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
s624
P28720
[C@@H1][Branch1][C][CH3][Branch2][Ring1][=Branch1][CH2][OH0][C@@H1][Branch1][C][CH3][CH2][OH0][C@@H1][Branch1][C][CH3][CH2][OH0][CH2][C@@H1][Branch1][C][CH3][OH0][H][OH0][CH2][C@@H1][Branch1][C][CH3][OH0][CH2][C@@H1][Branch1][C][CH3][OH0][CH2][C@H1][Branch1][C][CH3][OH0][H]
C[C@H](O)CO[C@H](C)CO[C@H](C)CO[C@H](C)CO[C@@H](C)CO[C@@H](C)COC[C@@H](C)O
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MKMKEFLDLLNESRLTVTLTGAGISTPSGIPDFRGPNGIYKKYSQNVFDIDFFYSHPEEFYRFAKEGIFPMLQAKPNLAHVLLAKLEEKGLIEAVITQNIDRLHQRAGSKKVIELHGNVEEYYCVRCEKKYTVEDVIKKLESSDVPLCDDCNSLIRPNIVFFGENLPQDALREAIGLSSRASLMIVLGSSLVVYPAAELPLITVRSGGKLVIVNLGETPFDDIATLKYNMDVVEFARRVMEEGG
2H2I_1_k12
2
-6.5
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444205
Q8IU60
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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4YG6_2_k12
0
-4.2
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s736
P34913
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C[P@](=O)(O)O[P@](=O)(O)OC[C@@H]1O[C@@H](N2CNC3=C(N)NCNC32)[C@H](O)[C@@H]1O
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PRYLGLMSGTSLDGMDIVLIEQGDRTTLLASHYLPMPAGLREDILALCVPGPDEIARAAEVEQRWVALAAQGVRELLLQQQMSPDEVRAIGSHGQTIRHEPARHFTVQIGNPALLAELTGIDVVADFRRRDVAAGGQGAPLVPAFHQALFGDDDTSRAVLNIGGFSNVSLLSPGKPVRGFDCGPGNVLMDAWIHHQRGEHFDRDGAWAASGQVNHALLASLLAFNLPWLQEHLARHAADIQATLLELSARSISESLLDAQPDCEEVLVCGGGAFNTALMKRLAMLMPEARVASTDEYGIPPAWMEGMAFAWLAHRFLERL...
4MO5_1_k12
2
-7
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176
O28751
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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4GVW_1_k12
0
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s928
P22972
[NH0][Branch1][C][H][Branch2][Ring2][C][S@][=Branch1][C][=OH0][=Branch1][C][=OH0][C@@H1][NH0][Branch1][C][H][C@H1][Branch1][O][CH0][=CH1][CH1][=CH0][Branch1][C][ClH0][SH0][Ring1][=Branch1][NH0][Branch1][C][H][NH0][Ring1][=N][H][C@@H1][CH0][=Branch1][C][=OH0][NH0][Branch1][P][C@@H1][Branch1][C][CH3][CH0][Branch1][=Branc...
C[C@@H](C(=O)N1CCOCC1)N1CC[C@H](NS(=O)(=O)[C@H]2NN[C@@H](c3ccc(Cl)s3)N2)C1=O
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IVGGQECKDGECPWQALLINEENEGFCGGTILSEFYILTAAHCLYQAKRFKVRVGDRNTEQEEGGEAVHEVEVVIKHNRFTKETYDFDIAVLRLKTPITFRMNVAPACLPERDWAESTLMTQKTGIVSGFGRTHEKGRQSTRLKMLEVPYVDRNSCKLSSSFIITQNMFCAGYDTKQEDACQGDSGGPHVTRFKDTYFVTGIVSWGEGCARKGKYGIYTKVTAFLKWIDRSMKT
2J94_1_k12
1
-8.7
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s275
Q58752
[C@@H1][Branch2][Ring1][Branch1][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][OH0][C@@H1][Branch2][Ring1][=C][NH0][CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH0][Ring1][O][NH0][Branch1][C][H][CH2][R...
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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HHSEMTPREIVSELDKHIIGQDNAKRSVAIALRNRWRRMQLNEELRHEVTPKNILMIGPTGVGKTEIARRLAKLANAPFIKVEATKFTEGKEVDSIIRDLTDAAVKMVRVQAIEKNRYRAEELAEERILDVLIPPAKNNWEPSAARQAFRKKLREGQLDDKEIEIDLAAAPMGVEIMAPPGMEEMTSQLQSMFQNLGGQKQKARKLKIKDAMKLLIEEEAAKLVNPEELKQDAIDAVEQHGIVFIDEIDKICKSGPDVSREGVQRDLLPLVEGCTVSTKHGMVKTDHILFIASGAFQIAKPSDLIPELQGRLPIRVELQA...
