGIPEVMSRLEVAFTALMNSKGLDLFEIINPEIITLDGCLLLQMDFGFPKHLLVDFLQSLS
P22687
1.2
1
33
train
8,145
CHEMBL1163116
CHEMBL127187
OC(CN(Cc1cccc(C(F)(F)F)c1)c1ccccc1)C(F)(F)F
ACPKGASYEAGIVCRITKPALLVLNQETAKVVQTAFQRAGYPDVSGERAVMLLGRVKYGLHNLQISHLSIASSQVELVDAKTIDVAIQNVSVVFKGTLNYSYTSAWGLGINQSVDFEIDSAIDLQINTELTCDAGSVRTNAPDCYLAFHKLLLHLQGEREPGWLKQLFTNFISFTLKLILKRQVCNEINTISNIMADFVQTRAASILSDGDIGVDISVTGAPVITATYLESHHKGHFTHKNVSEAFPLRAFPPGLLGDSRMLYFWFSDQVLNSLARAAFQEGRLVLSLTGDEFKKVLETQGFDTNQEIFQELSRGLPTGQAQVAVHCLKVPKISCQNRGVVVSSSVAVTFRFPRPDGREAVAYRFEEDIITTVQASYSQKKLFLHLLDFQCVPASGRAGSSANLSVALRTEAKAVSNLTESRSESLQSSLRSLIATVGIPEVMSRLEVAFTALMNSKGLDLFEIINPEIITLDGCLLLQMDFGFPKHLLVDFLQSLS
P22687
15,000
1
25
train
8,146
CHEMBL1163116
CHEMBL127319
OC(CN(Cc1ccc(OC(F)(F)F)cc1)c1cccc(Oc2ccccc2)c1)C(F)(F)F
ACPKGASYEAGIVCRITKPALLVLNQETAKVVQTAFQRAGYPDVSGERAVMLLGRVKYGLHNLQISHLSIASSQVELVDAKTIDVAIQNVSVVFKGTLNYSYTSAWGLGINQSVDFEIDSAIDLQINTELTCDAGSVRTNAPDCYLAFHKLLLHLQGEREPGWLKQLFTNFISFTLKLILKRQVCNEINTISNIMADFVQTRAASILSDGDIGVDISVTGAPVITATYLESHHKGHFTHKNVSEAFPLRAFPPGLLGDSRMLYFWFSDQVLNSLARAAFQEGRLVLSLTGDEFKKVLETQGFDTNQEIFQELSRGLPTGQAQVAVHCLKVPKISCQNRGVVVSSSVAVTFRFPRPDGREAVAYRFEEDIITTVQASYSQKKLFLHLLDFQCVPASGRAGSSANLSVALRTEAKAVSNLTESRSESLQSSLRSLIATVGIPEVMSRLEVAFTALMNSKGLDLFEIINPEIITLDGCLLLQMDFGFPKHLLVDFLQSLS
P22687
4,000
1
33
train
8,147
CHEMBL1163116
CHEMBL127477
OC(CN(Cc1cccc(C2CC2)c1)c1cccc(Oc2ccccc2)c1)C(F)(F)F
ACPKGASYEAGIVCRITKPALLVLNQETAKVVQTAFQRAGYPDVSGERAVMLLGRVKYGLHNLQISHLSIASSQVELVDAKTIDVAIQNVSVVFKGTLNYSYTSAWGLGINQSVDFEIDSAIDLQINTELTCDAGSVRTNAPDCYLAFHKLLLHLQGEREPGWLKQLFTNFISFTLKLILKRQVCNEINTISNIMADFVQTRAASILSDGDIGVDISVTGAPVITATYLESHHKGHFTHKNVSEAFPLRAFPPGLLGDSRMLYFWFSDQVLNSLARAAFQEGRLVLSLTGDEFKKVLETQGFDTNQEIFQELSRGLPTGQAQVAVHCLKVPKISCQNRGVVVSSSVAVTFRFPRPDGREAVAYRFEEDIITTVQASYSQKKLFLHLLDFQCVPASGRAGSSANLSVALRTEAKAVSNLTESRSESLQSSLRSLIATVGIPEVMSRLEVAFTALMNSKGLDLFEIINPEIITLDGCLLLQMDFGFPKHLLVDFLQSLS
P22687
1,000
1
31
train
8,148
CHEMBL1163116
CHEMBL127895
OC(CN(Cc1cccc(OC(F)(F)F)c1)c1cccc(Oc2ccccc2)c1)C(F)(F)F
ACPKGASYEAGIVCRITKPALLVLNQETAKVVQTAFQRAGYPDVSGERAVMLLGRVKYGLHNLQISHLSIASSQVELVDAKTIDVAIQNVSVVFKGTLNYSYTSAWGLGINQSVDFEIDSAIDLQINTELTCDAGSVRTNAPDCYLAFHKLLLHLQGEREPGWLKQLFTNFISFTLKLILKRQVCNEINTISNIMADFVQTRAASILSDGDIGVDISVTGAPVITATYLESHHKGHFTHKNVSEAFPLRAFPPGLLGDSRMLYFWFSDQVLNSLARAAFQEGRLVLSLTGDEFKKVLETQGFDTNQEIFQELSRGLPTGQAQVAVHCLKVPKISCQNRGVVVSSSVAVTFRFPRPDGREAVAYRFEEDIITTVQASYSQKKLFLHLLDFQCVPASGRAGSSANLSVALRTEAKAVSNLTESRSESLQSSLRSLIATVGIPEVMSRLEVAFTALMNSKGLDLFEIINPEIITLDGCLLLQMDFGFPKHLLVDFLQSLS
P22687
1,000
1
33
train
8,149
CHEMBL1163116
CHEMBL127951
OC(CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(F)c1)C(F)(F)F
ACPKGASYEAGIVCRITKPALLVLNQETAKVVQTAFQRAGYPDVSGERAVMLLGRVKYGLHNLQISHLSIASSQVELVDAKTIDVAIQNVSVVFKGTLNYSYTSAWGLGINQSVDFEIDSAIDLQINTELTCDAGSVRTNAPDCYLAFHKLLLHLQGEREPGWLKQLFTNFISFTLKLILKRQVCNEINTISNIMADFVQTRAASILSDGDIGVDISVTGAPVITATYLESHHKGHFTHKNVSEAFPLRAFPPGLLGDSRMLYFWFSDQVLNSLARAAFQEGRLVLSLTGDEFKKVLETQGFDTNQEIFQELSRGLPTGQAQVAVHCLKVPKISCQNRGVVVSSSVAVTFRFPRPDGREAVAYRFEEDIITTVQASYSQKKLFLHLLDFQCVPASGRAGSSANLSVALRTEAKAVSNLTESRSESLQSSLRSLIATVGIPEVMSRLEVAFTALMNSKGLDLFEIINPEIITLDGCLLLQMDFGFPKHLLVDFLQSLS
P22687
4,500
1
29
train
8,150
CHEMBL1163116
CHEMBL128189
Cc1ccc(CN(CC(O)C(F)(F)F)c2cccc(F)c2)cc1
ACPKGASYEAGIVCRITKPALLVLNQETAKVVQTAFQRAGYPDVSGERAVMLLGRVKYGLHNLQISHLSIASSQVELVDAKTIDVAIQNVSVVFKGTLNYSYTSAWGLGINQSVDFEIDSAIDLQINTELTCDAGSVRTNAPDCYLAFHKLLLHLQGEREPGWLKQLFTNFISFTLKLILKRQVCNEINTISNIMADFVQTRAASILSDGDIGVDISVTGAPVITATYLESHHKGHFTHKNVSEAFPLRAFPPGLLGDSRMLYFWFSDQVLNSLARAAFQEGRLVLSLTGDEFKKVLETQGFDTNQEIFQELSRGLPTGQAQVAVHCLKVPKISCQNRGVVVSSSVAVTFRFPRPDGREAVAYRFEEDIITTVQASYSQKKLFLHLLDFQCVPASGRAGSSANLSVALRTEAKAVSNLTESRSESLQSSLRSLIATVGIPEVMSRLEVAFTALMNSKGLDLFEIINPEIITLDGCLLLQMDFGFPKHLLVDFLQSLS
P22687
65,000
1
23
train
8,151
CHEMBL1163116
CHEMBL129298
OC(CN(Cc1ccc(-c2ccccc2)cc1)c1cccc(F)c1)C(F)(F)F
