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
s610
Q16658
[CH0][=Branch1][C][=OH0][CH0][=CH1][NH0][Branch1][C][H][NH0][Branch1][=C][C@@H1][CH2][CH2][S@@][=Branch1][C][=OH0][=Branch1][C][=OH0][CH2][Ring1][#Branch1][C@@H1][Ring1][=N][NH0][Branch1][C][H][CH2][NH0][Ring2][Ring1][Ring1][CH2][CH0][=CH1][CH1][=CH0][Branch1][C][ClH0][CH0][Branch1][C][ClH0][=CH1][Ring1][Branch2]
O=C1C2=CNN([C@@H]3CCS(=O)(=O)C3)[C@@H]2NCN1Cc1ccc(Cl)c(Cl)c1
QdIfQkFkGwLkIaNaClGvNrKfYtLwTfAqEdApFdGdFqKaViNwArSpAhSnSfLdKdKqKrQrIiWwTdLwEaQdPaPdDdEdApGpSdApAwViCwLiRaSgHsLvGqRfYtLwAfAaDdKlDvGfNdViTgCgEdRdEnVhPqGdPlDrCrRtFwLdIwVaAdHdDpDqGlRkWiSwLtQaSgEpAnHnRgRfYtFwGfGdThEgDrRpLtStCgFhAhQnTdVdSdPrArErKiWiSaViHdIgApMdHaPqQwVwNwIkYaSqVqTvRlKrRfYtAwHfLqSdApRvPvAhDqEfIiAfVgDnRhDnVdPq...
QIQFGLINCGNKYLTAEAFGFKVNASASSLKKKQIWTLEQPPDEAGSAAVCLRSHLGRYLAADKDGNVTCEREVPGPDCRFLIVAHDDGRWSLQSEAHRRYFGGTEDRLSCFAQTVSPAEKWSVHIAMHPQVNIYSVTRKRYAHLSARPADEIAVDRDVPWGVDSLITLAFQDQRYSVQTADHRFLRHDGRLVARPEPATGYTLEFRSGKVAFRDCEGRYLAPSGPSGTLKAGKATKVGKDELFALEQSCAQVVLQAANERNVSTRQGMDLSANQDEETDQETFQLEIDRDTKKCAFRTHTGKYWTLTATGGVQSTASSK...
6I10_2_k12
1
-10.4
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s219
Q92835
[ClH0][CH0][=CH0][Branch1][N][NH0][Branch1][Branch2][CH0][=Branch1][C][=OH0][CH2][CH2][CH3][H][CH1][=CH1][CH2][NH0][Ring1][=N][H]
CCCC(=O)NC1=C(Cl)NCC=C1
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5RXE_2_k12
0
-4.2
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174
Q55163
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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EIRTLTVERLLEPLVTQVTTLVNTSKKAHVLAASVEQATQNFLEKGEQIAKESQDLKEELVAAVEDVRKQGETMRIASSEFADDPCSSVKRGTMVRAARALLSAVTRLLILADMADVMRLLSHLKIVEEALEAVKNATNEQDLANRFKEFGKEMVKLNYVAARRQQELKDPHCRDEMAAARGALKKNATMLYTASQAFLRHPDVAATRANRDYVFKQVQEAIAGISSAAQA
4P9T_1_k12
0
-2
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679
P06493
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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8G67_2_k12
0
-2
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753
P20789
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5T04_3_k12
0
-2.4
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8892
Q02567
[CH2][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][CH2][CH3]
CCCCCC(=O)O
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6KSI_5_k12
0
-4.6
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439357
P09211
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OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O
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5D63_7_k12
2
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s121
Q934G3
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O=C(O)CC1NN(C[C@@H]2Nc3cc(C(F)(F)F)ccc3S2)C(=O)c2cscc21
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ASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF
8FH9_3_k12
1
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444205
Q59643
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1GAH_3_k12
0
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s588
P24941
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CCN[C@H]1NC(SC)N[C@H](NC(C)(C)C)N1
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1DXR_3_k12
2
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753
P95867
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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GEYVVEKVLDRRVVKGKVEYLLKWKGFSDEDNTWEPEENLDCPDLIAEFLQSQK
6D07_1_k12
0
-1.6
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64960
A7LXU3
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O
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3OVN_3_k12
0
-4.8
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s655
Q9UIF8
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CC(C)Cn1c2c(c(=O)n(C)c1=O)NCN2
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2R8Q_1_k12
2
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s681
P74881
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C[C@H]1CN(C2CCN(C3NNC(N)N3)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1
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6ZE8_2_k12
1
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s814
Q9IAC6
[P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Branch1][C][CH2][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][C@@H1][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch2][Ring1][Ring2][C@@H1][SH0][CH1][=CH0][Branch1][#Branch2][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=...