6PXK_1_k12
1
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679
P37353
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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1LNE_1_k12
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753
P28482
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7N6C_4_k12
0
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s201
Q00511
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O=C1NC(=O)[C@]2(OO)NC(=O)N[C@@H]2N1
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4D17_1_k12
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424917
Q02578
[CH0][Branch1][=Branch1][NH0][Branch1][C][CH3][CH3][=CH1][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch2]
CN(C)C1=CCNC=C1
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5QOH_3_k12
0
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176
P00749
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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4FU8_2_k12
0
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5288845
P53041
[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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5WG8_1_k12
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
s123
P09186
[CH1][=Branch2][Ring1][Ring1][=CH1][C@@H1][Branch1][=N][C@@H1][C@@H1][Branch1][=Branch1][CH2][CH2][CH2][CH2][CH3][OH0][Ring1][Branch2][OH0][H][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H]
CCCCC[C@H]1O[C@@H]1[C@@H](O)C=CCCCCCCCC(=O)O
GdHdKkIkKkGkTkVwVkLwMfRfKpNlVqLfDdVlNvSnVlTlSpVfTvLvDpTpLvTvAlFqLaGdRqSfVkSwLkQkLfIfSaAlTaKdAaDpApNpGqKaGtKdLiGfKdAiTwFgLwEhGaIwIdTpSdLdPpTpLhGdApGrQmStAmFtKmIiNiFgEdWdDdDpGvSsGhIdPgGwAkFmYfImKaNgFqMpQqTgEkFiFfLtVaSwLmTwLiEpDdIdPpNpHdGhSiIwHiFwVgCgNgSfWiIhYhNhAnKvLpFdKpSdDtRdImFtFgAiNqQfTfYdLfPlSvEcTpPrAsPnLrVnKvYvRfEv...
GHKIKGTVVLMRKNVLDVNSVTSVTLDTLTAFLGRSVSLQLISATKADANGKGKLGKATFLEGIITSLPTLGAGQSAFKINFEWDDGSGIPGAFYIKNFMQTEFFLVSLTLEDIPNHGSIHFVCNSWIYNAKLFKSDRIFFANQTYLPSETPAPLVKYREEELHNLRGDGTGERKEWERIYDYDVYNDLGDPDKGENHARPVLGGNDTFPYPRRGRTGRKPTRKDPNSESRSNDVYLPRDEAFGHLKSSDFLTYGLKSVSQNVLPLLQSAFDLNFTPREFDSFDEVHGLYSGGIKLPTDIISKISPLPVLKEIFRTDGEQ...
1IK3_1_k12
1
-7.6
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79015
P42556
[CH2][Branch1][Ring1][OH0][H][OH0][H]
OCO
HdMlCqDvAlFvVaGaTkWkKkLwVdSdSkEdNcFpDlDvYlMcKvElVvGpVqGdFdAvTvRsKvVvAvGvMpAkKtPwNiMwIhIwSdVdNdGpDqVkIiTkIiKwSiEdSiTpFqKdNiTaEiIdSiFdIgLaGqQdEwFdDwEgVqTdAsDsDgRdKtVwKiSwThIwThLaDdGpGqVkLiVwHiVwQtKdWdDpGnKaSiTkTiIwKiRwKhRdEdDpDqKwLiVwViEwCiVdMgKpGpVdTiSmTiRiViYiEgRhAd
HMCDAFVGTWKLVSSENFDDYMKEVGVGFATRKVAGMAKPNMIISVNGDVITIKSESTFKNTEISFILGQEFDEVTADDRKVKSTITLDGGVLVHVQKWDGKSTTIKRKREDDKLVVECVMKGVTSTRVYERA
7FZZ_1_k12
0
-2.3
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0]
6951092
Q02127
[C@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH0][=CH0][Branch1][C][ClH0][CH1][=CH1][CH1][=CH1][Ring1][#Branch1]
N[C@H](Cc1ccccc1Cl)C(=O)O
PdAdLqTdKvSvQlTvDvRlLvEvVlLlLpNaPpKpDdEpIdSpLpNdSdGdKdPdFsRvEvLrEnSvEvLsLvSvRvRlKvKvDvLvQvQvIcYvApEpEpRvEdNfYpLlGvKvLvEvRvEvIvTvRvFlFqVvDvRvGvFaLaEeIdKdSdPdIqLkIaPfLpEvYlIvEvRlMvGvIlDpNcDpTdEpLqSvKvQfIwFaRaVdDdKvNtFiCtLgRaPqMdLdApPsNvLvYlNqYvLcRqKvLvDvRvApLdPdDpPkIhKkIyFkEyIkGaPwChYaRtKpEdSpDpGqKaEqHdLdErEiFfTiMkLiDkFi...