ACPKGASYEAGIVCRITKPALLVLNQETAKVVQTAFQRAGYPDVSGERAVMLLGRVKYGLHNLQISHLSIASSQVELVDAKTIDVAIQNVSVVFKGTLNYSYTSAWGLGINQSVDFEIDSAIDLQINTELTCDAGSVRTNAPDCYLAFHKLLLHLQGEREPGWLKQLFTNFISFTLKLILKRQVCNEINTISNIMADFVQTRAASILSDGDIGVDISVTGAPVITATYLESHHKGHFTHKNVSEAFPLRAFPPGLLGDSRMLYFWFSDQVLNSLARAAFQEGRLVLSLTGDEFKKVLETQGFDTNQEIFQELSRGLPTGQAQVAVHCLKVPKISCQNRGVVVSSSVAVTFRFPRPDGREAVAYRFEEDIITTVQASYSQKKLFLHLLDFQCVPASGRAGSSANLSVALRTEAKAVSNLTESRSESLQSSLRSLIATVGIPEVMSRLEVAFTALMNSKGLDLFEIINPEIITLDGCLLLQMDFGFPKHLLVDFLQSLS
P22687
20,000
1
28
train
8,152
CHEMBL1163116
CHEMBL129398
OC(CN(Cc1cccc(Oc2ccccc2)c1)c1cccc(Oc2ccccc2)c1)C(F)(F)F
ACPKGASYEAGIVCRITKPALLVLNQETAKVVQTAFQRAGYPDVSGERAVMLLGRVKYGLHNLQISHLSIASSQVELVDAKTIDVAIQNVSVVFKGTLNYSYTSAWGLGINQSVDFEIDSAIDLQINTELTCDAGSVRTNAPDCYLAFHKLLLHLQGEREPGWLKQLFTNFISFTLKLILKRQVCNEINTISNIMADFVQTRAASILSDGDIGVDISVTGAPVITATYLESHHKGHFTHKNVSEAFPLRAFPPGLLGDSRMLYFWFSDQVLNSLARAAFQEGRLVLSLTGDEFKKVLETQGFDTNQEIFQELSRGLPTGQAQVAVHCLKVPKISCQNRGVVVSSSVAVTFRFPRPDGREAVAYRFEEDIITTVQASYSQKKLFLHLLDFQCVPASGRAGSSANLSVALRTEAKAVSNLTESRSESLQSSLRSLIATVGIPEVMSRLEVAFTALMNSKGLDLFEIINPEIITLDGCLLLQMDFGFPKHLLVDFLQSLS
P22687
5,200
1
35
train
8,153
CHEMBL1163116
CHEMBL129412
OC(CN(Cc1cccc(SC(F)(F)F)c1)c1cccc(Oc2ccccc2)c1)C(F)(F)F
ACPKGASYEAGIVCRITKPALLVLNQETAKVVQTAFQRAGYPDVSGERAVMLLGRVKYGLHNLQISHLSIASSQVELVDAKTIDVAIQNVSVVFKGTLNYSYTSAWGLGINQSVDFEIDSAIDLQINTELTCDAGSVRTNAPDCYLAFHKLLLHLQGEREPGWLKQLFTNFISFTLKLILKRQVCNEINTISNIMADFVQTRAASILSDGDIGVDISVTGAPVITATYLESHHKGHFTHKNVSEAFPLRAFPPGLLGDSRMLYFWFSDQVLNSLARAAFQEGRLVLSLTGDEFKKVLETQGFDTNQEIFQELSRGLPTGQAQVAVHCLKVPKISCQNRGVVVSSSVAVTFRFPRPDGREAVAYRFEEDIITTVQASYSQKKLFLHLLDFQCVPASGRAGSSANLSVALRTEAKAVSNLTESRSESLQSSLRSLIATVGIPEVMSRLEVAFTALMNSKGLDLFEIINPEIITLDGCLLLQMDFGFPKHLLVDFLQSLS
P22687
390
1
33
train
8,154
CHEMBL1163116
CHEMBL129725
OC(CN(Cc1cccc(Oc2ccccc2)c1)Cc1cccc(OC(F)(F)F)c1)C(F)(F)F
ACPKGASYEAGIVCRITKPALLVLNQETAKVVQTAFQRAGYPDVSGERAVMLLGRVKYGLHNLQISHLSIASSQVELVDAKTIDVAIQNVSVVFKGTLNYSYTSAWGLGINQSVDFEIDSAIDLQINTELTCDAGSVRTNAPDCYLAFHKLLLHLQGEREPGWLKQLFTNFISFTLKLILKRQVCNEINTISNIMADFVQTRAASILSDGDIGVDISVTGAPVITATYLESHHKGHFTHKNVSEAFPLRAFPPGLLGDSRMLYFWFSDQVLNSLARAAFQEGRLVLSLTGDEFKKVLETQGFDTNQEIFQELSRGLPTGQAQVAVHCLKVPKISCQNRGVVVSSSVAVTFRFPRPDGREAVAYRFEEDIITTVQASYSQKKLFLHLLDFQCVPASGRAGSSANLSVALRTEAKAVSNLTESRSESLQSSLRSLIATVGIPEVMSRLEVAFTALMNSKGLDLFEIINPEIITLDGCLLLQMDFGFPKHLLVDFLQSLS
P22687
30,000
1
34
train
8,155
CHEMBL1163116
CHEMBL143959
OC(CN(Cc1ccc(OC(F)(F)F)cc1)c1cccc(F)c1)C(F)(F)F
ACPKGASYEAGIVCRITKPALLVLNQETAKVVQTAFQRAGYPDVSGERAVMLLGRVKYGLHNLQISHLSIASSQVELVDAKTIDVAIQNVSVVFKGTLNYSYTSAWGLGINQSVDFEIDSAIDLQINTELTCDAGSVRTNAPDCYLAFHKLLLHLQGEREPGWLKQLFTNFISFTLKLILKRQVCNEINTISNIMADFVQTRAASILSDGDIGVDISVTGAPVITATYLESHHKGHFTHKNVSEAFPLRAFPPGLLGDSRMLYFWFSDQVLNSLARAAFQEGRLVLSLTGDEFKKVLETQGFDTNQEIFQELSRGLPTGQAQVAVHCLKVPKISCQNRGVVVSSSVAVTFRFPRPDGREAVAYRFEEDIITTVQASYSQKKLFLHLLDFQCVPASGRAGSSANLSVALRTEAKAVSNLTESRSESLQSSLRSLIATVGIPEVMSRLEVAFTALMNSKGLDLFEIINPEIITLDGCLLLQMDFGFPKHLLVDFLQSLS
P22687
15,000
1
27
train
8,156
CHEMBL1163116
CHEMBL2238315
Cc1ccc(S(=O)(=O)N(c2ccc(OCc3cccc(C)c3)cc2)S(=O)(=O)c2ccc(C)cc2)cc1
ACPKGASYEAGIVCRITKPALLVLNQETAKVVQTAFQRAGYPDVSGERAVMLLGRVKYGLHNLQISHLSIASSQVELVDAKTIDVAIQNVSVVFKGTLNYSYTSAWGLGINQSVDFEIDSAIDLQINTELTCDAGSVRTNAPDCYLAFHKLLLHLQGEREPGWLKQLFTNFISFTLKLILKRQVCNEINTISNIMADFVQTRAASILSDGDIGVDISVTGAPVITATYLESHHKGHFTHKNVSEAFPLRAFPPGLLGDSRMLYFWFSDQVLNSLARAAFQEGRLVLSLTGDEFKKVLETQGFDTNQEIFQELSRGLPTGQAQVAVHCLKVPKISCQNRGVVVSSSVAVTFRFPRPDGREAVAYRFEEDIITTVQASYSQKKLFLHLLDFQCVPASGRAGSSANLSVALRTEAKAVSNLTESRSESLQSSLRSLIATVGIPEVMSRLEVAFTALMNSKGLDLFEIINPEIITLDGCLLLQMDFGFPKHLLVDFLQSLS
P22687
3,400
1
36
train
8,157
CHEMBL1163116
CHEMBL2238316
COc1cccc(COc2ccc(N(S(=O)(=O)c3ccc(C)cc3)S(=O)(=O)c3ccc(C)cc3)cc2)c1
ACPKGASYEAGIVCRITKPALLVLNQETAKVVQTAFQRAGYPDVSGERAVMLLGRVKYGLHNLQISHLSIASSQVELVDAKTIDVAIQNVSVVFKGTLNYSYTSAWGLGINQSVDFEIDSAIDLQINTELTCDAGSVRTNAPDCYLAFHKLLLHLQGEREPGWLKQLFTNFISFTLKLILKRQVCNEINTISNIMADFVQTRAASILSDGDIGVDISVTGAPVITATYLESHHKGHFTHKNVSEAFPLRAFPPGLLGDSRMLYFWFSDQVLNSLARAAFQEGRLVLSLTGDEFKKVLETQGFDTNQEIFQELSRGLPTGQAQVAVHCLKVPKISCQNRGVVVSSSVAVTFRFPRPDGREAVAYRFEEDIITTVQASYSQKKLFLHLLDFQCVPASGRAGSSANLSVALRTEAKAVSNLTESRSESLQSSLRSLIATVGIPEVMSRLEVAFTALMNSKGLDLFEIINPEIITLDGCLLLQMDFGFPKHLLVDFLQSLS
P22687
3,900
1
37
train
8,158
CHEMBL1163116
CHEMBL2238317