NC(=O)C1=CS[C@@H]([C@@H]2O[C@H](CO[P@@](=O)(O)C[P@@](=O)(O)OC[C@H]3O[C@@H](N4CNC5=C(N)NCNC54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)N1
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AFLGDGGDVSFSTRGTQNWTVERLLQAHRQLEERGYVFVGYHGTFLEAAQSIVFGGVRAAIWRGFYIAGDPALAYGYAQDQEPDARGRIRNGALLRVYVPRSSLPGFYRTSLTLAAPEAAGEVERLIGHPLPLRLDAITGPEEEGGRLETILGWPLAERTVVIPSAIPTDPRNVGGDLDPSSIPDKEQAISALPDYASQPGKPPR
1AER_2_k12
1
-7.9
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3893
P02699
[CH2][Branch1][#Branch2][CH2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCC(=O)O
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MNGTEGPNFYVPFSNKTGVVRSPFEAPQYYLAEPWQFSMLAAYMFLLIMLGFPINFLTLYVTVQHKKLRTPLNYILLNLAVADLFMVFGGFTTTLYTSLHGYFVFGPTGCNLEGFFATLGGEIALWSLVVLAIERYVVVCKPRFGENHAIMGVAFTWVMALACAAPPLVGWSRYIPEGMQCSCGIDYYTPHEETNNESFVIYMFVVHFIIPLIVIFFCYGQLVFTKAEKEVTRMVIIMVIAFLICWLPYAGVAFYIFTHQGSDFGPIFMTIPAFFAKTSAVYNPVIYIMMNKQFRNCMVTTLC
7ZBC_6_k12
2
-5
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s718
Q93SX1
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][=N][CH2][OH0][C@H1][Branch1][=Branch1][CH2][CH2][CH2][CH2][CH3][OH0][H][OH0][C@H1][Branch1][Branch1][CH2][CH2][CH2][CH3][OH0][H]
CCCCC[C@H](O)OC[C@@H](CO)O[C@@H](O)CCCC
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DVPDMGRRQFMNLLTFGTVTGVALGALYPVVNYFIPPAAGGAGGGTTAKDELGNDVSVSKFLESHNVGDRTLVQGLKGDPTYIVAITDYGINAVCTHLGCVVPWNAAENKFKCPCHGSQYDATGKVVRGPAPKSLALSHAKTENDKIVLTSWTETDFRTGEEPWWS
4OGQ_9_k12
0
-3.3
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753
Q9P7R0
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6ZUS_1_k12
0
-2.7
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s85
Q9HFE4
[P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Branch1][N][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][C@@H1][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch2][Ring1][=C][NH0][CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][...
Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](N3CNC4=C(N)NCNC43)[C@H](O)[C@@H]1O)c1[nH]c(=O)[nH]c(=O)c1N2
LdPqTqIfRaKeIeAeIeIeGaAqGaPlSlGsLlVlTlAqKvAlLqLvAvEvKvAqFhDnQaVyTaLyFeEhRqRaGqSdPhGhGpVlWlNpYaTdSpTdLaSqNpKdLaPdVvPaSfTfNdPqIlLdTdTrEaPfIdVdGdPpApAdLfPtVhYrPhShPlLdYaRdDfLdQwTaNlTaPfIqEvLpMfGdYaCpDpQdShFfKdPpQpTaLaQrFgPhHgRsHvTsIvQsEvYvQsRcIvYsAcQpPvLvLvPvFrIyKdLyAsTkDaVwLaDaIwEdKcKdDdGqSwWiVkViTwYiKfGrTrKdApGpStPdIiSd...
LPTIRKIAIIGAGPSGLVTAKALLAEKAFDQVTLFERRGSPGGVWNYTSTLSNKLPVPSTNPILTTEPIVGPAALPVYPSPLYRDLQTNTPIELMGYCDQSFKPQTLQFPHRHTIQEYQRIYAQPLLPFIKLATDVLDIEKKDGSWVVTYKGTKAGSPISKDIFDAVSICNGHYEVPYIPNIKGLDEYAKAVPGSVLHSSLFREPELFVGESVLVVGGASSANDLVRHLTPVAKHPIYQSLLGGGDIQNESLQQVPEITKFDPTTREIYLKGGKVLSNIDRVIYCTGYLYSVPFPSLAKLKSPETKLIDDGSHVHNVYQH...
2GVC_3_k12
1
-11.9
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444205
Q945K2
[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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LATTSDHDFSYLSFAYDATDLELEGSYDYVIVGGGTSGCPLAATLSEKYKVLVLERGSLPTAYPNVLTADGFVYNLQQEDDGKTPVERFVSEDGIDNVRGRVLGGTSIINAGVYARANTSIYSASGVDWDMDLVNQTYEWVEDTIVYKPNSQSWQSVTKTAFLEAGVHPNHGFSLDHEEGTRITGSTFDNKGTRHAADELLNKGNSNNLRVGVHASVEKIIFSNAPGLTATGVIYRDSNGTPHQAFVRSKGEVIVSAGTIGTPQLLLLSGVGPESYLSSLNIPVVLSHPYVGQFLHDNPRNFINILPPNPIEPTIVTVLG...
3GDN_3_k12
0
-3.8
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3776
P22188
[CH3][C@H1][Branch1][C][CH3][OH0][H]
CC(C)O
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7B6P_1_k12
0
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446996
A0A0H2VAQ6
[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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4Z3H_1_k12
0
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753
P00748
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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AQSVPWGISRVQAPAAHNRGLTGSGVKVAVLDTGISTHPDLNIRGGASFVPGEPSTQDGNGHGTHVAGTIAALNNSIGVLGVAPSAELYAVKVLGASGSGSVSSIAQGLEWAGNNGMHVANLSLGSPSPSATLEQAVNSATSRGVLVVAASGNSGAGSISYPARYANAMAVGATDQNNNRASFSQYGAGLDIVAPGVNVQSTYPGSTYASCNGTSMATPHVAGAAALVKQKNPSWSNVQIRNHLKNTATSLGSTNLYGSGLVNAEAATR
5ARC_1_k12
0
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177
Q3L887
[CH1][=Branch1][C][=OH0][CH3]
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3H4W_2_k12
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82313
Q9BZR6
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1P8T_1_k12
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P0A2K1
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7KQ9_2_k12
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s76
P50135
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2AOT_2_k12
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s425
Q76LV2
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5UGA_2_k12
1
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4657
P27487
[CH0][Branch1][Branch2][CH2][CH2][NH0][Branch1][C][H][H][=CH1][CH1][=CH0][Branch1][Ring1][OH0][CH3][CH1][=CH1][Ring1][=N]
COc1ccc(CCN)cc1
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EVLTGGHSVSAPQENRIYVMDSVFMHLTESRVHVYDYTNGKFLGMVPTAFNGHVQVSNDGKKIYTMTTYHERITRGKRSDVVEVWDADKLTFEKEISLPPKRVQGLNYDGLFRQTTDGKFIVLQNASPATSIGIVDVAKGDYVEDVTAAAGCWSVIPQPNRPRSFMTICGDGGLLTINLGEDGKVASQSRSKQMFSVKDDPIFIAPALDKDKAHFVSYYGNVYSADFSGDEVKVDGPWSLLNDEDKAKNWVPGGYNLVGLHRASGRMYVFMHPDGKEGTHKFPAAEIWVMDTKTKQRVARIPGRDALSMTIDQQRNLMLT...