PALTKSQTDRLEVLLNPKDEISLNSGKPFRELESELLSRRKKDLQQIYAEERENYLGKLEREITRFFVDRGFLEIKSPILIPLEYIERMGIDNDTELSKQIFRVDKNFCLRPMLAPNLYNYLRKLDRALPDPIKIFEIGPCYRKESDGKEHLEEFTMLDFSQMGSGCTRENLESIITDFLNHLGIDFKIVGDSCMVFGDTLDVMHGDLELSSAVVGPIPLDREWGIDKPWIGAGFGLERLLKVKHDFKNIKRAARSESYYNGISTNL
7RSM_1_k12
2
-6.2
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31275
P22748
[CH2][OH0][CH2][CH2][OH0][CH2][Ring1][=Branch1]
C1COCCO1
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1WYK_2_k12
0
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s688
P08246
[P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Branch1][Ring1][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][Branch1][NH0][CH2][CH0][Branch1][O][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][OH0][H][=C...
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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3DWF_1_k12
1
-11.5
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125132
P31947
[CH2][Branch2][Ring1][Ring2][CH2][NH0][Branch1][C][H][C@][Branch1][Ring2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H][CH2][NH0][Branch1][C][H][C@@][Branch1][Ring2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H]
OCC(CO)(CO)NCCCNC(CO)(CO)CO
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6YR7_1_k12
0
-4.3
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177
P27616
[CH1][=Branch1][C][=OH0][CH3]
CC=O
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2CNV_3_k12
0
-2
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311
Q7NDN8
[C@@][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][OH0][H]
O=C(O)CC(O)(CC(=O)O)C(=O)O
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3RHF_3_k12
2
-6
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8172
Q96662
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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5IBN_2_k12
0
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8172
P49187
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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8BAZ_2_k12
0
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s1128
P0AB91
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O=C(O)CCCC[C@H]1[C@H]2NC(O)N[C@H]2C[S@@]1=O
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EAGITGTWYNQLGSTFIVTAGADGALTGTYESAVGNAESRFVLTGRYDSAPATDGSGTALGWTVAWKNNYRNAHSATTWSGQYVGGAEARINTQWLLTSGTTEANAWKSTLVGHDTFTKVK
3T6F_2_k12
1
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s232
B9KG20
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NC(=O)C1=CC=CN([C@@H]2O[C@H](CO[P@@](=O)(O)O[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)C1
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MVTVAVPKERAPGERRVALVPEVVARLVKGGARVRVERGAGEGAYHPDEAYQEAGAEVVERGELLKGAHLLFTVQPPPEDLIQALEPGAIVVGFVQPHKNLELVRALQAKKATVIAMELIPRITRAQSMDALSSQATVAGYLAAIHAARLSPRFFPMLTTAAGTIRPAKVMVMGVGVAGLMAIATAKRLGAQVFAYDVRKAALEQALSLGAKPIELPISAEGEGGYARELTEEEKRIQHEALRDHVAGMDVLITTAQVPGRRAPILLTEDMVERLKPGTVVVDLAAESGGNCVLTKPGEVVEVRGVRVYGPLNLPSELSV...
4J1T_3_k12
1
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71082
P00968
[C@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][CH2][NH0][Branch1][C][H][H]
NCCC[C@@H](N)C(=O)O
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MPKRTDIKSILILGAGPIVIGQACEFDYSGAQACKALREEGYRVILVNSNPATIMTDPEMADATYIEPIHWEVVRKIIEKERPDAVLPTMGGQTALNCALELERQGVLEEFGVTMIGATADAIDKAEDRRRFDVAMKKIGLETARSGIAHTMEEALAVAADVGFPCIIRPSFTMGGSGGGIAYNREEFEEICARGLDLSPTKELLIDESLIGWKEYEMEVVRDKNDNCIIVCSIENFDAMGIHTGDSITVAPAQTLTDKEYQIMRNASMAVLREIGVETGGSNVQFAVNPKNGRLIVIEMNPRVSRSSALASKATGFPIA...
