Datasets:
Zhaohan-Meng
/
InteractBind

Dataset card Data Studio Files
xet
 Community
1
pubchem_id
string
uniprot_id
string
selfies
string
smiles
string
saprot
string
fasta
string
att_site
string
label
int64
affinity
float64
Hydrogen bonding_binding_site
string
Salt Bridges_binding_site
string
π–π Stacking_binding_site
string
Cation–π_binding_site
string
Hydrophobic_binding_site
string
Van der Waals_binding_site
string
Overall_binding_site
string
174
Q9Y2J2
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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EDLRLHLLLNTSVTCNDGSPAGYYLKESRGSRRWLLFLEGGWYCFNRENCDSRYDTMRRLMSSRDWPRTRTGTGILSSQPEENPYWWNANMVFIPYCSSDVWSGASSKSEKNEYAFMGALIIQEVVRELLGRGLSGAKVLLLAGSSAGGTGVLLNVDRVAEQLEKLGYPAIQVRGLADSGWFLDNKQYRHTDCVDCAPTEAIRRGIRYWNGVVPERCRRQFQEGEEWNCFFGYKVYPTLRSPVFVVQWLFDEAQLTVDNVHLPVQEGLRLYIQNLGRELRHTLKDVPASFAPACLSHEIIIRSHWTDVQVKGTSLPRALH...
6TUZ_1_k12
0
-2.9
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177
Q09472
[CH1][=Branch1][C][=OH0][CH3]
CC=O
HdKpLpLvHvQvLvLvQpDdSd
HKLLHQLLQDS
2YJA_1_k12
0
-1.6
[0,1,0,1,0,0,0,0,0,0,0]
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[0,0,0,1,0,0,0,0,0,0,0]
[0,1,1,1,0,0,0,0,0,0,0]
[0,1,1,1,0,0,0,0,0,0,0]
174
P13751
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6UZS_2_k12
0
-2.9
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174
P11838
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6VS7_3_k12
0
-2.2
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135411
P0DTC1
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6FX0_2_k12
1
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s666
Q9HVZ9
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NC1=C2NCN([C@@H]3O[C@@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)C2NCN1
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7U35_2_k12
1
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753
P01874
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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2W59_1_k12
0
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LWPAPNEEQVTCLKMYFGHSSFKPVQWKVIHSVLEERRDNVAVMATGYGKSLCFQYPPVYVGKIGLVISPLISLMEDQVLQLKMSNIPACFLGSAQSENVLTDIKLGKYRIVYVTPEYCSGNMGLLQQLEADIGITLIAVDEAHCISEWGHDFRDSFRKLGSLKTALPMVPIVALTATASSSIREDIVRCLNLRNPQITCTGFDRPNLYLEVRRKTGNILQDLQPFLVKTSSHWEFEGPTIIYCPSRKMTQQVTGELRKLNLSCGTYHAGMSFSTRKDIHHRFVRDEIQCVIATIAFGMGINKADIRQVIHYGAPKDMES...
7GQS_2_k12
1
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124918512
P84751
[C@@H1][NH0][Branch1][C][CH3][C@H1][Branch2][Ring1][P][CH2][C@H1][Branch2][Ring1][C][OH0][CH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH1][CH0][Branch1][Ring1][OH0][H][=CH1][Ring1][Branch2][C@@H1][Ring2][Ring1][C][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][Ring2][Ring1][Branch2]
CN1[C@H]2CC[C@H]1[C@@H](C(=O)O)[C@@H](OC(=O)c1cccc(O)c1)C2
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EVTLQESGGGLVQPGGSMKLSCAASGFTFSDAWVDWVRQSPGKGLEWVAEIRNKANNHATKYTESVKGRFTISRDDSKSSVYLQMNSLRAEDTGIYYCTSVPQLGRGFAYWGQGTLVTVSAASTTPPSVYPLAPGSGGAGSMVTLGCLVKGYFPEPVTVTWNSGALSSGVHTFPAVLQSDLYTLSSSVTVPSSTWPSQTVTCNVAHPASSTQVDKKIVPKDIVMTQAAPSVPVTPGESVSISCRSSKSLLHSNGYTYLHWFLQRPGQSPQLLIYRVSNLASGVPDRFSGSGSGTAFTLRFSRVEAEDVGVYYCMQHLEYP...