2HKR_1_k12
2
-6.2
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s694
P30419
[CH1][Branch1][#C][NH0][CH2][CH2][C@@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][CH2][Ring1][Branch2][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][=CH0][Ring1][S][CH0][Branch1][C][CH3][=CH1][NH0][Ring1][=Branch1][H]
Cc1c[nH]c2c1C(N1CC[C@@H](N)C1)NCN2
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VKEFLAKAKEDFLKKWESPAQNTAHLDQFERIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEE...
3MVJ_1_k12
1
-7.1
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s793
P07132
[C@H1][Branch2][Ring1][Branch1][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][OH0][C@H1][Branch2][Ring2][C][NH0][CH0][=CH0][Branch2][Ring1][Branch1][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Ring1][O][...
CN1CN([C@H]2O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)C2=C1C(=O)NC(N)N2
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PEPHAVLYVTNELSHIVKDGFLPIWKLTGDESLNDLWLENGKYATDVYAYGDVSKWTIRQLRGHGFIFISTHKNVQLADIIKTVDVRIPREVARSHDMKAFENEIGRRRIRMRKGFGDALRNYAFKMAIEFHGSEAETLNDANPRLHKIYGMPEIPPLYMEYAEIGTRFDDEPTDEKLVSMLDYIVYSAEEVHYIGCGDLRTLMQFKKRSPGRFRRVLWHVYDPIAPECSDPNVIVHNIMVDSKKDILKHMNFLKRVERLFIWDVSSDEWETTRFAEDRLGEEIAYEMGGAFSSALIKHRIPNSKDEYHCISTYLFPQPG...
2JH8_2_k12
1
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444205
Q5TJG6
[CH2][C@H1][Branch1][#Branch2][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH3][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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ADRADILYNIRQTSRPDVIPTQRDRPVAVSVSLKFINILEVNEITNEVDVVFWQQTTWSDRTLAWNSSHSPDQVSVPISSLWVPDLAAYNAISKPEVLTPQLARVVSDGEVLYMPSIRQRFSCDVSGVDTESGATCRIKIGSWTHHSREISVDPTTENSDDSEYFSQYSRFEILDVTQKKNSVTYSCCPEAYEDVEVSLNFRKKG
7DJI_1_k12
0
-4.1
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s269
P56817
[C@@H1][Branch2][Ring2][N][NH0][Branch2][Ring2][#Branch1][CH0][=Branch1][C][=OH0][CH0][=CH1][CH0][Branch1][O][NH0][CH0][=Branch1][C][=OH0][CH2][CH1][=CH1][Ring1][=Branch1][=CH0][CH0][=Branch1][N][=CH0][Branch1][Ring1][CH2][CH3][CH1][=CH1][NH0][Ring1][Branch2][H][CH2][Ring2][Ring1][Ring1][H][Branch1][#Branch2][CH2][CH0]...
CCC1=C2CC(C(=O)N[C@H](Cc3ccccc3)[C@H](O)CNCc3cccc(C(F)(F)F)c3)=CC(N3C=CCC3=O)=C2NC=C1
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EMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPQVTVRANIAAITESDKFFIQGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCSVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTQQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVM...
2WF0_1_k12
1
-12.4
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657014
Q5ZSN0
[C@@][Branch1][C][CH3][CH1][Branch1][Ring1][OH0][H][CH2][C@@H1][Branch1][Branch1][CH2][CH2][Ring1][=Branch2][C@@][Ring1][#Branch2][Branch1][C][CH3][CH3]
CC1(C)[C@@H]2CC[C@@]1(C)C(O)C2
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5WK9_1_k12
2
-5.4
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s693
P03472
[P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Ring2][=C][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][C@@H1][C@@H1][Branch1][Ring1][OH0][H][CH2][C@H1][Branch2][Ring1][Ring2][NH0][CH1][=CH0][Branch1][C][CH3][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH1][Ring1][=Branch2][OH0][H][OH0][Ring2...
CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)O[P@@](=O)(O)O[C@H]3O[C@H](C)[C@@H](O)[C@H](NC(=O)C[C@@H](C)O)[C@H]3O)O2)C(O)NC1=O
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5KTD_1_k12
1
-9.9
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961268
P0DTC1
[OH0][CH0][=CH0][Branch1][Branch1][OH0][CH2][Ring1][Branch1][CH1][=CH1][CH0][Branch1][=N][CH2][NH0][Branch1][C][H][CH2][C@H1][Branch1][C][CH3][OH0][H][=CH1][Ring1][S]
C[C@H](O)CNCc1ccc2c(c1)OCO2
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5S34_2_k12
0
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174073
A0A0K8P6T7
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O=C(O)c1ccc(C(=O)OCCO)cc1
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7XTW_3_k12
2
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24764427
P03367
[CH2][NH0][Branch1][C][H][CH2][C@H1][Branch2][Ring2][Ring2][NH0][Branch2][Ring1][#Branch1][S@@][=Branch1][C][=OH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][CH1][=CH1][Ring1][=Branch2][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][C@H1][Ring2][Ring1][#Branch2][NH0][Bran...
Nc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@H]2CNC[C@@H]2N(Cc2ccccc2)S(=O)(=O)c2ccc(N)cc2)cc1
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PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNFPQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
2PWC_2_k12
1
-11
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753
Q9Y3D8
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4D3O_1_k12
0
-3
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753
Q4AEH2
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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RDDWRCARSMHEFSAKDIDGHMVNLDKYRGFVCIVTNVASQGKTEVNYTQLVDLHARYAECGLRILAFPCNQFGKQEPGSNEEIKEFAAGYNVKFDMFSKICVNGDDAHPLWKWMKIQPKGKGILGNAIKWNFTKFLIDKNGCVVKRYGPMEEPLVIEKDLPHYFH
6HN3_2_k12
0
-2.2
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s575
P0DTU4
[NH0][Branch2][Ring1][#Branch2][CH0][=Branch1][C][=OH0][CH2][NH0][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][OH0][CH0][=CH0][Ring1][#Branch2][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][Branch1][C][H][CH0][=CH0][Branch1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][NH0][Branch1][C][H][CH0][=CH0][Branch...