1KEE_2_k12
0
-4.7
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6385
P03369
[C@][Branch1][C][CH3][Branch1][C][CH3][Branch1][C][CH3][NH0][Branch1][C][H][H]
CC(C)(C)N
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PQITLWKRPLVTIRIGGQLKEALLDTGADDTVLEEMNLPGKWKPKMIGGIGGFIKVRQYDQIPVEICGHKAIGTVLVGPSPVNIIGRNLLTQIGCTLNFNPQITLWKRPLVTIRIGGQLKEALLDTGADDTVLEEMNLPGKWKPKMIGGIGGFIKVRQYDQIPVEICGHKAIGTVLVGPSPVNIIGRNLLTQIGCTLNF
2FGU_2_k12
0
-3.3
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284
P02974
[CH1][=Branch1][C][=OH0][OH0][H]
O=CO
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6A0R_2_k12
0
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8117
P35557
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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4L0C_1_k12
0
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115348
P16083
[CH0][Branch1][C][IH0][=CH0][Branch1][N][CH2][CH2][NH0][Branch1][=Branch1][CH0][=Branch1][C][=OH0][CH3][H][CH0][=CH0][Branch1][Branch1][NH0][Ring1][=N][H][CH1][=CH1][CH0][Branch1][Ring1][OH0][CH3][=CH1][Ring1][#Branch2]
COc1ccc2[nH]c(I)c(CCNC(C)=O)c2c1
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AGKKVLIVYAHQEPKSFNGSLKNVAVDELSRQGCTVTVSDLYAMNFEPRATDKDITGTLSNPEVFNYGVETHEAYKQRSLASDITDEQKKVREADLVIFQFPLYWFSVPAILKGWMDRVLCQGFAFDIPGFYDSGLLQGKLALLSVTTGGTAEMYTKTGVNGDSRYFLWPLQHGTLHFCGFKVLAPQISFAPEIASEEERKGMVAAWSQRLQTIWKEEPIPCTAHWHFGQAGKKVLIVYAHQEPKSFNGSLKNVAVDELSRQGCTVTVSDLYAMNFEPRATDKDITGTLSNPEVFNYGVETHEAYKQRSLASDITDEQKK...
2QX9_1_k12
1
-7.6
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s522
P29476
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4ZOG_2_k12
1
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s975
Q6P988
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O=C1CCC[C@H]2N[C@@H](NC3Nc4ccccc4O3)N[C@@]3(C=CC=CC3)[C@H]12
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6Q91_1_k12
1
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753
Q8Z6A7
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7EE6_1_k12
0
-3.4
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753
P00163
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5O1G_2_k12
0
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176
A4W515
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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5ERE_1_k12
0
-3.5
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5XN9_2_k12
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24139
203026
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4XR6_6_k12
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444205
O75874
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2D6O_2_k12
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5C7Y_2_k12
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4668
Q8I6V3
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3ZUI_1_k12
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C0HK20
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OCC(O)CO
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3E05_1_k12
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s59
P13726
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3PLA_1_k12
1
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90655273
P42330
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OS(O)(O)CCN1CCOCC1
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4TRM_1_k12
0
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447053
O75367
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C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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7Q1P_4_k12
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7525
Q59DX8
[OH0][CH2][CH2][NH0][Branch1][Ring1][CH2][CH3][CH2][CH2][Ring1][Branch2]
CCN1CCOCC1
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5DOG_1_k12
0
-3.9
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679
P28720
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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3RXT_1_k12
0
-2
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174
P62828
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6A3A_1_k12
0
-2.9
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174
Q6JHU9
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6DNQ_1_k12
0
-2.8
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753
Q76LV2
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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TICADGTSVANGACCKLIPVVKDLTENLFEGECGDAAHGALRLVFHDAIAISPTLGGGGADGSIAVFNATELTFHANTGIDDVLDAVGPFLLKHSDVMTPGDFIQLAGAVSLTQCNGAPRVKFVMGRPPPKAAAPNLLVPEPFDSVATILQRFGELGFTKEETVAVIGGSHSVAGADDIVPNEQGIPFDQTPSIFDTQIFVDVQLRGTMIPGNGTTEGEVETAVPGTVRLQSDHLLARDASTSCIWQSFVNQQSKMAQVFGEAIFKMSLLGQTQSKLIDCSEVIPRAIPFSHGPATLPPGQTLKDIEQACAASPFPTLST...