1RIV_1_k12
1
-9.3
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6228
Q8N6T7
[NH0][Branch1][C][CH3][Branch1][C][CH3][CH1][=OH0]
CN(C)C=O
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1OC7_3_k12
0
-1.8
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5287717
Q96LA8
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6I1F_1_k12
1
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8172
P09788
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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6TEQ_7_k12
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77879
Q03133
[CH3][PH0][Branch1][Ring1][OH0][H][OH0][H]
CP(O)O
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5D3Z_1_k12
0
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s581
P11838
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5QBR_2_k12
1
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87203
370899
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O=C1Nc2ccc(Cl)cc2C1=O
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5G4Q_1_k12
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444205
P49841
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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ATSGSCKGRCFELQEVGPPDCRCDNLCKSYSSCCHDFDELCLKTARGWECTKDRCGEVRNEENACHCSEDCLSRGDCCTNYQVVCKGESHWVDDDCEEIKVPECPAGFVRPPLIIFSVDGFRASYMKKGSKVMPNIEKLRSCGTHAPYMRPVYPTKTFPNLYTLATGLYPESHGIVGNSMYDPVFDASFHLRGREKFNHRWWGGQPLWITATKQGVRAGTFFWSVSIPHERRILTILQWLSLPDNERPSVYAFYSEQPDFSGHKYGPFGPEMTNPLREIDKTVGQLMDGLKQLRLHRCVNVIFVGDHGMEDVTCDRTEFL...
5L0K_3_k12
0
-4.8
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174
Q96PN6
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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8COT_3_k12
0
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s258
O02705
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NC1=C2NCN([C@@H]3O[C@@H](C[C@@H](N)CC[C@H](N)C(=O)O)[C@@H](O)[C@H]3O)C2NCN1
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QSMMLDRIRVVLVNTSHPGNIGGAARAMKNMGLSQLVLVQPESFPHGDAVARASGATDILDAARVVDTLEEALSGCSVVLGTSARDRRIPWPLLDPRECATTCLEHLEANGEVALVFGREYAGLTNEELQRCQFHVHIPSDPEFGSLNLAAAVQVLTYEVRMAWLAAQGKLYFQSMMLDRIRVVLVNTSHPGNIGGAARAMKNMGLSQLVLVQPESFPHGDAVARASGATDILDAARVVDTLEEALSGCSVVLGTSARDRRIPWPLLDPRECATTCLEHLEANGEVALVFGREYAGLTNEELQRCQFHVHIPSDPEFGSL...
5GM8_1_k12
1
-9.1
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64960
Q7ZZ03
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O
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1XC9_2_k12
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284
P72525
[CH1][=Branch1][C][=OH0][OH0][H]
O=CO
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8QMB_3_k12
0
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753
P9WIL5
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3IOE_1_k12
0
-4.5
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4S2C_2_k12
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s48
P0ABQ6
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4OM8_4_k12
1
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753
P29473
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3N6C_1_k12
0
-3.9
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8117
P13249
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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4EGX_1_k12
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4867
Q99IB8
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OCCOCCOCCOCCOCCOCCOCCOCCOCCO
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5QJ0_3_k12
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444279
Q02127
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6J3C_4_k12
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679
P06126
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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7FXU_2_k12
0
-2.3
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17472
P9WFX5
[OH0][Branch1][O][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCOCCOCCO
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NIDKGIFPKAFCKIIPDILGGDPEYCNIMHADGAGTKSSLAYMYWKETGDLSVWKGIAQDALIMNIDDLLCVGAVDNILVSSTIGRNKLLVPGEVISAIINGTDELLAELREMGVGCYATGGETADVGDLVRTIIVDSTVTCRMKRSDVIDNKNIQGGDVIVGLASSGQATYEKEYNGGMGSNGLTSARHDVFSKYLAKKYPESYDAAVPKELVYSGGLKLTDKIEELGIDAGKMVLSPTRTYAPVIKVLLDKLRSQIHGMVHCSGGAQTKVMHFVENKRVTKDNLFPIPPLFRTIQEQSGTDWSEMYKVFNMGHRMEIY...
3MDO_1_k12
0
-4.1
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176
P06820
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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HMKKILLVFGTRPEAIKMAPLVRALKARADVDAKVCVTAQHRQMLDQVLSLFDIEPDYDLDLMRQGQTLSDVTTGILHAIGAVFDDLRPDIVLVHGDTTTTLAVSLAAFYRYLPIGHVEAGLRSGDIWSPWPEELNRRVTDAVSSWHFAPTGQARDNLLSEGVPVGSVVMTGNTVIDALHDVKHMLERDDALSREVAARFPFLDPTARMVLITGHRRESFGEPFRNFCEALRTLAHRYRDAQFVYPLHLNPNVREPALALLGGEANIYLIEPQEYLAFVYLMSRSHFIITDSGGIQEEGPALGKPVLVTRDTTERPEAIR...