Cc1ccc(S(=O)(=O)Oc2ccc(NCc3cccc(C)c3)cc2)cc1
ACPKGASYEAGIVCRITKPALLVLNQETAKVVQTAFQRAGYPDVSGERAVMLLGRVKYGLHNLQISHLSIASSQVELVDAKTIDVAIQNVSVVFKGTLNYSYTSAWGLGINQSVDFEIDSAIDLQINTELTCDAGSVRTNAPDCYLAFHKLLLHLQGEREPGWLKQLFTNFISFTLKLILKRQVCNEINTISNIMADFVQTRAASILSDGDIGVDISVTGAPVITATYLESHHKGHFTHKNVSEAFPLRAFPPGLLGDSRMLYFWFSDQVLNSLARAAFQEGRLVLSLTGDEFKKVLETQGFDTNQEIFQELSRGLPTGQAQVAVHCLKVPKISCQNRGVVVSSSVAVTFRFPRPDGREAVAYRFEEDIITTVQASYSQKKLFLHLLDFQCVPASGRAGSSANLSVALRTEAKAVSNLTESRSESLQSSLRSLIATVGIPEVMSRLEVAFTALMNSKGLDLFEIINPEIITLDGCLLLQMDFGFPKHLLVDFLQSLS
P22687
30,100
1
26
train
8,159
CHEMBL1163116
CHEMBL2238324
Cc1ccc(S(=O)(=O)Oc2ccc(N(Cc3cccc(Cl)c3)Cc3cccc(Cl)c3)cc2)cc1
ACPKGASYEAGIVCRITKPALLVLNQETAKVVQTAFQRAGYPDVSGERAVMLLGRVKYGLHNLQISHLSIASSQVELVDAKTIDVAIQNVSVVFKGTLNYSYTSAWGLGINQSVDFEIDSAIDLQINTELTCDAGSVRTNAPDCYLAFHKLLLHLQGEREPGWLKQLFTNFISFTLKLILKRQVCNEINTISNIMADFVQTRAASILSDGDIGVDISVTGAPVITATYLESHHKGHFTHKNVSEAFPLRAFPPGLLGDSRMLYFWFSDQVLNSLARAAFQEGRLVLSLTGDEFKKVLETQGFDTNQEIFQELSRGLPTGQAQVAVHCLKVPKISCQNRGVVVSSSVAVTFRFPRPDGREAVAYRFEEDIITTVQASYSQKKLFLHLLDFQCVPASGRAGSSANLSVALRTEAKAVSNLTESRSESLQSSLRSLIATVGIPEVMSRLEVAFTALMNSKGLDLFEIINPEIITLDGCLLLQMDFGFPKHLLVDFLQSLS
P22687
28,500
1
34
train
8,160
CHEMBL1163116
CHEMBL2238392
Cc1ccc(S(=O)(=O)Oc2ccc(N(Cc3cccc([N+](=O)[O-])c3)Cc3cccc([N+](=O)[O-])c3)cc2)cc1
ACPKGASYEAGIVCRITKPALLVLNQETAKVVQTAFQRAGYPDVSGERAVMLLGRVKYGLHNLQISHLSIASSQVELVDAKTIDVAIQNVSVVFKGTLNYSYTSAWGLGINQSVDFEIDSAIDLQINTELTCDAGSVRTNAPDCYLAFHKLLLHLQGEREPGWLKQLFTNFISFTLKLILKRQVCNEINTISNIMADFVQTRAASILSDGDIGVDISVTGAPVITATYLESHHKGHFTHKNVSEAFPLRAFPPGLLGDSRMLYFWFSDQVLNSLARAAFQEGRLVLSLTGDEFKKVLETQGFDTNQEIFQELSRGLPTGQAQVAVHCLKVPKISCQNRGVVVSSSVAVTFRFPRPDGREAVAYRFEEDIITTVQASYSQKKLFLHLLDFQCVPASGRAGSSANLSVALRTEAKAVSNLTESRSESLQSSLRSLIATVGIPEVMSRLEVAFTALMNSKGLDLFEIINPEIITLDGCLLLQMDFGFPKHLLVDFLQSLS
P22687
29,700
1
38
train
8,161
CHEMBL1163116
CHEMBL2238400
Cc1ccc(S(=O)(=O)N(c2ccc(OCc3cccc(C(F)(F)F)c3)cc2)S(=O)(=O)c2ccc(C)cc2)cc1
ACPKGASYEAGIVCRITKPALLVLNQETAKVVQTAFQRAGYPDVSGERAVMLLGRVKYGLHNLQISHLSIASSQVELVDAKTIDVAIQNVSVVFKGTLNYSYTSAWGLGINQSVDFEIDSAIDLQINTELTCDAGSVRTNAPDCYLAFHKLLLHLQGEREPGWLKQLFTNFISFTLKLILKRQVCNEINTISNIMADFVQTRAASILSDGDIGVDISVTGAPVITATYLESHHKGHFTHKNVSEAFPLRAFPPGLLGDSRMLYFWFSDQVLNSLARAAFQEGRLVLSLTGDEFKKVLETQGFDTNQEIFQELSRGLPTGQAQVAVHCLKVPKISCQNRGVVVSSSVAVTFRFPRPDGREAVAYRFEEDIITTVQASYSQKKLFLHLLDFQCVPASGRAGSSANLSVALRTEAKAVSNLTESRSESLQSSLRSLIATVGIPEVMSRLEVAFTALMNSKGLDLFEIINPEIITLDGCLLLQMDFGFPKHLLVDFLQSLS
P22687
11,100
1
39
train
8,162
CHEMBL1163116
CHEMBL2238401
Cc1ccc(S(=O)(=O)N(c2ccc(OCc3cccc(Cl)c3)cc2)S(=O)(=O)c2ccc(C)cc2)cc1
ACPKGASYEAGIVCRITKPALLVLNQETAKVVQTAFQRAGYPDVSGERAVMLLGRVKYGLHNLQISHLSIASSQVELVDAKTIDVAIQNVSVVFKGTLNYSYTSAWGLGINQSVDFEIDSAIDLQINTELTCDAGSVRTNAPDCYLAFHKLLLHLQGEREPGWLKQLFTNFISFTLKLILKRQVCNEINTISNIMADFVQTRAASILSDGDIGVDISVTGAPVITATYLESHHKGHFTHKNVSEAFPLRAFPPGLLGDSRMLYFWFSDQVLNSLARAAFQEGRLVLSLTGDEFKKVLETQGFDTNQEIFQELSRGLPTGQAQVAVHCLKVPKISCQNRGVVVSSSVAVTFRFPRPDGREAVAYRFEEDIITTVQASYSQKKLFLHLLDFQCVPASGRAGSSANLSVALRTEAKAVSNLTESRSESLQSSLRSLIATVGIPEVMSRLEVAFTALMNSKGLDLFEIINPEIITLDGCLLLQMDFGFPKHLLVDFLQSLS
P22687
10,500
1
36
train
8,163
CHEMBL1163116
CHEMBL2238402
Cc1ccc(S(=O)(=O)N(c2ccc(OCc3ccc(Cl)cc3)cc2)S(=O)(=O)c2ccc(C)cc2)cc1
ACPKGASYEAGIVCRITKPALLVLNQETAKVVQTAFQRAGYPDVSGERAVMLLGRVKYGLHNLQISHLSIASSQVELVDAKTIDVAIQNVSVVFKGTLNYSYTSAWGLGINQSVDFEIDSAIDLQINTELTCDAGSVRTNAPDCYLAFHKLLLHLQGEREPGWLKQLFTNFISFTLKLILKRQVCNEINTISNIMADFVQTRAASILSDGDIGVDISVTGAPVITATYLESHHKGHFTHKNVSEAFPLRAFPPGLLGDSRMLYFWFSDQVLNSLARAAFQEGRLVLSLTGDEFKKVLETQGFDTNQEIFQELSRGLPTGQAQVAVHCLKVPKISCQNRGVVVSSSVAVTFRFPRPDGREAVAYRFEEDIITTVQASYSQKKLFLHLLDFQCVPASGRAGSSANLSVALRTEAKAVSNLTESRSESLQSSLRSLIATVGIPEVMSRLEVAFTALMNSKGLDLFEIINPEIITLDGCLLLQMDFGFPKHLLVDFLQSLS
P22687
13,200
1
36
train
8,164
CHEMBL1163116
CHEMBL263679
OC(CN(Cc1cccc(-c2ccncc2)c1)c1cccc(Oc2ccccc2)c1)C(F)(F)F
ACPKGASYEAGIVCRITKPALLVLNQETAKVVQTAFQRAGYPDVSGERAVMLLGRVKYGLHNLQISHLSIASSQVELVDAKTIDVAIQNVSVVFKGTLNYSYTSAWGLGINQSVDFEIDSAIDLQINTELTCDAGSVRTNAPDCYLAFHKLLLHLQGEREPGWLKQLFTNFISFTLKLILKRQVCNEINTISNIMADFVQTRAASILSDGDIGVDISVTGAPVITATYLESHHKGHFTHKNVSEAFPLRAFPPGLLGDSRMLYFWFSDQVLNSLARAAFQEGRLVLSLTGDEFKKVLETQGFDTNQEIFQELSRGLPTGQAQVAVHCLKVPKISCQNRGVVVSSSVAVTFRFPRPDGREAVAYRFEEDIITTVQASYSQKKLFLHLLDFQCVPASGRAGSSANLSVALRTEAKAVSNLTESRSESLQSSLRSLIATVGIPEVMSRLEVAFTALMNSKGLDLFEIINPEIITLDGCLLLQMDFGFPKHLLVDFLQSLS