CC1=C2NC(c3ccccc3)=C(NC(=O)CN3c4ccccc4Oc4ccccc43)N2C=CN1
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6NSS_1_k12
1
-13.5
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OCC(O)CO
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6CGZ_3_k12
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753
879046
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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8QWT_2_k12
0
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444205
Q65900
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6EAH_1_k12
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s685
P07986
[C@@H1][Branch2][Ring1][Ring2][OH0][C@@H1][C@@H1][Branch1][Ring2][CH2][OH0][H][CH2][NH0][Branch1][C][H][CH2][C@H1][Ring1][#Branch2][OH0][H][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][Ring2][Ring1][N]
OC[C@H]1CNC[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
AdTpTaLqKqEvAlAqDvGvAlGqRfDfFeGeFeAaLdDqPlNvRcLcSvEvAvQvYqKvAvIcArDlSpEhFgNqLeVyVeAhElNpAcMqKeWqDcAnTfEdPvSdQqNpSdFgSdFnGpArGvDvRsVrAlSvYvAcAvDvTsGnKhEaLyYaGyHdTaLlVdWdHqSpQpLhPhDvWvAlKlNpLdNaGdSvAvFnElSvAsMsVlNvHsVlTqKvVsAlDlHvFcEaGpKrVhAqSaWyDqVlVaNeEqAqFfAdDdGqGaGdRgRdQdDrSgAsFcQcQvKrLpGnNdGcYsIvElTvAsFqRvAsAnRcAvAn...
ATTLKEAADGAGRDFGFALDPNRLSEAQYKAIADSEFNLVVAENAMKWDATEPSQNSFSFGAGDRVASYAADTGKELYGHTLVWHSQLPDWAKNLNGSAFESAMVNHVTKVADHFEGKVASWDVVNEAFADGGGRRQDSAFQQKLGNGYIETAFRAARAADPTAKLCINDYNVEGINAKSNSLYDLVKDFKARGVPLDCVGFQSHLIVGQVPGDFRQNLQRFADLGVDVRITELDIRMRTPSDATKLATQAADYKKVVQACMQVTRCQGVTVWGITDKYSWVPDVFPGEGAALVWDASYAKKPAYAAVMEAFGA
3CUF_1_k12
2
-6.5
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54294271
P16152
[CH2][Branch2][Ring1][C][CH2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][CH2][C@H1][Branch1][Ring1][OH0][H][CH2][OH0][H][CH2][CH2][CH2][CH1][=CH1][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCC=CCCCCCCCC(=O)OC[C@H](O)CO
RdMdLpFaQdTpSdYwTdLqEpNpNnGnSpVdIiCdIgPdNpNpGvQgCdFdCdLpAlWlLvKpSdNlGdTdNpAvElKvLvAlAlNvIvLlQlWvIvTqFlAvLlSlAvLvClLlMvFvYlGvYvCvGlWvElEqInYvVlAsTvIlEsMnIvKlFsIvIcEcYvFpHpEcFpDnEpPpAcVwIdYqSdSpNvGsNaKtTqVrWvLsRvYlAvEsWcLlLvTnCvPlVsIvLlIvHcLlSqNpLlTqGvLpAdNpDdYgNdKpRlTsMvGlLlLsVvSlDqInGlTlIsVvWlGqTsTqAlAlLvSdKdGdYvVsRvVv...
RMLFQTSYTLENNGSVICIPNNGQCFCLAWLKSNGTNAEKLAANILQWITFALSALCLMFYGYCGWEEIYVATIEMIKFIIEYFHEFDEPAVIYSSNGNKTVWLRYAEWLLTCPVILIHLSNLTGLANDYNKRTMGLLVSDIGTIVWGTTAALSKGYVRVIFFLMGLCYGIYTFFNAAKVYIEAYHTVPKGRCRQVVTGMAWLFFVSWGMFPILFILGPEGFGVLSVYGSTVGHTIIDLMSKNCWGLLGHYLRVLIHEHILIHGDIRKTTKLNITEIEVETLVEDEAEAGAVSSED
7E71_1_k12
2
-6.6
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1183
Q8U093
[CH1][=CH0][Branch1][Ring1][CH1][=OH0][CH1][=CH0][Branch1][Ring1][OH0][CH3][CH0][Branch1][Ring1][OH0][H][=CH1][Ring1][N]
COc1cc(C=O)ccc1O
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6C5H_3_k12
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8200
C0LTL9
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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4V1L_4_k12
0
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446094
P0A334
[C@H1][Branch1][Ring2][CH2][SH0][H][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][CH2][SH0][H]
O[C@H](CS)[C@H](O)CS
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VSLNFKDPEAVRALTCTLLREDFGLSIDIPLERLIPTVPLRLNYIHWVEDLIGHQDSDKSTLRRGIDIGTGASCIYPLLGATLNGWYFLATEVDDMCFNYAKKNVEQNNLSDLIKVVKVPQKTLLMDALKEESEIIYDFCMCNPPFFGITEIMAEGGELEFVKRIIHDSLQLKKRLRWYSCMLGKKCSLAPLKEELRIQGVPKVTYTEFCQGRTMRWALAWSFYD
2H00_2_k12
0
-3
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753
Q9WMX2
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7TTZ_4_k12
0
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s729
P19571
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C[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1N[C@@H]1CC(CO)[C@@H](O)[C@H](O)[C@H]1O
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2GJP_1_k12
1
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12000813
P11609
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CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@H](C(=O)O)C[C@@H]1O
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7EE4_2_k12
0
-4.2
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753
P00918
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3OYQ_2_k12
0
-4
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28557
Q8CM25
[CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][Ring2][Ring1][C]
C1COCCOCCOCCOCCOCCO1
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6Q9W_1_k12
0
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s395
O74036
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CCC(=O)Nc1cccc(N(C(=O)OCc2ccc(F)cc2)C2C=CNC(NC3C=CN(C)N3)N2)c1
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GEAPNQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKELRPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLITQLMPFGCLLDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQHVKITDFGLAKLLGAEYHAEKVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMVKCWMIDADSRPKFRELIIEFSKMARDPQRYLVIQGDMHLPSLMDEEDMDDVVDADEYLIP
6D8E_1_k12
1
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81462
B7LSC6
[C@@][Branch1][N][NH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H]
OCCN(CCO)C(CO)(CO)CO
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4DUN_1_k12
0
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s668
Q8NK89
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6RAA_2_k12
1
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974
P84793
[CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=Branch1][C][=OH0][CH0][=Branch1][C][=OH0][OH0][H]
NC(=O)C(=O)O
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1OC4_2_k12
0
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s801
Q25293
[C@@H1][Branch2][Ring2][=Branch2][C@@H1][Branch2][Ring2][Ring1][CH2][NH0][Branch2][Ring1][#Branch1][S@][=Branch1][C][=OH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][CH1][=CH1][Ring1][=Branch2][CH2][C@@H1][Branch1][C][CH3][CH2][CH3][OH0][H][Branch2][Ring1][=Branch1][NH0][Branch1]...