5DLD_1_k12
0
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s920
Q91X43
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6TNH_1_k12
1
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447053
P60016
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C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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6I3F_4_k12
0
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706
P00374
[CH1][=Branch2][Ring1][Ring2][=CH0][Branch1][C][CH3][CH2][CH2][CH1][=CH0][Branch1][C][CH3][CH2][CH2][CH1][=CH0][Branch1][C][CH3][CH3][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H]
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2F0Y_1_k12
1
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17802288
P77258
[NH0][Branch1][C][H][CH1][Branch1][O][NH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][CH2][CH3][H][CH1][=CH1][CH1][=CH1][Ring1][=N]
CCC(=O)NC1C=CC=CN1
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8HV4_1_k12
0
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439709
P08337
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OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O
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7WW7_1_k12
0
-3.2
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8182
P36837
[CH2][Branch1][=Branch1][CH2][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCC
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QQPRPFFMIFFVELWERFGYYGVQGVLAVFFVKQLGFSQEQAFVTFGAFAALVYGLISIGGYVGDHLLGTKRTIVLGALVLAIGYFMTGMSLLKPDLIFIALGTIAVGNGLFKANPASLLSKCYPPKDPRLDGAFTLFYMSINIGSLIALSLAPVIADRFGYSVTYNLCGAGLIIALLVYIACRGMVKDIGSEPDFRPMSFSKLLYVLLGSVVMIFVCAWLMHNVEVANLVLIVLSIVVTIIFFRQNKMFVAFVLMLEAVVFYILYAQMPTSLNFFAINNVHHEILGFSINPVSFQALNPFWVVLASPILAGILSMPMKF...
8B1G_4_k12
0
-4
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1234600
P29474
[CH0][Branch1][O][NH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][CH2][CH3][H][=CH1][CH1][=CH0][Branch1][C][CH3][CH1][=CH0][Ring1][=N][OH0][H]
CCC(=O)Nc1ccc(C)cc1O
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DLRLHLLLNTSVTCNDGSPAGYYLKESRGSRRWLLFLEGGWYCFNRENCDSRYDTMRRLMSSRDWPRTRTGTGILSSQPEENPYWWNANMVFIPYCSSDVWSGASSKSEKNEYAFMGALIIQEVVRELLGRGLSGAKVLLLAGSSAGGTGVLLNVDRVAEQLEKLGYPAIQVRGLADSGWFLDNKQYRPTEAIRRGIRYWNGVVPERCRRQFQEGEEWNCFFGYKVYPTLRSPVFVVQWLFDEAQLTVDNVHVQEGLRLYIQNLGRELRHTLKDVPASFAPACLSHEIIIRSHWTDVQVKGTSLPRALHCWDRSLPLKGC...
7BCI_1_k12
2
-6.7
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444205
P56373
[CH2][C@H1][Branch1][#Branch2][NH0][Branch1][=Branch1][CH0][=Branch1][C][=OH0][CH3][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring2][Ring1][C]
CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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DLRLHLLLNTSVTCNDGSPAGYYLKESRGSRRWLLFLEGGWYCFNRENCDSRYDTMRRLMSSRDWPRTRTGTGILSSQPEENPYWWNANMVFIPYCSSDVWSGASSKSEKNEYAFMGALIIQEVVRELLGRGLSGAKVLLLAGSSAGGTGVLLNVDRVAEQLEKLGYPAIQVRGLADSGWFLDNKQYRHPTEAIRRGIRYWNGVVPERCRRQFQEGEEWNCFFGYKVYPTLRSPVFVVQWLFDEAQLTVDNVHLPVQEGLRLYIQNLGRELRHTLKDVPASFAPACLSHEIIIRSHWTDVQVKGTSLPRALHCWDRSLHT...
7B87_3_k12
0
-3.9
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64960
P07984
[CH2][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring1][#C]
OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O
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1UP3_1_k12
2
-5.2
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61265
P49187
[NH0][Branch1][=Branch1][CH0][Branch1][C][CH3][=OH0][Branch1][C][H][CH2][CH2][CH2][CH3]
CCCCNC(C)=O
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7RJL_1_k12
0
-4.5
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753
P50120
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6WP2_1_k12
0
-2.9
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8117
P01903
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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6W65_4_k12
0
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169410436
Q9H999
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O=C(O)c1ccc(F)cc1Nc1cccc(-c2ccccc2)c1
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8POJ_1_k12
1
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8200
Q01781
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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7KH4_2_k12
0
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174
P0AEX9
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
IdEdEpGlKeLfVeIeWeIdNaGpDlKfGlYqNvGlLlAlEvVlGqKvKvFlEcKvDvTpGvIhKhVyThVyEdHhPdDpKpLlElEvKvFcPlQqVpAlAlTpGqDdGhPgDqIkIyFkWdAwHlDqRsFvGqGqYcAvQlSlGvLfLfAdEfIdTdPdAdApAvFlQvDvKqLfYdPpFvTqWqDvAsVqRdYhNpGnKtLrIfAwYaPfIwAfVkEkAwLkSwLkIkYfNfKcDvLvLpPvNdPaPaKqTaWpEvEcIqPvAvLvDqKvEvLvKvAvKvGqKaSaAaLeMdFeNaLlQlEfPvYlFqTlWqPlLqIl...
IEEGKLVIWINGDKGYNGLAEVGKKFEKDTGIKVTVEHPDKLEEKFPQVAATGDGPDIIFWAHDRFGGYAQSGLLAEITPAAAFQDKLYPFTWDAVRYNGKLIAYPIAVEALSLIYNKDLLPNPPKTWEEIPALDKELKAKGKSALMFNLQEPYFTWPLIAADGGYAFKYAAGKYDIKDVGVDNAGAKAGLTFLVDLIKNKHMNADTDYSIAEAAFNKGETAMTINGPWAWSNIDTSAVNYGVTVLPTFKGQPSKPFVGVLSAGINAASPNKELAKEFLENYLLTDEGLEAVNKDKPLGAVALKSYEEELAKDPRIAATM...