P22687
6,240
1
34
train
8,165
CHEMBL1163116
CHEMBL288060
OC(CN(Cc1cccc(-c2ccco2)c1)c1cccc(Oc2ccccc2)c1)C(F)(F)F
ACPKGASYEAGIVCRITKPALLVLNQETAKVVQTAFQRAGYPDVSGERAVMLLGRVKYGLHNLQISHLSIASSQVELVDAKTIDVAIQNVSVVFKGTLNYSYTSAWGLGINQSVDFEIDSAIDLQINTELTCDAGSVRTNAPDCYLAFHKLLLHLQGEREPGWLKQLFTNFISFTLKLILKRQVCNEINTISNIMADFVQTRAASILSDGDIGVDISVTGAPVITATYLESHHKGHFTHKNVSEAFPLRAFPPGLLGDSRMLYFWFSDQVLNSLARAAFQEGRLVLSLTGDEFKKVLETQGFDTNQEIFQELSRGLPTGQAQVAVHCLKVPKISCQNRGVVVSSSVAVTFRFPRPDGREAVAYRFEEDIITTVQASYSQKKLFLHLLDFQCVPASGRAGSSANLSVALRTEAKAVSNLTESRSESLQSSLRSLIATVGIPEVMSRLEVAFTALMNSKGLDLFEIINPEIITLDGCLLLQMDFGFPKHLLVDFLQSLS
P22687
480
1
33
train
8,166
CHEMBL1163116
CHEMBL295070
OC(CN(Cc1ccc(N2CCOCC2)c(-c2ccco2)c1)c1cccc(Oc2ccccc2)c1)C(F)(F)F
ACPKGASYEAGIVCRITKPALLVLNQETAKVVQTAFQRAGYPDVSGERAVMLLGRVKYGLHNLQISHLSIASSQVELVDAKTIDVAIQNVSVVFKGTLNYSYTSAWGLGINQSVDFEIDSAIDLQINTELTCDAGSVRTNAPDCYLAFHKLLLHLQGEREPGWLKQLFTNFISFTLKLILKRQVCNEINTISNIMADFVQTRAASILSDGDIGVDISVTGAPVITATYLESHHKGHFTHKNVSEAFPLRAFPPGLLGDSRMLYFWFSDQVLNSLARAAFQEGRLVLSLTGDEFKKVLETQGFDTNQEIFQELSRGLPTGQAQVAVHCLKVPKISCQNRGVVVSSSVAVTFRFPRPDGREAVAYRFEEDIITTVQASYSQKKLFLHLLDFQCVPASGRAGSSANLSVALRTEAKAVSNLTESRSESLQSSLRSLIATVGIPEVMSRLEVAFTALMNSKGLDLFEIINPEIITLDGCLLLQMDFGFPKHLLVDFLQSLS
P22687
45,800
1
39
train
8,167
CHEMBL1163116
CHEMBL296214
OC(CN(Cc1ccc(F)c(-c2ccco2)c1)c1cccc(Oc2ccccc2)c1)C(F)(F)F
ACPKGASYEAGIVCRITKPALLVLNQETAKVVQTAFQRAGYPDVSGERAVMLLGRVKYGLHNLQISHLSIASSQVELVDAKTIDVAIQNVSVVFKGTLNYSYTSAWGLGINQSVDFEIDSAIDLQINTELTCDAGSVRTNAPDCYLAFHKLLLHLQGEREPGWLKQLFTNFISFTLKLILKRQVCNEINTISNIMADFVQTRAASILSDGDIGVDISVTGAPVITATYLESHHKGHFTHKNVSEAFPLRAFPPGLLGDSRMLYFWFSDQVLNSLARAAFQEGRLVLSLTGDEFKKVLETQGFDTNQEIFQELSRGLPTGQAQVAVHCLKVPKISCQNRGVVVSSSVAVTFRFPRPDGREAVAYRFEEDIITTVQASYSQKKLFLHLLDFQCVPASGRAGSSANLSVALRTEAKAVSNLTESRSESLQSSLRSLIATVGIPEVMSRLEVAFTALMNSKGLDLFEIINPEIITLDGCLLLQMDFGFPKHLLVDFLQSLS
P22687
720
1
34
train
8,168
CHEMBL1163116
CHEMBL296486
OC(CN(Cc1cccc(-c2ccoc2)c1)c1cccc(Oc2ccccc2)c1)C(F)(F)F
ACPKGASYEAGIVCRITKPALLVLNQETAKVVQTAFQRAGYPDVSGERAVMLLGRVKYGLHNLQISHLSIASSQVELVDAKTIDVAIQNVSVVFKGTLNYSYTSAWGLGINQSVDFEIDSAIDLQINTELTCDAGSVRTNAPDCYLAFHKLLLHLQGEREPGWLKQLFTNFISFTLKLILKRQVCNEINTISNIMADFVQTRAASILSDGDIGVDISVTGAPVITATYLESHHKGHFTHKNVSEAFPLRAFPPGLLGDSRMLYFWFSDQVLNSLARAAFQEGRLVLSLTGDEFKKVLETQGFDTNQEIFQELSRGLPTGQAQVAVHCLKVPKISCQNRGVVVSSSVAVTFRFPRPDGREAVAYRFEEDIITTVQASYSQKKLFLHLLDFQCVPASGRAGSSANLSVALRTEAKAVSNLTESRSESLQSSLRSLIATVGIPEVMSRLEVAFTALMNSKGLDLFEIINPEIITLDGCLLLQMDFGFPKHLLVDFLQSLS
P22687
910
1
33
train
8,169
CHEMBL1163116
CHEMBL297077
OC(CN(Cc1cccc(-c2ncccn2)c1)c1cccc(Oc2ccccc2)c1)C(F)(F)F
ACPKGASYEAGIVCRITKPALLVLNQETAKVVQTAFQRAGYPDVSGERAVMLLGRVKYGLHNLQISHLSIASSQVELVDAKTIDVAIQNVSVVFKGTLNYSYTSAWGLGINQSVDFEIDSAIDLQINTELTCDAGSVRTNAPDCYLAFHKLLLHLQGEREPGWLKQLFTNFISFTLKLILKRQVCNEINTISNIMADFVQTRAASILSDGDIGVDISVTGAPVITATYLESHHKGHFTHKNVSEAFPLRAFPPGLLGDSRMLYFWFSDQVLNSLARAAFQEGRLVLSLTGDEFKKVLETQGFDTNQEIFQELSRGLPTGQAQVAVHCLKVPKISCQNRGVVVSSSVAVTFRFPRPDGREAVAYRFEEDIITTVQASYSQKKLFLHLLDFQCVPASGRAGSSANLSVALRTEAKAVSNLTESRSESLQSSLRSLIATVGIPEVMSRLEVAFTALMNSKGLDLFEIINPEIITLDGCLLLQMDFGFPKHLLVDFLQSLS
P22687
6,720
1
34
train
8,170
CHEMBL1163116
CHEMBL297971
OC(CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(Oc2ccccc2)c1)C(F)(F)F
ACPKGASYEAGIVCRITKPALLVLNQETAKVVQTAFQRAGYPDVSGERAVMLLGRVKYGLHNLQISHLSIASSQVELVDAKTIDVAIQNVSVVFKGTLNYSYTSAWGLGINQSVDFEIDSAIDLQINTELTCDAGSVRTNAPDCYLAFHKLLLHLQGEREPGWLKQLFTNFISFTLKLILKRQVCNEINTISNIMADFVQTRAASILSDGDIGVDISVTGAPVITATYLESHHKGHFTHKNVSEAFPLRAFPPGLLGDSRMLYFWFSDQVLNSLARAAFQEGRLVLSLTGDEFKKVLETQGFDTNQEIFQELSRGLPTGQAQVAVHCLKVPKISCQNRGVVVSSSVAVTFRFPRPDGREAVAYRFEEDIITTVQASYSQKKLFLHLLDFQCVPASGRAGSSANLSVALRTEAKAVSNLTESRSESLQSSLRSLIATVGIPEVMSRLEVAFTALMNSKGLDLFEIINPEIITLDGCLLLQMDFGFPKHLLVDFLQSLS
P22687
200
1
35
train
8,171
CHEMBL1163116
CHEMBL302020
OC(CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(Oc2ccc(Cc3ccccc3)cc2)c1)C(F)(F)F