8QX0_2_k12
0
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s602
P15121
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ASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVHQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF
2ACU_1_k12
1
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679
P42061
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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7R6Z_3_k12
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440733
P0DTU4
[CH1][=CH0][Branch1][Branch1][CH1][=CH1][CH1][=OH0][CH1][=CH1][CH0][Branch1][Ring1][OH0][H][=CH1][Ring1][N]
O=CC=Cc1ccc(O)cc1
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2D02_1_k12
2
-5.5
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11840949
P0C0Y9
[CH2][Branch1][O][CH2][CH2][C@H1][Branch1][Ring2][CH2][CH1][=OH0][OH0][H][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCC[C@@H](O)CC=O
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HYTCVGCVLVVSVIEQLAQVHNSTVQASMERLCSYLPACYMMVHVFGADIIKLFDNADVVCHTLEFCKQEPLCHLYPLQKIKLAIKNSVPIKDVDSDKYSIFPTLRGYHWRGRDCNDSDKTVYPGRRPDNWDAHRDSNCNGIWGVDPKDGIPYEKKFCEGSQPRGIILLGDAAGAHFHIPPEWLTVSQMSVNSFLNLPTAVTNELDWPQLSGTTGFLDSASKIKENSIYLRLRKRNRCNHRDYQNISKNGASSRNVKSLIESLSRNQLLDHPAIVIYAMIGNDVCNGRKTDPVSAMTTPEQLYANVLKMLEALNSHLPTG...
5W7A_2_k12
0
-4.4
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176
P58154
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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4OVI_5_k12
0
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174
Q60737
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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8EFN_1_k12
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447053
P08246
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s15
P20533
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NC1=C2NC=CC=C2C=CN1
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SEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDD...
6YNR_1_k12
2
-6.6
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753
P0DTC1
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
MdEaEpIdNfTqKlEvVlAlQvRvIlTvTvEvLcKvRvYvSvInPqQlAqIlFcAcQcRqVqLvCvRhSgQsGvTvLsSvDcLcLsRvNpPpKdPgWrSvKpLdKdSpGvRpEvTsFsRvRsMsWvKvWlLvQpEdPdEvFvQcRvMvSvAsLsRvLrPpRdLdVdFaTdDvVvQlRvRvTvLlHvAvIvFcKvEpNpKlRdPdSdKlEvLrQlIvTvIsScQvQvLrGvLhEdLsSvTvVsSvNvFvFsMvNvAcRvRvRpSvLpDdKd
MEEINTKEVAQRITTELKRYSIPQAIFAQRVLCRSQGTLSDLLRNPKPWSKLKSGRETFRRMWKWLQEPEFQRMSALRLPRLVFTDVQRRTLHAIFKENKRPSKELQITISQQLGLELSTVSNFFMNARRRSLDK
2D5V_1_k12
0
-2.2
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679
G9BIY1
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
SdGaFdRdKqMdAaFdPdScGvKlVqElGlCqMwVkQwVkTaCaGdThTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVsIlCdTdSvEvDcMqLaNpPhNpYsEvDvLsLcIvRvKdSdNqHvNrFiLwViQaAqGpNhVdQtLwRrVfIdGdHwSdMqQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsThPwKaYeKaFfVdRaIdQdPaGlQaTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQiCwAtMqRfPnNlFrTwItKqGdSdFhLdNpGrSrCfGqStVwGtFwNdIdDdYvDgCyVtShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
7GEW_1_k12
0
-2
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8117
P29476
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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6SXY_3_k12
0
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92974145
Q9FD71
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3UYL_1_k12
1
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s899
P22102
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CC1=C2N[C@H](N[C@@H](C)C3NC=C(F)CN3)NC(NC3=CN(C)CN3)=C2SC1
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4C61_1_k12
1
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s702
Q9WMX2
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CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cccc(C(=O)NC(C)(C)C(=O)NC4NNCS4)c3)cc12
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SMSYTWTGALITPCVYATTSRSASLRQKKVTFDRLQVLDDHYRDVLKEMKAKASTVKAKLLSVEEACKLTPPHSARSKFGYGAKDVRNLSSKAVNHIRSVWKDLLEDTETPIDTTIMAKNEVFCVQPEKGGRKPARLIVFPDLGVRVCEKMALYDVVSTLPQAVMGSSYGFQYSPGQRVEFLVNAWKAKKCPMGFAYDTRCFDSTVTENDIRVEESIYQCCDLAPEARQAIRSLTERLYIGGPLTNSKGQNCGYRRCRASGVLTTSCGNTLTCYLKAAAACRAAKLQDCTMLVNGDDLVVICESAGTQEDEASLRAFTEA...