5T05_1_k12
0
-2.7
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753
Q9BYP7
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
GdLqEvEvKcKqEvNqKqQeLaTeYeTeTdVaKaDfIqGpDaMlNqPqHlVaYpGpGgSfMlSaAvElSvMqIfYwEfPfLqVwRaNqTfKvDvGgIiKaPgLdLqAfKhKdWwDdVaSdEpDqGqKfTkYiTkFtHqLgRdDfDqVfKaFwHlDvGrThPgFdDwAqDvAqVqKqKlNlIlDvAqVsQlEvNvKcKlLnHvSvWlLpKpIqSsTvLfIfDdNgVkKdVdKpDdKgYrTmViEmLtNgLgKnEgAhYaQvPcAvLsAlEsLsAnMdPsRdPdYrViFtVdSdPcKvDqFaKdNvGsThTdKpDvGhVtKn...
GLEEKKENKQLTYTTVKDIGDMNPHVYGGSMSAESMIYEPLVRNTKDGIKPLLAKKWDVSEDGKTYTFHLRDDVKFHDGTPFDADAVKKNIDAVQENKKLHSWLKISTLIDNVKVKDKYTVELNLKEAYQPALAELAMPRPYVFVSPKDFKNGTTKDGVKKFDGTGPFKLGEHKKDESADFNKNDQYWGEKSKLNKVQAKVMPAGETAFLSMKKGETNFAFTDDRGTDSLDKDSLKQLKDTGDYQVKRSQPMNTKMLVVNSGKKDNAVSDKTVRQAIGHMVNRDKIAKEILDGQEKPATQLFAKNVTDINFDMPTRKYDL...
5YHG_2_k12
0
-3.6
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753
P00488
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
SdGqAvKvLqLcQpIqLfNvVkRdVkVaGaSdGdEqRaVeVeVeLeSeHeGaFaGlTaDfQqScAlWlSvRlVqLvPvYlLpTrRpDpHyRtVyViLyYtDgLqVcCqAwGlSvVgNdPvDvHpFdDdFlRvRqYpDlNaLlDvAsYsVlDvDnLvLvAsInLcDvAvLvRvIqPqRaChAaFyVeGyHaShVvSgAlMvIsGvIlLvAnScIlRvRrPvDrLhFhAqKeLyVeLyIaGlAdSfPqRaFqLdNaDdSvDpYrHhGqGqFdEhLpEvEvIvQvQvVlFlDvAcMlGvApNpYvSlAvWsAlTlGvYvAlPc...
SGAKLLQILNVRVVGSGERVVVLSHGFGTDQSAWSRVLPYLTRDHRVVLYDLVCAGSVNPDHFDFRRYDNLDAYVDDLLAILDALRIPRCAFVGHSVSAMIGILASIRRPDLFAKLVLIGASPRFLNDSDYHGGFELEEIQQVFDAMGANYSAWATGYAPLAVGADVPAAVQEFSRTLFNMRPDISLHVCQTVFKTDLRGVLGMVRAPCVVVQTTRDVSVPASVAAYLKAHLGGRTTVEFLQTEGHLPHLSAPSLLAQVLRRALARY
6AP8_1_k12
0
-3.2
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s578
Q08AH3
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NC1=C2NCN([C@@H]3O[C@@H]4CO[P@@](=O)(O)O[C@H]4[C@H]3O)C2NCN1
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1O3S_1_k12
1
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11005
P00520
[CH2][Branch1][O][CH2][CH2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCCCC(=O)O
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1OPK_3_k12
2
-5.8
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174
Q9BQB6
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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2HQ7_1_k12
0
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753
P9WPX7
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
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7A40_1_k12
0
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176
P9WQD9
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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6MBJ_3_k12
0
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s601
P04058
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COC1=CNCC(C2=c3cc(C)c(=O)[nH]c3=C(NC3CCNCC3)NC2)=C1
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5A5R_2_k12
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7048819
P30556
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O[C@@H]1[C@H](O)[C@H](O)OC[C@@H]1O
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3WW1_1_k12
0
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14257
Q8DIF8
[CH2][Branch1][=Branch1][CH2][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCC
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RIPLWIVATVAGMGVIVIVGLFFYGAYAGLGSSL
2AXT_1_k12
0
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62551
P22756
[CH2][Branch1][=Branch2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCOCCO
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2QS1_1_k12
0
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s577
P0DTC2
[NH0][Branch1][C][H][CH2][CH0][=CH0][Branch1][Branch2][NH0][Branch1][C][H][CH2][Ring1][Branch2][CH1][=CH1][NH0][Ring1][Branch2][CH1][CH0][Branch1][C][BrH0][=CH1][NH0][Branch1][C][H][CH2][NH0][Ring1][Branch2][H]
BrC1=CNCNC1n1ccc2c1CNCN2
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7UP8_1_k12
2
-6.2
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176
Q96AP4
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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6FGE_6_k12
0
-3.2
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137088
P12945
[CH1][Branch1][Ring1][OH0][H][=CH1][OH0][H]
OC=CO
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6O2X_1_k12
0
-2.2
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s593
Q96T66
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1NUT_1_k12
1
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5255123
P68400
[NH0][Branch1][C][H][CH2][CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][=CH1][CH1][=CH1][Ring1][O]
O=C(O)C1=CC=CNC1
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SGPVPSRARVYTDVNTHRPREYWDYESHVVEWGNQDDYQLVRKLGRGKYSEVFEAINITNNEKVVVKILKPVKKKKIKREIKILENLRGGPNIITLADIVKDPVSRTPALVFEHVNNTDFKQLYQTLTDYDIRFYMYEILKALDYCHSMGIMHRDVKPHNVMIDHEHRKLRLIDWGLAEFYHPGQEYNVRVASRYFKGPELLVDYQMYDYSLDMWSLGCMLASMIFRKEPFFHGHDNYDQLVRIAKVLGTEDLYDYIDKYNIELDPRFNDILGRHSRKRWERFVHSENQHLVSPEALDFLDKLLRYDHQSRLTAREAMEH...