ACPKGASYEAGIVCRITKPALLVLNQETAKVVQTAFQRAGYPDVSGERAVMLLGRVKYGLHNLQISHLSIASSQVELVDAKTIDVAIQNVSVVFKGTLNYSYTSAWGLGINQSVDFEIDSAIDLQINTELTCDAGSVRTNAPDCYLAFHKLLLHLQGEREPGWLKQLFTNFISFTLKLILKRQVCNEINTISNIMADFVQTRAASILSDGDIGVDISVTGAPVITATYLESHHKGHFTHKNVSEAFPLRAFPPGLLGDSRMLYFWFSDQVLNSLARAAFQEGRLVLSLTGDEFKKVLETQGFDTNQEIFQELSRGLPTGQAQVAVHCLKVPKISCQNRGVVVSSSVAVTFRFPRPDGREAVAYRFEEDIITTVQASYSQKKLFLHLLDFQCVPASGRAGSSANLSVALRTEAKAVSNLTESRSESLQSSLRSLIATVGIPEVMSRLEVAFTALMNSKGLDLFEIINPEIITLDGCLLLQMDFGFPKHLLVDFLQSLS
P22687
2,400
1
42
train
8,172
CHEMBL1163116
CHEMBL302306
CCc1cc(C)cc(Oc2cccc(N(Cc3cccc(OC(F)(F)C(F)F)c3)CC(O)C(F)(F)F)c2)c1
ACPKGASYEAGIVCRITKPALLVLNQETAKVVQTAFQRAGYPDVSGERAVMLLGRVKYGLHNLQISHLSIASSQVELVDAKTIDVAIQNVSVVFKGTLNYSYTSAWGLGINQSVDFEIDSAIDLQINTELTCDAGSVRTNAPDCYLAFHKLLLHLQGEREPGWLKQLFTNFISFTLKLILKRQVCNEINTISNIMADFVQTRAASILSDGDIGVDISVTGAPVITATYLESHHKGHFTHKNVSEAFPLRAFPPGLLGDSRMLYFWFSDQVLNSLARAAFQEGRLVLSLTGDEFKKVLETQGFDTNQEIFQELSRGLPTGQAQVAVHCLKVPKISCQNRGVVVSSSVAVTFRFPRPDGREAVAYRFEEDIITTVQASYSQKKLFLHLLDFQCVPASGRAGSSANLSVALRTEAKAVSNLTESRSESLQSSLRSLIATVGIPEVMSRLEVAFTALMNSKGLDLFEIINPEIITLDGCLLLQMDFGFPKHLLVDFLQSLS
P22687
80
1
38
train
8,173
CHEMBL1163116
CHEMBL302352
OC(CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(Oc2ccc(Cl)c(Cl)c2)c1)C(F)(F)F
ACPKGASYEAGIVCRITKPALLVLNQETAKVVQTAFQRAGYPDVSGERAVMLLGRVKYGLHNLQISHLSIASSQVELVDAKTIDVAIQNVSVVFKGTLNYSYTSAWGLGINQSVDFEIDSAIDLQINTELTCDAGSVRTNAPDCYLAFHKLLLHLQGEREPGWLKQLFTNFISFTLKLILKRQVCNEINTISNIMADFVQTRAASILSDGDIGVDISVTGAPVITATYLESHHKGHFTHKNVSEAFPLRAFPPGLLGDSRMLYFWFSDQVLNSLARAAFQEGRLVLSLTGDEFKKVLETQGFDTNQEIFQELSRGLPTGQAQVAVHCLKVPKISCQNRGVVVSSSVAVTFRFPRPDGREAVAYRFEEDIITTVQASYSQKKLFLHLLDFQCVPASGRAGSSANLSVALRTEAKAVSNLTESRSESLQSSLRSLIATVGIPEVMSRLEVAFTALMNSKGLDLFEIINPEIITLDGCLLLQMDFGFPKHLLVDFLQSLS
P22687
80
1
37
train
8,174
CHEMBL1163116
CHEMBL302786
OC(CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(Oc2cccc(F)c2F)c1)C(F)(F)F
ACPKGASYEAGIVCRITKPALLVLNQETAKVVQTAFQRAGYPDVSGERAVMLLGRVKYGLHNLQISHLSIASSQVELVDAKTIDVAIQNVSVVFKGTLNYSYTSAWGLGINQSVDFEIDSAIDLQINTELTCDAGSVRTNAPDCYLAFHKLLLHLQGEREPGWLKQLFTNFISFTLKLILKRQVCNEINTISNIMADFVQTRAASILSDGDIGVDISVTGAPVITATYLESHHKGHFTHKNVSEAFPLRAFPPGLLGDSRMLYFWFSDQVLNSLARAAFQEGRLVLSLTGDEFKKVLETQGFDTNQEIFQELSRGLPTGQAQVAVHCLKVPKISCQNRGVVVSSSVAVTFRFPRPDGREAVAYRFEEDIITTVQASYSQKKLFLHLLDFQCVPASGRAGSSANLSVALRTEAKAVSNLTESRSESLQSSLRSLIATVGIPEVMSRLEVAFTALMNSKGLDLFEIINPEIITLDGCLLLQMDFGFPKHLLVDFLQSLS
P22687
100
1
37
train
8,175
CHEMBL1163116
CHEMBL302787
OC(CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(OCc2ccc(OC(F)(F)F)cc2)c1)C(F)(F)F
ACPKGASYEAGIVCRITKPALLVLNQETAKVVQTAFQRAGYPDVSGERAVMLLGRVKYGLHNLQISHLSIASSQVELVDAKTIDVAIQNVSVVFKGTLNYSYTSAWGLGINQSVDFEIDSAIDLQINTELTCDAGSVRTNAPDCYLAFHKLLLHLQGEREPGWLKQLFTNFISFTLKLILKRQVCNEINTISNIMADFVQTRAASILSDGDIGVDISVTGAPVITATYLESHHKGHFTHKNVSEAFPLRAFPPGLLGDSRMLYFWFSDQVLNSLARAAFQEGRLVLSLTGDEFKKVLETQGFDTNQEIFQELSRGLPTGQAQVAVHCLKVPKISCQNRGVVVSSSVAVTFRFPRPDGREAVAYRFEEDIITTVQASYSQKKLFLHLLDFQCVPASGRAGSSANLSVALRTEAKAVSNLTESRSESLQSSLRSLIATVGIPEVMSRLEVAFTALMNSKGLDLFEIINPEIITLDGCLLLQMDFGFPKHLLVDFLQSLS
P22687
300
1
41
train
8,176
CHEMBL1163116
CHEMBL302797
OC(CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(Oc2cccc(OC(F)(F)F)c2)c1)C(F)(F)F
ACPKGASYEAGIVCRITKPALLVLNQETAKVVQTAFQRAGYPDVSGERAVMLLGRVKYGLHNLQISHLSIASSQVELVDAKTIDVAIQNVSVVFKGTLNYSYTSAWGLGINQSVDFEIDSAIDLQINTELTCDAGSVRTNAPDCYLAFHKLLLHLQGEREPGWLKQLFTNFISFTLKLILKRQVCNEINTISNIMADFVQTRAASILSDGDIGVDISVTGAPVITATYLESHHKGHFTHKNVSEAFPLRAFPPGLLGDSRMLYFWFSDQVLNSLARAAFQEGRLVLSLTGDEFKKVLETQGFDTNQEIFQELSRGLPTGQAQVAVHCLKVPKISCQNRGVVVSSSVAVTFRFPRPDGREAVAYRFEEDIITTVQASYSQKKLFLHLLDFQCVPASGRAGSSANLSVALRTEAKAVSNLTESRSESLQSSLRSLIATVGIPEVMSRLEVAFTALMNSKGLDLFEIINPEIITLDGCLLLQMDFGFPKHLLVDFLQSLS
P22687
30
1
40
train
8,177
CHEMBL1163116
CHEMBL303472
Cc1ccc(Oc2cccc(N(Cc3cccc(OC(F)(F)C(F)F)c3)CC(O)C(F)(F)F)c2)cc1