5PZO_2_k12
1
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8172
P9WQA9
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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GLLAEAMVDLGAIEHNVRVLREHAGHAQLMAVVKADGYGHGATRVAQTALGAGAAELGVATVDEALALRADGITAPVLAWLHPPGIDFGPALLADVQVAVSSLRQLDELLHAVRRTGRTATVTVKVDTGLNRNGVGPAQFPAMLTALRQAMAEDAVRLRGLMSHMVYADKPDDSINDVQAQRFTAFLAQAREQGVRFEVAHLSNSSATMARPDLTFDLVRPGIAVYGLSPVPALGDMGLVPAMTVKCAVALVKSIRAGEGVSYGHTWIAPRDTNLALLPIGYADGVFRSLGGRLEVLINGRRCPGVGRICMDQFMVDLGP...
6SCZ_4_k12
0
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1195
P22073
[P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch1][O][OH0][P@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][OH0][CH2][CH2][CH0][=Branch1][C][=CH2][CH3]
C=C(C)CCO[P@](=O)(O)OP(=O)(O)O
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2F8Z_1_k12
2
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1103
O48661
[CH2][Branch1][=C][CH2][NH0][Branch1][C][H][CH2][CH2][CH2][NH0][Branch1][C][H][H][CH2][CH2][NH0][Branch1][C][H][CH2][CH2][CH2][NH0][Branch1][C][H][H]
NCCCNCCCCNCCCN
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3B7P_2_k12
2
-5.7
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753
O74036
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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2I13_1_k12
0
-2.9
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8117
P52704
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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3C6X_1_k12
0
-3.1
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444791
Q498M4
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4QB2_1_k12
2
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s636
P01876
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NC1=C2NCN([C@H]3O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)C2NCN1
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2C05_1_k12
1
-7.8
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s603
P27882
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NC1=CCN([C@@H]2S[C@@](O)(CO)[C@@H](O)[C@H]2O)C(O)N1
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8J5H_1_k12
1
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448503
Q14145
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8J0R_4_k12
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176
P02945
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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7LHJ_2_k12
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867
Q13627
[CH2][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH0][=Branch1][C][=OH0][OH0][H]
O=C(O)CC(=O)O
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5MFT_2_k12
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5414
P02945
[CH2][Branch1][O][CH2][OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
CCCCCCCCOCCOCCOCCOCCO
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3M8D_1_k12
0
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101600275
Q9A1S2
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CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC
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TNRDQESSGFAWWAGNARLINLSGKLLGAHVAHAGLIVFWAGAMTLFELAHFIPEKPMYEQGLILIPHIATLGWGVGPGGEVVDTFPFFVVGVVHLISSAVLGFGGVYHAIRGPETLEEYSSFFGYDWKDKNKMTTILGFHLIVLGIGALLLVAKAMFFGGLYDTWAPGGGDVRVITNPTLDPRVIFGYLLKSPFGGEGWIVSVNNLEDVVGGHIWIGLICIAGGIWHILTTPFGWARRAFIWSGEAYLSYSLGALSMMGFIATCFVWFNNTVYPSEFYGPTGPEASQAQAMTFLIRDQKLGANVGSAQGPTGLGKYLMR...
4IL6_11_k12
2
-5.5
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753
P31808
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3E9Q_2_k12
0
-2.8
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444205
P05164
[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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VNCETSCVQQPPCFPLKIPPNDPRIKNQADCIPFFRSCPACPGSNITIRNQINALTSFVDASMVYGSEEPLARNLRNMSNQLGLLAVNQRFQDNGRALLPFDNLHDDPCLLTNRSARIPCFLAGDTRSSEMPELTSMHTLLLREHNRLATELKSLNPRWDGERLYQEARKIVGAMVQIITYRDYLPLVLGPTAMRKYLPTYRSYNDSVDPRIANVFTNAFRYGHTLIQPFMFRLDNRYQPMEPNPRVPLSRVFFASWRVVLEGGIDPILRGLMATPAKLNRQNQIAVDEIRERLFEQVMRIGLDLPALNMQRSRDHGLPG...
1D2V_3_k12
0
-4.3
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2995
Q95M18
[CH1][=CH1][CH1][=CH1][CH0][=CH0][Ring1][=Branch1][NH0][Branch1][=Branch2][CH2][CH2][CH2][NH0][Branch1][C][CH3][H][CH0][=CH0][Branch1][Branch1][CH2][CH2][Ring1][=N][CH1][=CH1][CH1][=CH1][Ring1][Branch2]
CNCCCN1c2ccccc2CCc2ccccc21
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REHWATRLGLILAMAGNAVGLGNFLRFPVQAAENGGGAFMIPYIIAFLLVGIPLMWIEWAMGRYGGAQGHGTTPAIFYLLWRNRFAKILGVFGLWIPLVVAIYYVYIESWTLGFAIKFLVGLVPEPPPTDPDSILRPFKEFLYSYIGVPKGDEPILKPSLFAYIVFLITMFINVSILIRGISKGIERFAKIAMPTLFILAVFLVIRVFLLETPNGTAADGLNFLWTPDFEKLKDPGVWIAAVGQIFFTLSLGFGAIITYASYVRKDQDIVLSGLTAATLNEKAEVILGGSISIPAAVAFFGVANAVAIAKAGAFNLGFIT...