3WAR_2_k12
2
-5.8
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92294595
P01920
[C@@H1][C@H1][Branch1][=N][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][NH0][Ring1][#Branch1][H][C@H1][Branch1][N][CH2][CH2][CH2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][SH0][CH2][Ring2][Ring1][Ring2]
O=C(O)CCCCC[C@@H]1SC[C@H]2NC(=O)N[C@H]12
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GITGTWYNQLGSTFIVTAGADGALTGTYESAVGNAESRYVLTGRYDSAPATDGSGTALGWTVAWKNNYRNAHSATTWSGQYVGGAEARINTQWLLTSGTTEANAWKSTLVGHDTFTKVK
1LCW_1_k12
1
-7.3
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15788093
A0A075TRK9
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O=S1(=O)NC(O)c2ccccc21
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4RIV_1_k12
2
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753
P00489
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OCC(O)CO
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4M0C_1_k12
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444205
Q16775
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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7EJZ_1_k12
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174
P22734
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4N9W_1_k12
0
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8117
P81460
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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ADTIVAVELDTYPNTDIGDPSYPHIGIDIKSVRSKKTAKWNMQNGKVGTAHIIYNSVGKRLSAVVSYPNGDSATVSYDVDLDNVLPEWVRVGLSASTGLYKETNTILSWSFTSKLKSNHETNALHFVFNQFSKDQKDLILQGDATTGTDGNLELTRVSSNGSPQGNSVGRALFYAPVHIWESSAVVASFDATFTFLIKSSDSHPADGIAFFISNIDSSIPSGSTGRLLGLFPDAN
5BYN_2_k12
0
-2.4
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s193
Q9BXU0
[CH0][Branch2][Ring1][Branch2][CH0][Branch2][Ring1][Ring1][NH0][Branch1][C][H][C@][Branch1][C][CH3][C@@][Branch1][C][CH3][Branch1][C][CH3][CH2][Ring1][=Branch1][=OH0][=CH1][CH0][=CH1][CH1][=CH1][NH0][Ring1][Branch1][CH2][NH0][Ring2][Ring1][Ring1][H]
CC1(C)C[C@]1(C)NC(=O)C1=Cc2cccn2CN1
MdRaHdRdTdLcSvSgScPvAqLqWkAdSkIdPfCdPaRvSlEqLaRdLcDvLlVeLvAqSlGpQqSaFlRfWwKdEdQpSdPpAqHkWiSwGgVdLdAaDlQwViWwTiLwTgQdTdErDgQiLiYmCiTgVtYdRqGaDpDpSdQdVrShRhPdTdLpEvErLvEvTvLvHcKlYfFqQvLsDvVdSdLqAvQvLlYlSvHlWlAvSvVlDdSvHvFsQvRvVqAcQvKvFpQgGrVfRfLfLtRaQgDaPlTlEnClLqFlSlFlIlClSpSpNpNhNdIsAvRvIsTsGqMlVqEqRqLqCqQvApFqGfPaRwLh...