ACPKGASYEAGIVCRITKPALLVLNQETAKVVQTAFQRAGYPDVSGERAVMLLGRVKYGLHNLQISHLSIASSQVELVDAKTIDVAIQNVSVVFKGTLNYSYTSAWGLGINQSVDFEIDSAIDLQINTELTCDAGSVRTNAPDCYLAFHKLLLHLQGEREPGWLKQLFTNFISFTLKLILKRQVCNEINTISNIMADFVQTRAASILSDGDIGVDISVTGAPVITATYLESHHKGHFTHKNVSEAFPLRAFPPGLLGDSRMLYFWFSDQVLNSLARAAFQEGRLVLSLTGDEFKKVLETQGFDTNQEIFQELSRGLPTGQAQVAVHCLKVPKISCQNRGVVVSSSVAVTFRFPRPDGREAVAYRFEEDIITTVQASYSQKKLFLHLLDFQCVPASGRAGSSANLSVALRTEAKAVSNLTESRSESLQSSLRSLIATVGIPEVMSRLEVAFTALMNSKGLDLFEIINPEIITLDGCLLLQMDFGFPKHLLVDFLQSLS
P22687
100
1
36
train
8,178
CHEMBL1163116
CHEMBL303833
OC(CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(OC2CCCC2)c1)C(F)(F)F
ACPKGASYEAGIVCRITKPALLVLNQETAKVVQTAFQRAGYPDVSGERAVMLLGRVKYGLHNLQISHLSIASSQVELVDAKTIDVAIQNVSVVFKGTLNYSYTSAWGLGINQSVDFEIDSAIDLQINTELTCDAGSVRTNAPDCYLAFHKLLLHLQGEREPGWLKQLFTNFISFTLKLILKRQVCNEINTISNIMADFVQTRAASILSDGDIGVDISVTGAPVITATYLESHHKGHFTHKNVSEAFPLRAFPPGLLGDSRMLYFWFSDQVLNSLARAAFQEGRLVLSLTGDEFKKVLETQGFDTNQEIFQELSRGLPTGQAQVAVHCLKVPKISCQNRGVVVSSSVAVTFRFPRPDGREAVAYRFEEDIITTVQASYSQKKLFLHLLDFQCVPASGRAGSSANLSVALRTEAKAVSNLTESRSESLQSSLRSLIATVGIPEVMSRLEVAFTALMNSKGLDLFEIINPEIITLDGCLLLQMDFGFPKHLLVDFLQSLS
P22687
400
1
34
train
8,179
CHEMBL1163116
CHEMBL303937
Cc1cc(Oc2cccc(N(Cc3cccc(OC(F)(F)C(F)F)c3)CC(O)C(F)(F)F)c2)ccc1Cl
ACPKGASYEAGIVCRITKPALLVLNQETAKVVQTAFQRAGYPDVSGERAVMLLGRVKYGLHNLQISHLSIASSQVELVDAKTIDVAIQNVSVVFKGTLNYSYTSAWGLGINQSVDFEIDSAIDLQINTELTCDAGSVRTNAPDCYLAFHKLLLHLQGEREPGWLKQLFTNFISFTLKLILKRQVCNEINTISNIMADFVQTRAASILSDGDIGVDISVTGAPVITATYLESHHKGHFTHKNVSEAFPLRAFPPGLLGDSRMLYFWFSDQVLNSLARAAFQEGRLVLSLTGDEFKKVLETQGFDTNQEIFQELSRGLPTGQAQVAVHCLKVPKISCQNRGVVVSSSVAVTFRFPRPDGREAVAYRFEEDIITTVQASYSQKKLFLHLLDFQCVPASGRAGSSANLSVALRTEAKAVSNLTESRSESLQSSLRSLIATVGIPEVMSRLEVAFTALMNSKGLDLFEIINPEIITLDGCLLLQMDFGFPKHLLVDFLQSLS
P22687
200
1
37
train
8,180
CHEMBL1163116
CHEMBL303954
O[C@H](CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(Oc2ccccc2)c1)C(F)(F)F
ACPKGASYEAGIVCRITKPALLVLNQETAKVVQTAFQRAGYPDVSGERAVMLLGRVKYGLHNLQISHLSIASSQVELVDAKTIDVAIQNVSVVFKGTLNYSYTSAWGLGINQSVDFEIDSAIDLQINTELTCDAGSVRTNAPDCYLAFHKLLLHLQGEREPGWLKQLFTNFISFTLKLILKRQVCNEINTISNIMADFVQTRAASILSDGDIGVDISVTGAPVITATYLESHHKGHFTHKNVSEAFPLRAFPPGLLGDSRMLYFWFSDQVLNSLARAAFQEGRLVLSLTGDEFKKVLETQGFDTNQEIFQELSRGLPTGQAQVAVHCLKVPKISCQNRGVVVSSSVAVTFRFPRPDGREAVAYRFEEDIITTVQASYSQKKLFLHLLDFQCVPASGRAGSSANLSVALRTEAKAVSNLTESRSESLQSSLRSLIATVGIPEVMSRLEVAFTALMNSKGLDLFEIINPEIITLDGCLLLQMDFGFPKHLLVDFLQSLS
P22687
20
1
35
train
8,181
CHEMBL1163116
CHEMBL304170
CC(C)c1cccc(Oc2cccc(N(Cc3cccc(OC(F)(F)C(F)F)c3)C[C@@H](O)C(F)(F)F)c2)c1
ACPKGASYEAGIVCRITKPALLVLNQETAKVVQTAFQRAGYPDVSGERAVMLLGRVKYGLHNLQISHLSIASSQVELVDAKTIDVAIQNVSVVFKGTLNYSYTSAWGLGINQSVDFEIDSAIDLQINTELTCDAGSVRTNAPDCYLAFHKLLLHLQGEREPGWLKQLFTNFISFTLKLILKRQVCNEINTISNIMADFVQTRAASILSDGDIGVDISVTGAPVITATYLESHHKGHFTHKNVSEAFPLRAFPPGLLGDSRMLYFWFSDQVLNSLARAAFQEGRLVLSLTGDEFKKVLETQGFDTNQEIFQELSRGLPTGQAQVAVHCLKVPKISCQNRGVVVSSSVAVTFRFPRPDGREAVAYRFEEDIITTVQASYSQKKLFLHLLDFQCVPASGRAGSSANLSVALRTEAKAVSNLTESRSESLQSSLRSLIATVGIPEVMSRLEVAFTALMNSKGLDLFEIINPEIITLDGCLLLQMDFGFPKHLLVDFLQSLS
P22687
12
1
38
train
8,182
CHEMBL1163116
CHEMBL305003
CN(C)c1cccc(Oc2cccc(N(Cc3cccc(OC(F)(F)C(F)F)c3)CC(O)C(F)(F)F)c2)c1
ACPKGASYEAGIVCRITKPALLVLNQETAKVVQTAFQRAGYPDVSGERAVMLLGRVKYGLHNLQISHLSIASSQVELVDAKTIDVAIQNVSVVFKGTLNYSYTSAWGLGINQSVDFEIDSAIDLQINTELTCDAGSVRTNAPDCYLAFHKLLLHLQGEREPGWLKQLFTNFISFTLKLILKRQVCNEINTISNIMADFVQTRAASILSDGDIGVDISVTGAPVITATYLESHHKGHFTHKNVSEAFPLRAFPPGLLGDSRMLYFWFSDQVLNSLARAAFQEGRLVLSLTGDEFKKVLETQGFDTNQEIFQELSRGLPTGQAQVAVHCLKVPKISCQNRGVVVSSSVAVTFRFPRPDGREAVAYRFEEDIITTVQASYSQKKLFLHLLDFQCVPASGRAGSSANLSVALRTEAKAVSNLTESRSESLQSSLRSLIATVGIPEVMSRLEVAFTALMNSKGLDLFEIINPEIITLDGCLLLQMDFGFPKHLLVDFLQSLS
P22687
200
1
38
train
8,183
CHEMBL1163116
CHEMBL305278
OC(CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(Oc2cc(F)cc(F)c2)c1)C(F)(F)F
ACPKGASYEAGIVCRITKPALLVLNQETAKVVQTAFQRAGYPDVSGERAVMLLGRVKYGLHNLQISHLSIASSQVELVDAKTIDVAIQNVSVVFKGTLNYSYTSAWGLGINQSVDFEIDSAIDLQINTELTCDAGSVRTNAPDCYLAFHKLLLHLQGEREPGWLKQLFTNFISFTLKLILKRQVCNEINTISNIMADFVQTRAASILSDGDIGVDISVTGAPVITATYLESHHKGHFTHKNVSEAFPLRAFPPGLLGDSRMLYFWFSDQVLNSLARAAFQEGRLVLSLTGDEFKKVLETQGFDTNQEIFQELSRGLPTGQAQVAVHCLKVPKISCQNRGVVVSSSVAVTFRFPRPDGREAVAYRFEEDIITTVQASYSQKKLFLHLLDFQCVPASGRAGSSANLSVALRTEAKAVSNLTESRSESLQSSLRSLIATVGIPEVMSRLEVAFTALMNSKGLDLFEIINPEIITLDGCLLLQMDFGFPKHLLVDFLQSLS