2QJU_2_k12
1
-8.7
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753
P23686
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6VCY_1_k12
0
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s924
Q95M18
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COC(O)c1c(O)cc(O)c(Cl)c1CC[C@@H]1NC=CN1Cc1ccc(Cl)o1
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5IN9_3_k12
1
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s574
P29476
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1Z69_1_k12
1
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753
P17931
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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TLRSVCVFCGASPGASPVYQEAAVALGRHLAERGLTLVYGGGAVGLMGTVADAALAAGGEVIGIIPQSLQEAEIGHKGLTRLEVVDGMHARKARMAELADAFIALPGGLGTLEALFEVWTWGQLGYHAKPLGLLEVNGFYDPLLTFLDHLVDERFVRAEHRGMLQRGASPEALLDALAAWTP
5ZBK_3_k12
0
-2.7
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s494
P29317
[NH0][Branch1][C][H][Branch2][Ring1][Branch1][CH1][CH0][Branch1][#Branch2][NH0][Branch1][C][H][C@@H1][Branch1][C][CH3][CH3][=CH1][CH1][=CH1][CH1][=CH1][Ring1][N][C@H1][Branch1][C][CH3][CH3]
CC(C)NC1=CC=CC=CC1NC(C)C
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STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGA...
4Y43_1_k12
2
-5.7
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444205
P38942
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2IFR_1_k12
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s37
P20536
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4YIG_1_k12
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s689
P03366
[CH2][Branch1][O][N@@+1][Branch1][C][CH3][Branch1][C][CH3][CH2][OH0][H][CH2][CH2][CH1][=CH1][CH3]
CC=CCCC[N+](C)(C)CO
MdVfRaDkAaYfIfAdKdNaYpNlChVgYaEaCdFdRfDqAvYvClNqEvLvCqTvKvNqGpAfSpSgGwYgCfQdWaLpGdKpYrGhNgAgCiWiCtYhAgLgPdDvNvVtPdIgRhVdPpGdKdChRd
MVRDAYIAKNYNCVYECFRDAYCNELCTKNGASSGYCQWLGKYGNACWCYALPDNVPIRVPGKCR
2YEO_2_k12
0
-3.2
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244
P14350
[CH1][=CH0][Branch1][Ring2][CH2][OH0][H][CH1][=CH1][CH1][=CH1][Ring1][=Branch2]
OCc1ccccc1
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EDVYQNFEELKNNEDPSDYGVVTKETGSPVLVLAIHGGGIEGGTSEVARELSKEYSMYLFEGLKSAGNSVLHITSTHFDEPRALKMTGNHEYVISLHGYAEEDQQIEVGGTDRVRAADLVEKLQHAGFPAVLLNMDHPHAGVSPNNIANKSKTGLSIQIEMSTGFRKSLFGIFSLKSRAVTQNERFYEFTEVMFRFLKNSYL
5ONL_1_k12
0
-3.9
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82313
P51449
[C@@H1][Branch1][Ring1][OH0][H][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][Ring2]
CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O
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DVSFRLSGADPSSYGMFIKDLRNALPHTEKVYNIPLLLPSVSGAGRYLLMHLFNYDGNTITVAVDVTNVYIMGYLALTTSYFFNEPAADLASQYVFRSARRKITLPYSGNYERLQIAAGKPREKIPIGLPALDTAISTLLHYDSTAAAGALLVLIQTTAEAARFKYIEQQIQERAYRDEVPSSATISLENSWSGLSKQIQLAQGNNGVFRTPTVLVDSKGNRVQITNVTSNVVTSNIQLLLNTKNI
4RZJ_2_k12
2
-6.4
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s703
Q5R774
[OH0][=CH0][Branch2][Ring2][Ring1][NH0][CH2][CH2][CH0][=CH0][Branch1][#Branch1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][C@H1][Ring1][#Branch2][CH2][NH0][CH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][CH0][Ring1][#Branch2][=OH0][C@@H1][CH2][CH2][CH2][CH2][C@@H1][Ring1][=Branch1][CH1][NH0][Branc...