CCOP(=O)(COc1ccc(C[C@@H](NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)[C@H](O)CN(C[C@@H](C)CC)S(=O)(=O)c2ccc(N)cc2)cc1)OCC
PdQdIdTdLvWpKdRfPqLwVfTwIkKaIfGpGnQdLiKdEiAeLgLaDdTaGpAaDaDaTwVeLaEeEdMdNdLdPdGdRdWwKdPwKdMwIdGaGdIpGvGgFiIfKiVwRtQkYdDaQqItLwImEaItCnGnHrKiAdIgGgTiVyLiVyGyPhTdPpVgNgIyIhGyRpNvLgLcTvQvIrGpCdTdLdNdFdPdQdIdTdLvWpKdRfPqLwVfTwIkKaIfGpGnQdLiKdEiAaLgLeDdTaGpAaDaDaTwVeLaEeEaMdNdLdPdGdRdWwKdPwKdMwIdGaGdIpGpGgFiIdKiVwRtQkYdDfQq...
PQITLWKRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNFPQITLWKRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
7LEA_1_k12
1
-8.5
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71353701
P0C024
[OH0][Branch2][Ring1][Ring1][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][CH2][CH1][=CH0][Branch1][C][CH3][CH2][CH2][CH2][CH1][Branch1][C][CH3][CH3]
CC(=CCO[P@@](=O)(O)OP(=O)(O)O)CCCC(C)C
LdEdMkRfIkGfHkGfFkDdVkHwAfFwGaGdEaGdPdIaIaIeGlGnVdRtIhPhYdErKtGyLtLdAdHqSaDsGrDhVqAfLlHqAgLaTlDrAqLlLcGrArAlAvLnGhDgIcGcKsLvFaPnDcTvDdPdApFdKgGhAdDhSsRlEvLvLsRlEvAsWlRvRvIsQvAvKvGvYkTaLfGpNaVkDeVkTeIkIeAaQlAdPdKdMpLvPvHpIpPvQvMsRlVvFsIvAcEvDsLnGvChHdMsDvDrVyNhVyKyAyTdTyTpEcKlLdGdFcTrGsRvGrEgGiImAmCmEmAmVmAtLmLiIdKd
LEMRIGHGFDVHAFGGEGPIIIGGVRIPYEKGLLAHSDGDVALHALTDALLGAAALGDIGKLFPDTDPAFKGADSRELLREAWRRIQAKGYTLGNVDVTIIAQAPKMLPHIPQMRVFIAEDLGCHMDDVNVKATTTEKLGFTGRGEGIACEAVALLIK
3FBA_3_k12
0
-4.1
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753
P0C2U2
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
MdVeLeYeFeIfGeLcGaLfYaDeEnRvDqIgTdVpKvGrLlEvIlAlKlKqCwDpYaVeFeAeEeFpYaTlShLhMrAhGrTyTdLqGvRvInQcKvLsIsGvKhEdIyRhVyLdSyRpEcDcVcEvLpNpFpEcNpIpVpLqPvLcAlKvEpNtDhVyAyFyLyTyPyGaDfPaLcVpAsTpTvHrAvEcLvRcIvRvAcKvRvAsGvVyEhSyYdVyIdHtAtPhShIvYlSpAlVcGvIlTlGvLaHdInYvKqFaGdKdSeAeTeVqAeYdPaEdGdNpWrFhPdRdSpYvYlDvVvIlKvEvNsAqEvRvGqLg...