P22687
200
1
37
train
8,184
CHEMBL1163116
CHEMBL305400
Oc1ccc(Oc2cccc(N(Cc3cccc(OC(F)(F)C(F)F)c3)CC(O)C(F)(F)F)c2)cc1
ACPKGASYEAGIVCRITKPALLVLNQETAKVVQTAFQRAGYPDVSGERAVMLLGRVKYGLHNLQISHLSIASSQVELVDAKTIDVAIQNVSVVFKGTLNYSYTSAWGLGINQSVDFEIDSAIDLQINTELTCDAGSVRTNAPDCYLAFHKLLLHLQGEREPGWLKQLFTNFISFTLKLILKRQVCNEINTISNIMADFVQTRAASILSDGDIGVDISVTGAPVITATYLESHHKGHFTHKNVSEAFPLRAFPPGLLGDSRMLYFWFSDQVLNSLARAAFQEGRLVLSLTGDEFKKVLETQGFDTNQEIFQELSRGLPTGQAQVAVHCLKVPKISCQNRGVVVSSSVAVTFRFPRPDGREAVAYRFEEDIITTVQASYSQKKLFLHLLDFQCVPASGRAGSSANLSVALRTEAKAVSNLTESRSESLQSSLRSLIATVGIPEVMSRLEVAFTALMNSKGLDLFEIINPEIITLDGCLLLQMDFGFPKHLLVDFLQSLS
P22687
3,500
1
36
train
8,185
CHEMBL1163116
CHEMBL305995
O=[N+]([O-])c1c(F)cccc1Oc1cccc(N(Cc2cccc(OC(F)(F)C(F)F)c2)CC(O)C(F)(F)F)c1
ACPKGASYEAGIVCRITKPALLVLNQETAKVVQTAFQRAGYPDVSGERAVMLLGRVKYGLHNLQISHLSIASSQVELVDAKTIDVAIQNVSVVFKGTLNYSYTSAWGLGINQSVDFEIDSAIDLQINTELTCDAGSVRTNAPDCYLAFHKLLLHLQGEREPGWLKQLFTNFISFTLKLILKRQVCNEINTISNIMADFVQTRAASILSDGDIGVDISVTGAPVITATYLESHHKGHFTHKNVSEAFPLRAFPPGLLGDSRMLYFWFSDQVLNSLARAAFQEGRLVLSLTGDEFKKVLETQGFDTNQEIFQELSRGLPTGQAQVAVHCLKVPKISCQNRGVVVSSSVAVTFRFPRPDGREAVAYRFEEDIITTVQASYSQKKLFLHLLDFQCVPASGRAGSSANLSVALRTEAKAVSNLTESRSESLQSSLRSLIATVGIPEVMSRLEVAFTALMNSKGLDLFEIINPEIITLDGCLLLQMDFGFPKHLLVDFLQSLS
P22687
100
1
39
train
8,186
CHEMBL1163116
CHEMBL308019
CCc1cc(Oc2cccc(N(Cc3cccc(OC(F)(F)F)c3)C[C@@H](O)C(F)(F)F)c2)ccc1Cl
ACPKGASYEAGIVCRITKPALLVLNQETAKVVQTAFQRAGYPDVSGERAVMLLGRVKYGLHNLQISHLSIASSQVELVDAKTIDVAIQNVSVVFKGTLNYSYTSAWGLGINQSVDFEIDSAIDLQINTELTCDAGSVRTNAPDCYLAFHKLLLHLQGEREPGWLKQLFTNFISFTLKLILKRQVCNEINTISNIMADFVQTRAASILSDGDIGVDISVTGAPVITATYLESHHKGHFTHKNVSEAFPLRAFPPGLLGDSRMLYFWFSDQVLNSLARAAFQEGRLVLSLTGDEFKKVLETQGFDTNQEIFQELSRGLPTGQAQVAVHCLKVPKISCQNRGVVVSSSVAVTFRFPRPDGREAVAYRFEEDIITTVQASYSQKKLFLHLLDFQCVPASGRAGSSANLSVALRTEAKAVSNLTESRSESLQSSLRSLIATVGIPEVMSRLEVAFTALMNSKGLDLFEIINPEIITLDGCLLLQMDFGFPKHLLVDFLQSLS
P22687
35
1
36
train
8,187
CHEMBL1163116
CHEMBL308423
OC(CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(Oc2ccc3c(c2)CCCC3)c1)C(F)(F)F
ACPKGASYEAGIVCRITKPALLVLNQETAKVVQTAFQRAGYPDVSGERAVMLLGRVKYGLHNLQISHLSIASSQVELVDAKTIDVAIQNVSVVFKGTLNYSYTSAWGLGINQSVDFEIDSAIDLQINTELTCDAGSVRTNAPDCYLAFHKLLLHLQGEREPGWLKQLFTNFISFTLKLILKRQVCNEINTISNIMADFVQTRAASILSDGDIGVDISVTGAPVITATYLESHHKGHFTHKNVSEAFPLRAFPPGLLGDSRMLYFWFSDQVLNSLARAAFQEGRLVLSLTGDEFKKVLETQGFDTNQEIFQELSRGLPTGQAQVAVHCLKVPKISCQNRGVVVSSSVAVTFRFPRPDGREAVAYRFEEDIITTVQASYSQKKLFLHLLDFQCVPASGRAGSSANLSVALRTEAKAVSNLTESRSESLQSSLRSLIATVGIPEVMSRLEVAFTALMNSKGLDLFEIINPEIITLDGCLLLQMDFGFPKHLLVDFLQSLS
P22687
90
1
39
train
8,188
CHEMBL1163116
CHEMBL308436
OC(CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(Oc2cccc(Cl)c2Cl)c1)C(F)(F)F
ACPKGASYEAGIVCRITKPALLVLNQETAKVVQTAFQRAGYPDVSGERAVMLLGRVKYGLHNLQISHLSIASSQVELVDAKTIDVAIQNVSVVFKGTLNYSYTSAWGLGINQSVDFEIDSAIDLQINTELTCDAGSVRTNAPDCYLAFHKLLLHLQGEREPGWLKQLFTNFISFTLKLILKRQVCNEINTISNIMADFVQTRAASILSDGDIGVDISVTGAPVITATYLESHHKGHFTHKNVSEAFPLRAFPPGLLGDSRMLYFWFSDQVLNSLARAAFQEGRLVLSLTGDEFKKVLETQGFDTNQEIFQELSRGLPTGQAQVAVHCLKVPKISCQNRGVVVSSSVAVTFRFPRPDGREAVAYRFEEDIITTVQASYSQKKLFLHLLDFQCVPASGRAGSSANLSVALRTEAKAVSNLTESRSESLQSSLRSLIATVGIPEVMSRLEVAFTALMNSKGLDLFEIINPEIITLDGCLLLQMDFGFPKHLLVDFLQSLS
P22687
30
1
37
train
8,189
CHEMBL1163116
CHEMBL337966
CC(C)Cc1cccc(CN(CC(O)C(F)(F)F)c2cccc(Oc3ccccc3)c2)c1
ACPKGASYEAGIVCRITKPALLVLNQETAKVVQTAFQRAGYPDVSGERAVMLLGRVKYGLHNLQISHLSIASSQVELVDAKTIDVAIQNVSVVFKGTLNYSYTSAWGLGINQSVDFEIDSAIDLQINTELTCDAGSVRTNAPDCYLAFHKLLLHLQGEREPGWLKQLFTNFISFTLKLILKRQVCNEINTISNIMADFVQTRAASILSDGDIGVDISVTGAPVITATYLESHHKGHFTHKNVSEAFPLRAFPPGLLGDSRMLYFWFSDQVLNSLARAAFQEGRLVLSLTGDEFKKVLETQGFDTNQEIFQELSRGLPTGQAQVAVHCLKVPKISCQNRGVVVSSSVAVTFRFPRPDGREAVAYRFEEDIITTVQASYSQKKLFLHLLDFQCVPASGRAGSSANLSVALRTEAKAVSNLTESRSESLQSSLRSLIATVGIPEVMSRLEVAFTALMNSKGLDLFEIINPEIITLDGCLLLQMDFGFPKHLLVDFLQSLS
P22687
540
1
32
train
8,190
CHEMBL1163116
CHEMBL338233
OC(CN(Cc1cccc(C(F)(F)F)c1)c1cccc(Cl)c1)C(F)(F)F