MRHRTLSSSPALWASIPCPRSELRLDLVLASGQSFRWKEQSPAHWSGVLADQVWTLTQTEDQLYCTVYRGDDSQVSRPTLEELETLHKYFQLDVSLAQLYSHWASVDSHFQRVAQKFQGVRLLRQDPTECLFSFICSSNNNIARITGMVERLCQAFGPRLIQLDDVTYHGFPNLHALAGPEAETHLRKLGLGYRARYVRASAKAILEEQGGPAWLQQLRVAPYEEAHKALCTLPGVGAKVADCICLMALDKPQAVPVDVHVWQIAHRDYGWHPKGPSPLANKELGNFFRNLWGPYAGWAQAVLFSADL
7ZG3_1_k12
1
-7.7
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s657
P42556
[CH2][Branch1][=Branch2][CH1][=CH1][CH2][CH2][CH1][=CH1][CH2][CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCC=CCCC=CCCCCCCCCCC
TdIlEvNpTfVdNdSdVlEvNqLqFqDdTwYaKdLlNdDpTqIdTiLfKrNgRqIeLeMaAdPaLdTfRqCqMpAaDdApNvLlVaPaTdDvDlMnVlAvYlYlAlRlRlAqEvAgGsLeIyIeSyEhAeTaIeIlRdPqDlAqQaGqYdPhNsThPhGhIqFpTdQpArQnIlAqGrWlRlKsVnTqDvAsVsHvAvNsGvGhKaIyFaVyQeLyWfHgTaGaRqVnAhHaPcHvFrFpGvGnGdDfVrLhAaPqSaAqQqKhIfEaGdSaVrPpRpMdRdEpLrTtYgVhTgPgKdArVdTdVvEvDsIlQvGvLvVl...
TIENTVNSVENLFDTYKLNDTITLKNRILMAPLTRCMADANLVPTDDMVAYYARRAEAGLIISEATIIRPDAQGYPNTPGIFTQAQIAGWRKVTDAVHANGGKIFVQLWHTGRVAHPHFFGGGDVLAPSAQKIEGSVPRMRELTYVTPKAVTVEDIQGLVRDYAKAAENVIEAGFDGVEIHGANGYLIDQFLHHDSNRRTDEYGGTPVNMSRFALEVVDAIIARIGHDRTGLRISPGAYFNMASDSRDRVVFDYLLPELEKRDLAFVHIGIFDDSIEFDYLGGTASSYVRAHYGKTLVGVGSYSAETASKAIAEDKFDLI...
5K1W_3_k12
2
-5.4
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753
Q97U96
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
EdEdIdIpWqEqSaLkSeVkDaVwGdSaQdGdNaPqGaIwViEkYmKwGiVaDrTqKnTpGlEhVtLdFdEiRdEdPiIqPgItGdTgNrNlMlGrElFlLlArIvVlHvGvLqRvYvLcKvEvRvNvShRqKhPaIyYeSyDqSdQpTqAnIvKvWcVlKvDvKlKhArKpSdTpLdVdRdNdEpEsTcApLvIsWvKvLsVsDvEvAsEsEvWvLsNvTvHdTdYdEpThPhIyLdKyWdQpTcDvKvWpGnEdIrKsArDdYpGpRpKd
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6DOF_2_k12
0
-2.8
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15295
P50053
[CH0][Branch1][O][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][H][=CH1][CH1][=CH1][CH1][=CH1][Ring1][N]
O=P(O)(O)c1ccccc1
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5K4M_1_k12
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31291
P30387
[CH2][Branch1][Branch2][CH2][CH2][CH2][CH2][CH2][CH1][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
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7WJ3_2_k12
2
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439680
Q99640
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1BQP_2_k12
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90655273
Q9H790
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4YA9_3_k12
0
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s756
Q55434
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4BWI_2_k12
1
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s755
P0C0Y9
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COC(C)(C)CCCC(C)CCCC(C)CCC=C(C)CC=CCC(C)CCCC(C)CCCC(C)CCCC(C)C
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2J8D_5_k12
1
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1032
Q92974
[CH0][=Branch1][C][=OH0][Branch1][Ring1][CH2][CH3][OH0][H]
CCC(=O)O
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DKNELVQKAKLAEQAERYDDMAACMKSVTEQGAELSNEERNLLSVAYKNVVGARRSSWRVVSSIEQKTEGAEKKQQMAREYREKIETELRDICNDVLSLLEKFLIPNASQAESKVFYLKMKGDYYRYLAEVAAGDDKKGIVDQSQQAYQEAFEISKKEMQPTHPIRLGLALNFSVFYYEILNSPEKACSLAKTAFDEAIAELDTLSEESYKDSTLIMQLLRDNLTLWTS
3NKX_1_k12
0
-2.7
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1567
Q57834
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
OCCS
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DEFEMIKRNTSEIISEEELREVLKKDEKSAIIGFEPSGKIHLGHYLQIKKMIDLQNAGFDIIILLADLFAYLNQKGELDEIRKIGDYNKKVFEAMGLKAKYVYGSSFMLDKDYTLNVYRLALKTTLKRARRSMELIAREDENPKVAEVIYPIMQVNPLHYEGVDVAVGGMEQRKIHMLARELLPKKVVCIHNPVLTGLDGEGKMSSSKGNFIAVDDSPEEIRAKIKKAYCPAGVVEGNPIMEIAKYFLEYPLTIKRPEKFGGDLTVNSYEELESLFKNKELHPMDLKNAVAEELIKILEPIRKRLLEH