MVLYFIGLGLYDERDITVKGLEIAKKCDYVFAEFYTSLMAGTTLGRIQKLIGKEIRVLSREDVELNFENIVLPLAKENDVAFLTPGDPLVATTHAELRIRAKRAGVESYVIHAPSIYSAVGITGLHIYKFGKSATVAYPEGNWFPRSYYDVIKENAERGLHTLLFLDIKAEKRMYMTANEAMELLLKVEDMKKGGVFTDDTLVVVLARAGSLNPTIRAGYVKDLIREDFGDPPHILIVPGKLHIVEAEYLVEIAGAPREILRVNV
2EHL_2_k12
0
-3.5
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s17
P11364
[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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3Q5Y_3_k12
2
-5.1
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42627698
P29274
[CH3][C@@][Branch1][C][CH3][C@@H1][Branch1][C][CH3][CH2][C@@H1][Branch1][Ring1][OH0][H][C@H1][C@H1][C@][Branch1][C][CH3][Branch1][N][C@@H1][Branch1][Ring1][OH0][H][CH2][C@H1][Ring1][P][Ring1][=Branch2][C@@H1][Branch1][=Branch1][C@H1][Branch1][C][CH3][CH3][CH2][CH2][Ring1][=C]
CC(C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H](C)C(C)(C)[C@H]3C[C@H](O)[C@]12C
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MWSHPQFEKASTGREILEKLERREFTREVLKEALSINDRGFNEALFKLADEIRRKYVGDEVHIRAIIEFSNVCRKNCLYCGLRRDNKNLKRYRMTPEEIVERARLAVQFGAKTIVLQSGEDPYYMPDVISDIVKEIKKMGVAVTLSLGEWPREYYEKWKEAGADRYLLRHETANPVLHRKLRPDTSFENRLNCLLTLKELGYETGAGSMVGLPGQTIDDLVDDLLFLKEHDFDMVGIGPFIPHPDTPLANEKKGDFTLTLKMVALTRILLPDSNIPATTAMGTIVPGGREITLRCGANVIMPNWTPSPYRQLYQLYPGKI...
7O25_2_k12
2
-5.6
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s22
Q13423
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NC1=C2NCN([C@@H]3O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]4O[C@@H](N5C=CC=C(C(N)O)C5)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3OP(=O)(O)O)C2NCN1
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PMEISGTHTEINLDNAIDMIREANSIIITPGYGLCAAKAQYPIADLVKMLTEQGKKVRFGIHPVAGRMPGQLNVLLAEAGVPYDIVLEMDEINHDFPDTDLVLVIGANDTVNSAAQEDPNSIIAGMPVLEVWKSKQVIVMKRSLGVGYAAVDNPIFYKPNTAMLLGDAKKTCDALQAKVRES
1U31_2_k12
1
-11.4
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284
P42556
[CH1][=Branch1][C][=OH0][OH0][H]
O=CO
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SWKRNKFRLTYVAEAPDLTQGLSNVHKKRVSAARLLSRQNLQSPKSSRSTIFVRLHTNGNQELQYQPGDHLGVFPGNHEDLVNALIERLEDAPPANHVVKVEMLEERNTALGVISNWKDESRLPPCTIFQAFKYYLDITTPPTPLQLQQFASLATNEKEKQRLLVLSKGLQEYEEWKWGKNPTMVEVLEEFPSIQMPATLLLTQLSLLQPRYYSISSSPDMYPDEVHLTVAIVSYHTRDGEGPVHHGVCSSWLNRIQADDVVPCFVRGAPSFHLPRNPQVPCILVGPGTGIAPFRSFWQQRQFDIQHKGMNPCPMVLVFG...
1F20_1_k12
0
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174
P19139
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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SGPVPSRARVYTDVNTHRPREYWDYESHVVEWGNQDDYQLVRKLGRGKYSEVFEAINITNNEKVVVKILKPVKKKKIKREIKILENLRGGPNIITLADIVKDPVSRTPALVFEHVNNTDFKQLYQTLTDYDIRFYMYEILKALDYCHSMGIMHRDVKPHNVMIDHEHRKLRLIDWGLAEFYHPGQEYNVRVASRYFKGPELLVDYQMYDYSLDMWSLGCMLASMIFRKEPFFHGHDNYDQLVRIAKVLGTEDLYDYIDKYNIELDPRFNDILGRHSRKRWERFVHSENQHLVSPEALDFLDKLLRYDHQSRLTAREAMEH...
4KWP_1_k12
0
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s777
O60885
[CH3][CH1][NH0][Branch1][C][H][NH0][Branch1][C][H][C@@H1][CH2][NH0][Branch1][C][H][C@H1][Branch1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH0][=CH1][CH0][Branch1][C][ClH0][=CH1][CH1][=CH0][Ring1][#Branch1][NH0][Ring2][Ring1][Branch2][Ring2][Ring1][Ring1]
CC1NN[C@@H]2CN[C@H](c3ccccc3)c3cc(Cl)ccc3N12
SdMdNdPdPdPdPdEdTqSdNdPvNpKqPdKfRdQdTwNlQlLlQvYcLcLqRpVpVlLlKvTvLlWcKpHdQpFlAqWvPcFqQlQdPwVdDpAcVvKvLvNvLpPvDcYlYcKvIqIqKvTpPtMaDgMsGvTsIlKnKsRnLsEvNvNrYvYdWhNdApQvEvCsIvQvDrFlNvTsMnFlTvNsCqYpIrYvNdKdPpGpDdDvInVnLvMsAsEvAvLsEvKvLsFnLvQvKsIvNvEpLrPdTdEtEd
SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPTEE
3U5J_2_k12
1
-9.4
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446404
P29422
[C@@H1][Branch1][#Branch2][SH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][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][Ring2][Ring1][Branch2]
CCCCCCCCS[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
TdGdRdPlEqWlIvWlLlAvLvGlTlAvLlMlGvLvGlTlLvYvFlLvVvKlGcMpGpVdSdDfPpDlAlKvKlFlYsAvIlTqTnLvVlPsAvIlAsFnTvMlYsLvScMvLsLvGpYnGqLwTdMwVaPaFaGpGnEdQiNfPiIdYrWlAsRvYlAvDsWqLlFsTnTvPlLsAlLlLvDsLlAcLsLlVlDvApDdQpGvTvIsLvAlLlVnGvAlDsGnIlMlIsGvTlGqLsVcGlAlLrTdKhVyYlSvYvRsFvVvWsWlAvIsSsTvAvAsMvLvYvInLlYvVcLlFvFpGvFsTlSvKsAlEvSvMaRd...