ACPKGASYEAGIVCRITKPALLVLNQETAKVVQTAFQRAGYPDVSGERAVMLLGRVKYGLHNLQISHLSIASSQVELVDAKTIDVAIQNVSVVFKGTLNYSYTSAWGLGINQSVDFEIDSAIDLQINTELTCDAGSVRTNAPDCYLAFHKLLLHLQGEREPGWLKQLFTNFISFTLKLILKRQVCNEINTISNIMADFVQTRAASILSDGDIGVDISVTGAPVITATYLESHHKGHFTHKNVSEAFPLRAFPPGLLGDSRMLYFWFSDQVLNSLARAAFQEGRLVLSLTGDEFKKVLETQGFDTNQEIFQELSRGLPTGQAQVAVHCLKVPKISCQNRGVVVSSSVAVTFRFPRPDGREAVAYRFEEDIITTVQASYSQKKLFLHLLDFQCVPASGRAGSSANLSVALRTEAKAVSNLTESRSESLQSSLRSLIATVGIPEVMSRLEVAFTALMNSKGLDLFEIINPEIITLDGCLLLQMDFGFPKHLLVDFLQSLS
P22687
12,000
1
26
train
8,191
CHEMBL1163116
CHEMBL338471
OC(CN(Cc1cccc(OC(F)(F)F)c1)Cc1cccc(OC(F)(F)F)c1)C(F)(F)F
ACPKGASYEAGIVCRITKPALLVLNQETAKVVQTAFQRAGYPDVSGERAVMLLGRVKYGLHNLQISHLSIASSQVELVDAKTIDVAIQNVSVVFKGTLNYSYTSAWGLGINQSVDFEIDSAIDLQINTELTCDAGSVRTNAPDCYLAFHKLLLHLQGEREPGWLKQLFTNFISFTLKLILKRQVCNEINTISNIMADFVQTRAASILSDGDIGVDISVTGAPVITATYLESHHKGHFTHKNVSEAFPLRAFPPGLLGDSRMLYFWFSDQVLNSLARAAFQEGRLVLSLTGDEFKKVLETQGFDTNQEIFQELSRGLPTGQAQVAVHCLKVPKISCQNRGVVVSSSVAVTFRFPRPDGREAVAYRFEEDIITTVQASYSQKKLFLHLLDFQCVPASGRAGSSANLSVALRTEAKAVSNLTESRSESLQSSLRSLIATVGIPEVMSRLEVAFTALMNSKGLDLFEIINPEIITLDGCLLLQMDFGFPKHLLVDFLQSLS
P22687
23,000
1
32
train
8,192
CHEMBL1163116
CHEMBL338700
OC(CN(Cc1cccc(C(O)(C(F)(F)F)C(F)(F)F)c1)c1cccc(Oc2ccccc2)c1)C(F)(F)F
ACPKGASYEAGIVCRITKPALLVLNQETAKVVQTAFQRAGYPDVSGERAVMLLGRVKYGLHNLQISHLSIASSQVELVDAKTIDVAIQNVSVVFKGTLNYSYTSAWGLGINQSVDFEIDSAIDLQINTELTCDAGSVRTNAPDCYLAFHKLLLHLQGEREPGWLKQLFTNFISFTLKLILKRQVCNEINTISNIMADFVQTRAASILSDGDIGVDISVTGAPVITATYLESHHKGHFTHKNVSEAFPLRAFPPGLLGDSRMLYFWFSDQVLNSLARAAFQEGRLVLSLTGDEFKKVLETQGFDTNQEIFQELSRGLPTGQAQVAVHCLKVPKISCQNRGVVVSSSVAVTFRFPRPDGREAVAYRFEEDIITTVQASYSQKKLFLHLLDFQCVPASGRAGSSANLSVALRTEAKAVSNLTESRSESLQSSLRSLIATVGIPEVMSRLEVAFTALMNSKGLDLFEIINPEIITLDGCLLLQMDFGFPKHLLVDFLQSLS
P22687
420
1
38
train
8,193
CHEMBL1163116
CHEMBL338797
OC(CN(Cc1cccc(OC(F)(F)F)c1)c1cccc(F)c1)C(F)(F)F
ACPKGASYEAGIVCRITKPALLVLNQETAKVVQTAFQRAGYPDVSGERAVMLLGRVKYGLHNLQISHLSIASSQVELVDAKTIDVAIQNVSVVFKGTLNYSYTSAWGLGINQSVDFEIDSAIDLQINTELTCDAGSVRTNAPDCYLAFHKLLLHLQGEREPGWLKQLFTNFISFTLKLILKRQVCNEINTISNIMADFVQTRAASILSDGDIGVDISVTGAPVITATYLESHHKGHFTHKNVSEAFPLRAFPPGLLGDSRMLYFWFSDQVLNSLARAAFQEGRLVLSLTGDEFKKVLETQGFDTNQEIFQELSRGLPTGQAQVAVHCLKVPKISCQNRGVVVSSSVAVTFRFPRPDGREAVAYRFEEDIITTVQASYSQKKLFLHLLDFQCVPASGRAGSSANLSVALRTEAKAVSNLTESRSESLQSSLRSLIATVGIPEVMSRLEVAFTALMNSKGLDLFEIINPEIITLDGCLLLQMDFGFPKHLLVDFLQSLS
P22687
12,000
1
27
train
8,194
CHEMBL1163116
CHEMBL339447
CC(C)Oc1cccc(CN(CC(O)C(F)(F)F)c2cccc(Oc3ccccc3)c2)c1
ACPKGASYEAGIVCRITKPALLVLNQETAKVVQTAFQRAGYPDVSGERAVMLLGRVKYGLHNLQISHLSIASSQVELVDAKTIDVAIQNVSVVFKGTLNYSYTSAWGLGINQSVDFEIDSAIDLQINTELTCDAGSVRTNAPDCYLAFHKLLLHLQGEREPGWLKQLFTNFISFTLKLILKRQVCNEINTISNIMADFVQTRAASILSDGDIGVDISVTGAPVITATYLESHHKGHFTHKNVSEAFPLRAFPPGLLGDSRMLYFWFSDQVLNSLARAAFQEGRLVLSLTGDEFKKVLETQGFDTNQEIFQELSRGLPTGQAQVAVHCLKVPKISCQNRGVVVSSSVAVTFRFPRPDGREAVAYRFEEDIITTVQASYSQKKLFLHLLDFQCVPASGRAGSSANLSVALRTEAKAVSNLTESRSESLQSSLRSLIATVGIPEVMSRLEVAFTALMNSKGLDLFEIINPEIITLDGCLLLQMDFGFPKHLLVDFLQSLS
P22687
350
1
32
train
8,195
CHEMBL1163116
CHEMBL339675
OC(CN(Cc1ccc2c(c1)OC(F)(F)C(F)(F)O2)c1cccc(Oc2ccccc2)c1)C(F)(F)F
ACPKGASYEAGIVCRITKPALLVLNQETAKVVQTAFQRAGYPDVSGERAVMLLGRVKYGLHNLQISHLSIASSQVELVDAKTIDVAIQNVSVVFKGTLNYSYTSAWGLGINQSVDFEIDSAIDLQINTELTCDAGSVRTNAPDCYLAFHKLLLHLQGEREPGWLKQLFTNFISFTLKLILKRQVCNEINTISNIMADFVQTRAASILSDGDIGVDISVTGAPVITATYLESHHKGHFTHKNVSEAFPLRAFPPGLLGDSRMLYFWFSDQVLNSLARAAFQEGRLVLSLTGDEFKKVLETQGFDTNQEIFQELSRGLPTGQAQVAVHCLKVPKISCQNRGVVVSSSVAVTFRFPRPDGREAVAYRFEEDIITTVQASYSQKKLFLHLLDFQCVPASGRAGSSANLSVALRTEAKAVSNLTESRSESLQSSLRSLIATVGIPEVMSRLEVAFTALMNSKGLDLFEIINPEIITLDGCLLLQMDFGFPKHLLVDFLQSLS
P22687
12,000
1
36
train
8,196
CHEMBL1163116
CHEMBL340167
Cc1cccc(N(Cc2cccc(C(F)(F)F)c2)CC(O)C(F)(F)F)c1
ACPKGASYEAGIVCRITKPALLVLNQETAKVVQTAFQRAGYPDVSGERAVMLLGRVKYGLHNLQISHLSIASSQVELVDAKTIDVAIQNVSVVFKGTLNYSYTSAWGLGINQSVDFEIDSAIDLQINTELTCDAGSVRTNAPDCYLAFHKLLLHLQGEREPGWLKQLFTNFISFTLKLILKRQVCNEINTISNIMADFVQTRAASILSDGDIGVDISVTGAPVITATYLESHHKGHFTHKNVSEAFPLRAFPPGLLGDSRMLYFWFSDQVLNSLARAAFQEGRLVLSLTGDEFKKVLETQGFDTNQEIFQELSRGLPTGQAQVAVHCLKVPKISCQNRGVVVSSSVAVTFRFPRPDGREAVAYRFEEDIITTVQASYSQKKLFLHLLDFQCVPASGRAGSSANLSVALRTEAKAVSNLTESRSESLQSSLRSLIATVGIPEVMSRLEVAFTALMNSKGLDLFEIINPEIITLDGCLLLQMDFGFPKHLLVDFLQSLS
P22687
10,000
1
26
train
8,197