O=C1c2ccccc2C(=O)N1C[C@@H]1c2ccccc2CCN1C(=O)[C@@H]1CCCC[C@@H]1C1NN=NN1
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RLIYTAGGYFRQSLSYLEAYNPSDGTWLDLADLQVPRSGLAGCVVGGLLYAVGGRNNSPDGNTDSSALDCYNPMTNQWSPCAPMSVPRNRIGVGVIDGHIYAVGGSHGCIHHNSVERYEPERDEWHLVAPMLTRRIGVGVAVLNRLLYAVGGFDGTNRLNSAECYYPERNEWRMITAMNTIRSGAGVCVLHNCIYAAGGYDGQDQLNSVERYDVETETWTFVAPMKHRRSALGITVHQGRIYVLGGYDGHTFLDSVECYDPDTDTWSEVTRMTSGRSGVGVAVTLE
4L7C_2_k12
1
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s653
Q93GI5
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CCCCCCOCCOCCNC(=O)c1ccc(C(=O)O)c(C2=C3CC=C(N(C)C)C=C3Oc3cc(N(C)C)ccc32)c1
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GIGTGFPFDPHYVEVLGERMHYVDVGPRDGTPVLFLHGNPTSSYVWRNIIPHVAPTHRCIAPDLIGMGKSDKPDLGYFFDDHVRFMDAFIEALGLEEVVLVIHDWGSALGFHWAKRNPERVKGIAFMEFIRPIPTWDEWPEFARETFQAFRTTDVGRKLIIDHNVFIEGTLLMGVVRPLTEVEMDHYREPFLNPVDREPLWRFPNELPIAGEPANIVALVEEYMDWLHQSPVPKLLFWGTPGVLIPPAEAARLAKSLPNCKAVDIGPGLNLLQEDNPDLIGSEIARWLSTLEI
6ZVX_2_k12
1
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753
Q06187
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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DIPQPIRGDKGATVKIPRNIERDRQNPDMLVPPETDHGTVSNMKFSFSDTHNRLEKGGYAREVTVRELPISENLASVNMRLKPGAIRELHWHKEAEWAYMIYGSARVTIVDEKGRSFIDDVGEGDLWYFPSGLPHSIQALEEGAEFLLVFDDGSFSSTFQLTDWLAHTPKEVIAANFGVTKEEISNLPGKEKYIFENQLPGSLKDDIVEGPNGEVPYPFTYRLLEQEPIESEGGKVYIADSTNFKVSKTIASALVTVEPGAMRELHWHPNTHEWQYYISGKARMTVFASDGHARTFNYQAGDVGYVPFAMGHYVENIGDE...
2UYA_2_k12
0
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174
P03951
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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PKSMQCKVILLDGSEYTCDVEKRSRGQVLFDKVCEHLNLLEKDYFGLTYRDAENQKNWLDPAKEIKKQVRSGAWHFSFNVKFYPPDPAQLSEDITRYYLCLQLRDDIVSGRLPCSFVTLALLGSYTVQSELGDYDPDECGSDYISEFRFAPNHTKELEDKVIELHKSHRGMTPAEAEMHFLENAKKLSMYGVDLHHAKDSEGVEIMLGVCASGLLIYRDRLRINRFAWPKVLKISYKRNNFYIKIRPGEFEQFESTIGFKLPNHRAAKRLWKVCVEHHTFFRLL
5RZB_1_k12
0
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445184
O95180
[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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8AIC_2_k12
0
-3.7
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s675
P02701
[CH2][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Branch2][C@H1][Branch1][Ring1][OH0][H][OH0][H][OH0][Ring1][P]
OC(O)[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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AVCPDGTRVSHAACCAFIPLAQDLQETIFQNECGEDAHEVIRLTFHDAIAISRSQGPKAGGGADGSMLLFPTVEPNFSANNGIDDSVNNLIPFMQKHNTISAADLVQFAGAVALSNCPGAPRLEFLAGRPNKTIAAVDGLIPEPQDSVTKILQRFEDAGGFTPFEVVSLLASHSVARADKVDQTIDAAPFDSTPFTFDTQVFLEVLLKGVGFPGSANNTGEVASPLPLGSGSDTGEMRLQSDFALAHDPRTACIWQGFVNEQAFMAASFRAAMSKLAVLGHNRNSLIDCSDVVPVPKPATGQPAMFPASTGPQDLELSCP...
3M5Q_2_k12
0
-3.7
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