TGRPEWIWLALGTALMGLGTLYFLVKGMGVSDPDAKKFYAITTLVPAIAFTMYLSMLLGYGLTMVPFGGEQNPIYWARYADWLFTTPLALLDLALLVDADQGTILALVGADGIMIGTGLVGALTKVYSYRFVWWAISTAAMLYILYVLFFGFTSKAESMRPEVASTFKVLRNVTVVLWSAYPVVWLIGSEGAGIVPLNIETLLFMVLDVSAKVGFGLILLRSRAIFGE
3VHZ_4_k12
0
-4.9
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54675769
P44742
[CH3][CH0][=CH0][Branch2][Ring2][C][OH0][C@@H1][OH0][C@@][Branch1][C][CH3][Branch1][C][CH3][C@H1][Branch1][Ring1][OH0][CH3][C@@H1][Branch1][O][OH0][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=OH0][C@H1][Ring1][S][OH0][H][CH1][=CH1][CH0][=CH0][Ring2][Ring1][=Branch2][OH0][CH0][=Branch1][C][=OH0][CH0][Branch2][Ring1]...
CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C
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EPVRRRPGMYTDTTRPNHLGQEVIDNSVDEALAGHAKRVDVILHADQSLEVIDDGRGMPVDIHPEEGVPAVELILCISVVNALSKRVEVNVRRDGQVYNIAFENGEKVQDLQVVGTCGKRNTGTSVHFWPDETFFDSPRFSVSRLTHVLKAKAVLCPGVEITFKDEINNTEQRWCYQD
1S14_1_k12
1
-8.1
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168615
P29016
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6CUG_3_k12
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679
P15555
[OH0][=S@@][Branch1][C][CH3][CH3]
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4LZB_3_k12
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126
O14757
[CH0][Branch1][Ring1][CH1][=OH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ring1][#Branch2]
O=Cc1ccc(O)cc1
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3ATZ_2_k12
0
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s1003
Q65900
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NC(=O)C1=CC=CN([C@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)C1
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SRIPVVLLACGSFNPITNMHLRMFEVARDHLHQTGMYQVIQGIISPVNDTYGKKDLAASHHRVAMARLALQTSDWIRVDPWESEQAQWMETVKVLRHHHSKLLAVPELKLLCGADVLKTFQTPNLWKDAHIQEIVEKFGLVCVGRVSHDPKGYIAESPILRMHQHNIHLAKEPVQNEISATYIRRALGQGQSVKYLIPDAVITYIKDHGLYTK
1NUP_1_k12
1
-7.2
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176
P11838
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGA...
4Y47_3_k12
0
-2.5
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s815
P18946
[C@H1][Branch2][Ring1][=Branch1][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][CH2][N@@+1][Branch1][C][CH3][Branch1][C][CH3][CH3][Branch1][=N][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH3][CH2][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH3]
CCCCCCCC(=O)O[C@@H](COC(=O)CCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C
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APNIRKSHPLLKMINNSLIDLPAPSNISAWWNFGSLLAVCLMTQILTGLLLAMHYTADTSLAFSSVAHTCRNVQYGWLIRNLHANGASFFFICIFLHIGRGLYYGSYLYKETWNTGVILLLTLMATAFVGYVLPWGQMSFWGATVITNLFSAIPYIGHTLVEWAWGGFSVDNPTLTRFFALHFLLPFAIAGITIIHLTFLHESGSNNPLGISSDSDKIPFHPYYSFKDILGLTLMLTPFLTLALFSPNLLGDPENFTPANPLVTPPHIKPEWYFLFAYAILRSIPNKLGGVLALAASVLILFLIPFLHKSKQRTMTFRPL...
3H1I_6_k12
2
-7
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s1032
P16276
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C[C@H](NC(=O)C(C)(F)F)[C@H](OC1=CC=C2C(=CNN2c2cccc(C(=O)N[C@@H]3CCOC3)c2)C1)c1ccc2c(c1)OCCO2
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PKLCLVCSDEASGCHYGVLTCGSCKVFFKRAVEGQHNYLCAGRNDCIIDKIRRKNCPACRYRKCLQAGMNLPQLTPTLVSLLEVIEPEVLYAGYDSSVPDSTWRIMTTLNMLGGRQMIAAVKWAKAIPGFRNLHLDDQMTLLQYSWMSLMAFALGWRSYRQSSANLLCFAPDLIINEQRMTLPDMYDQCKHMLYVSSELHRLQVSYEEYLCMKTLLLLSSVPKDGLKSQELFDEIRMTYIKELGKAIVKREGNSSQNWQRFYQLTKLLDSMHEVVENLLNYCFQTFLDKTMSIEFPEMLAEIITNQIPKYSNGNIKKLLF...
7PRW_2_k12
1
-14.7
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70931
P62943
[CH2][Branch1][=Branch2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH3][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH3]
COCCOCCOCCOCCOCCOC
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PDTDVEQVGLANTAFYEAMERGDFETLSSLWLTPADLGVPADAGVVSCVHPGWPVLSGRGEVLRSYALIMANTEYIQFFLTDVHVSVTGDTALVTCTENILSGGPPPDDSDELGPLVGQLVVATNVFRRTPDGWKLWSHHASPVLATPDTDVEQVGLANTAFYEAMERGDFETLSSLWLTPADLGVDPADAGVVSCVHPGWPVLSGRGEVLRSYALIMANTEYIQFFLTDVHVSVTGDTALVTCTENILSGGPPPDDSDELGPLVGQLVVATNVFRRTPDGWKLWSHHASPVLA
3CNX_4_k12
0
-3.3
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79025
Q83A83
[C@@H1][Branch1][Ring1][OH0][H][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][P]
OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
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5XXO_1_k12
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176
P20586
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4LWK_1_k12
0
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103651112
B0U232
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CC1CCN(C(=O)N[C@H](C)c2ccccc2)CC1
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7NGM_1_k12
1
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176
P21362
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2GYQ_2_k12
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P07097
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2WKV_1_k12
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78225875
P07339
[C@H1][Branch1][N][OH0][S@@][Branch1][C][OH1][Branch1][Ring1][OH0][H][OH0][H][C@H1][Branch1][N][OH0][S@][Branch1][C][OH1][Branch1][Ring1][OH0][H][OH0][H][C@H1][Branch1][N][OH0][S@@][Branch1][C][OH1][Branch1][Ring1][OH0][H][OH0][H][C@@H1][Branch1][N][OH0][S@][Branch1][C][OH1][Branch1][Ring1][OH0][H][OH0][H][C@H1][Branch...