3D6V_2_k12
0
-2.5
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s2
P14749
[NH0][Branch1][=C][CH2][CH2][S@@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H][CH2][CH2][NH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][Ring2][Ring1][Ring1]
OCCN1CCN(CCS(O)(O)O)CC1
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3A21_3_k12
0
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753
P29473
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4UPQ_1_k12
0
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1567
P00720
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
OCCS
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4I7L_4_k12
0
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s1048
Q91MA7
[OH0][Branch2][Ring1][#C][CH0][=CH0][Branch1][Ring1][CH2][CH3][NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH1][Ring1][=N][NH0][Branch1][C][H][H][CH2][CH2][CH2][OH0][CH0][=CH0][Branch1][=Branch2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH1][=CH1][CH1][=CH1][Ring1][N]
CCC1=C(OCCCOc2ccccc2CCC(=O)O)C(N)NC(N)N1
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SMRLIWAQSTSGIIGRDNSIPWRLPEDLARFKEMTMGHPVVMGRLTWESLPASVRPLPGRRNIVVTRDADYRAEGAEVVTDLPDEPDAWVIGGAQIYAMALARADRCEVTEVDIALTPLDGDARAPVLDDSWVATTGEWQTSTSGLRFRFCSYRR
6CXM_2_k12
1
-8.6
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176
P9WHE9
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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ASGVRLAIVASSWHGKICDALLDGARKVAAGCGLDDPTVVRVLGAIEIPVVAQELARNHDAVVALGVVIRGQTPHFDYVCDAVTQGLTRVSLDSSTPIANGVLTTNTEEQALDRAGLPTSAEDKGAQATVAALATALTLRELRAHSDASGVRLAIVASSWHGKICDALLDGARKVAAGCGLDDPTVVRVLGAIEIPVVAQELARNHDAVVALGVVIRGQTPHFDYVCDAVTQGLTRVSLDSSTPIANGVLTTNTEEQALDRAGLPTSAEDKGAQATVAALATALTLRELRAHS
1W19_4_k12
0
-2.9
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753
Q26474
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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ENLYFQMKHGRVFIIKSYSEDDIHRSIKYNIWCSTEHGNKRLDAAYRSMNGKGPVYLLFSVNGSGHFCGVAEMKSAVDYNTCAGVWSQDKWKGRFDVRWIFVKDVPNSQLRHIRLENNENKPVTNSRDTQEVPLEKAKQVLKIIASYKNLYFQHMKHGRVFIIKSYSEDDIHRSIKYNIWCSTEHGNKRLDAAYRSMNGKGPVYLLFSVNGSGHFCGVAEMKSAVDYNTCAGVWSQDKWKGRFDVRWIFVKDVPNSQLRHIRLENNENKPVTNSRDTQEVPLEKAKQVLKIIASYK
7YXE_1_k12
0
-3.3
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753
P50053
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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GSQILCVGLVVLDVISLVDKYPKEDSEIRCLSQRWQRGGNASNSCTVLSLLGAPCAFMGSMAPGHVADFLVADFRRRGVDVSQVAWQSKGDTPSSCCIINNSNGNRTIVLHDTSLPDVSATDFEKVDLTQFKWIHIEGRNASEQVKMLQRIDAHNTRQPPEQKIRVSVEVEKPREELFQLFGYGDVVFVSKDVAKHLGFQSAEEALRGLYGRVRKGAVLVCAWAEEGADALGPDGKLLHSDAFPPPRVVDTLGAGDTFNASVIFSLSQGRSVQEALRFGCQVAGKKCGLQGFDGIVGLVPRGSQILCVGLVVLDVISLVD...
5WBO_1_k12
0
-3.7
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70507
Q46925
[CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][Ring1][CH2][CH3][CH1][=CH1][CH1][=CH0][Ring1][#Branch2][CH2][CH3]
CCc1cccc(CC)c1O
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SQIRQNYSTEVEAAVNRLVNLYLRASYTYLSLGFYFDRDDVALEGVCHFFRELAEEKREGAERLLKMQNQRGGRALFQDLQKPSQDEWGTTLDAMKAAIVLEKSLNQALLDLHALGSAQADPHLCDFLESHFLDEEVKLIKKMGDHLTNIQRLVQAGLGEYLFERLTL
3F34_2_k12
0
-4.6
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284
P29017
[CH1][=Branch1][C][=OH0][OH0][H]
O=CO
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VTAITKVEREAVLVCELPSFDVTDVEFDLFRARESTDKPLDVAAAIAYRLLLGSGLPQKFGCSDEVLLNFILQCRKKYRNVPYHNFYHVVDVCQTIHTFLYRGNVYEKLTELECFVLLITALVHDLDHMGLNNSFYLKTESPLGILSSASGNTSVLEVHHCNLAVEILSDPESDVFDGLEGAERTLAFRSMIDCVLATDMAKHGSALEAFLASAADQSSDEAAFHRMTMEIILKAGDISNVTKPFDISRQWAMAVTEEFYRQGDMEKERGVEVLPMFDRSKNMELAKGQIGFIDFVAAPFFQKIVDACLQGMQWTVDRIK...