OS(O)(O)O[C@H]1[C@H](OS(O)(O)O)[C@H](OS(O)(O)O)[C@@H](OS(O)(O)O)[C@H](OS(O)(O)O)[C@H]1OS(O)(O)O
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LKLESVVIVSRHGVRAPTKATQLMQDVTPDAWPTWPVKLGWLTPRGGELIAYLGHYQRQRLVADGLLAKKGCPQSGQVAIIADTDERTRKTGEAFAAGLAPDCAITVHTQVDTSSPDPLFNPLKTGVCQLDNANVTDAILSRAGGSIADFTGHRQTAFRELERVLNFPQSNLCLKRCSLTQALPSELKVSADNVALTGAVSLASMLTEIFLLQQAQGMPEPGWGRITDSHQWNTLLSLHNAQFYLLQRTPEVARSRATPLLDLIKTALTPHPPQKQAYGVTLPTSVLFIAGHDTNLANLGGALELNWTLPGQPDNTPPGG...
4TSR_1_k12
2
-6.5
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7419
P25321
[CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][=CH1][CH1][=CH1][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH1][Ring1][=N]
Nc1cccc(C(=O)O)c1
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ESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEE...
6SPU_2_k12
2
-5.6
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8117
P23847
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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KTLVYCSEGSPEGFNPQLFTSGTTYDASSVPIYNRLVEFKIGTTEIEPSLAERWEVSEDGKTYTFYLRKGVKWQDNKDFKPTRDFNADDVIYSFMRQKDDKNPYHKVSGGSYEYFQGMGMGDLITNVVKVDDNTVRFELTRPESPFLADLAMDFASILSAEYADNMLKAGTPEKVDLNPIGTGPFQLQQYQKDSRILYKAFPGFWGTKPKIDRLVFSITPDASVRYAKLQKNECQIMPYPNPADIARMKEDKTINLMEQPGLNVGYLSFNIEKKPLDNLKVRQALTMAVNKDAIIDAVYQGAGQAAKNLIPPTMWGYNDD...
5F1Q_1_k12
0
-3.2
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174
B4RNT1
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4BJO_1_k12
0
-2.5
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5288834
P03367
[CH3][C@@][Branch1][C][CH3][Branch1][Ring1][OH0][H][CH2][C@H1][Branch1][C][CH3][OH0][H]
C[C@H](O)CC(C)(C)O
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4U5W_1_k12
0
-4.6
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s499
Q01063
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CC[C@H](C)CC=C[C@H](C)CCC[C@H](C)CCCC(C)C
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4QRY_1_k12
1
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s534
P17612
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8F85_1_k12
1
-11.6
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176
Q14432
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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7L28_1_k12
0
-3.9
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s230
P18771
[NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH0][Branch2][Ring1][Ring1][NH0][CH2][CH2][NH0][Branch1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH2][CH2][Ring1][N][CH1][Branch1][Ring2][CH2][CH2][CH3][NH0][Branch1][C][H][CH1][Ring2][Ring1][#Branch2][NH0][Branch1][C][H][H]
CCCC1NC(N)NC(N)=C1N1CCN(c2ccccc2)CC1
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6AOI_1_k12
1
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s40
A0KIZ1
[NH0][Branch1][C][H][CH1][Branch1][C][CH3][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][C][CH3][CH0][Branch1][N][CH2][OH0][P@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][=CH1][Ring2][Ring1][C]
CC1=C(O)C(C)NC=C1COP(=O)(O)O
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2D63_2_k12
2
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8117
Q4L3L8
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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MLSNLKTGNNILGLPEFELNGCRFLYKKGIEKTIITFSAFPPKDIAQKYNYIKDFLSSNYTFLAFLDTKYPEDDARGTYYITNELDNGYLQTIHCIIQLLSNTNQEDTYLLGSSKGGVGALLLGLTYNYPNIIINAPQAKLADYIKTRSKTILSYMLGTSKRFQDINYDYINDFLLSKIKTCDSSLKWNIHITCGKDDSYHLNELEILKNEFNIKAITIKTKLISGGADNEAIAHYREYFKTIIQMLSNLKTGNNILGLPEFELNGCRFLYKKGIEKTIITFSAFPPKDIAQKYNYIKDFLSSNYTFLAFLDTKYPEDDA...
6YUS_3_k12
0
-3.1
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s530
P0DTC1
[NH0][Branch2][Ring2][#Branch2][CH0][=Branch1][C][=OH0][C@@H1][Branch2][Ring1][N][NH0][Branch2][Ring1][#Branch1][CH0][=Branch1][C][=OH0][CH0][=CH1][CH0][=CH0][Branch1][Ring1][OH0][CH3][CH1][=CH1][CH1][=CH0][Ring1][Branch2][NH0][Ring1][O][H][H][CH2][C@@H1][Branch1][C][CH3][CH3][Branch1][C][H][C@@H1][Branch1][=C][CH2][C@...
COc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCN[C@@H]3O)C(=O)[C@@H]3Nc4ccccc4S3)cc12
GdFaRdKfMdAaFdPdScGvKlVqElGlCqMwVkQwVkTaCaGdTpTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRqHcVsIlCpTdSpEvDcMfLaNpPhNpYrEvDvLsLvIvRpKdSdNqHvNrFiLwViQdAdGdNpVdQtLwRrVfIdGdHwSdMdQqNaCrVmLiKiLtKgVtDpTgAtNrPpKsThPwKaYeKaFfVdRaIdQdPaGlQdTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQmCwAtMqRfHpNlFrTwIiKqGdSdFhLdNpGrSrCfGqStVwGtFwNdIdDdYpDrCyVtShFtChYw...
GFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRHNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQC
8HQI_1_k12
1
-8.3
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