7A2F_1_k12
0
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s726
P37231
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4JU2_1_k12
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s299
P9WKZ3
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8A0G_2_k12
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s926
C6XZB6
[C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][O][NH0][Branch1][C][H][C@@H1][Branch1][C][CH3][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring2][Ring1][Branch1]
C[C@@H](O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O
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ETKADVVWKDVDGVSMPIPPKTHPRLYLREQQVPDLKNRMNDPKLKKVWADMIKMQEDWKPADIPEVKDFRFYFNQKGLTVRVELMALNYLMTKDPKVGREAITSIIDTLETATFKPAGDISRGIGLFMVTGAIVYDWCYDQLKPEEKTRFVKAFVRLAKMLECGYPPVKDKSIVGHASEWMIMRDLLSVGIAIYDEFPEMYNLAAGRFFKEHLVARNWFYPSHNYHQGMSYLNVRFTNDLFALWILDRMGAGNVFNPGQQFILYDAIYKRRPDGQILAGGDVDYSRKKPKYYTMPALLAGSYYKDEYLNYEFLKDPNVE...
3E80_4_k12
2
-6.4
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446875
Q27743
[CH2][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][CH2][OH0][Ring1][N]
O[C@H]1[C@H](O)COC[C@@H]1O
TdLaPdDaPlLqVqGaApDvGrTdRgVhHqDaRpAvTcWsQvHpRpRsRlPvEvLvLlQvLqFcAlRqEfVkYfGfRdTpPpLdGaRqPaEpGaMwVdFkKdVfTpTdMwEdHcAcApLpGnGnAqAwTiRkKtEkViTwVtRfFrGhRnDpPpNpAgPqStMwQiLkLiLkYtVaPgNvAvVqIvAvRvAvEhRaAfPfVaFeLeGfLeNdFaYfGfNpHqTqVqHaTlDrPvApIdAdLfSdAqRdWfIgPdApEpAqPpNpGdAdNpHrRgAgTdEnAvAnRgGnSnDnAnQqKqWpPpVqEsQvIcLsAvRlGgYy...
TLPDPLVGADGTRVHDRATWQHRRRPELLQLFAREVYGRTPLGRPEGMVFKVTTMEHAALGGAATRKEVTVRFGRDPNAPSMQLLLYVPNAVIARAERAPVFLGLNFYGNHTVHTDPAIALSARWIPAEAPNGANHRATEAARGSDAQKWPVEQILARGYAVATVYCGDLCPDRPDGLNASVASWLDAAAGDQRAPDAWGAIGVWAWGLSRALDYLETDPLVDASRVAVHGHSRLGKAALWAGAQDDRFALVISNESGCGGAALSKRIHGETVARINTVFPHWFARNFRRYDDHEEALPVDQHELLALVAPRPLYVASAE...
6T0I_2_k12
0
-4.9
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s378
P04191
[C@@H1][Branch2][Ring1][Ring1][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][CH2][NH0][Branch1][C][H][H][Branch1][#Branch2][CH2][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH3][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH3]
CCCC(=O)OC[C@@H](CO[P@@](=O)(O)OCCN)OC(=O)CCC
DdPvMvLvNlSvFvKvLvSvLcQlYvIpLpPpKlLvWvLvTlRvLvAlGqWvGqAqSpKdRqAdGaWvLvTfKlLvVvIvDvLvFlVcKvYpYvKvVaDdMlKvEqAfQpKrPsDpTsAnSvYaRrTgFnNqEcFvFqVqRtPhLgRdDpEvVvRdPdIfDdTdDdPqNpVfLfVdMfPwAfDdGaVdIwSqQdLkGdKwIcEeEqDqKwIaLdQlAdKvGpHaNtYdSgLnEcAlLlLvApGvNpYvLvMvAsDvLqFaRhNrGhTiFdVtTdTgYdLdSdPsRnDgYrHfRfVtHfMgPrCfNkGwIwLwRfEkMkIk...
DPMLNSFKLSLQYILPKLWLTRLAGWGASKRAGWLTKLVIDLFVKYYKVDMKEAQKPDTASYRTFNEFFVRPLRDEVRPIDTDPNVLVMPADGVISQLGKIEEDKILQAKGHNYSLEALLAGNYLMADLFRNGTFVTTYLSPRDYHRVHMPCNGILREMIYVPGDLFSVNHLTAQNVPNLFARNERVICLFDTEFGPMAQILVGATIVGSIETVWAGTITPPREGIIKRWTWPAGENDGSVALLKGQEMGRFKLGTVINLFAPGKVNLVEQLESLSVTKIGQPLAVSTE
6L07_2_k12
2
-6
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444205
Q9CAJ0
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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1EGN_1_k12
0
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s584
P95629
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8DKP_1_k12
1
-13.5
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25134249
P56817
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O=C(CCCS)NC1CCN(Cc2ccccc2)CC1
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2ZJH_1_k12
2
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s814
Q0PCD7
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O=CC1=CC(O)=CC(=C2C=CC=CN2)N1
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5I1W_2_k12
1
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