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
90655273
P29476
[CH2][Branch1][#Branch2][CH2][NH0][CH2][CH2][OH0][CH2][CH2][Ring1][=Branch1][S@@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H]
OS(O)(O)CCN1CCOCC1
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MQVNRLPFFTNHFFDTYLLISEDTPVGSSVTQLLARDMDNDPLVFGVSGEEASRFFAVEPDTGVVWLRQPLDRETKSEFTVEFSVSDHQGVITRKVNIQVGDVNDNAPTFHNQPYSVRIPENTPVGTPIFIVNATDPDLGAGGSVLYSFQPPSPFFAIDSARGIVTVIQELDYEVTQAYQLTVNATDQDKTRPLSTLANLAIIITDLE
4APX_1_k12
0
-3.9
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s643
O68718
[CH2][Branch2][Branch1][=Branch2][C@@H1][C@@H1][Branch1][O][OH0][P@@][=Branch1][C][=OH0][Branch1][C][OH1][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][C][H][H][=CH0][Ring1][O][NH0][Branch1][C][H][CH2][Ring1]...
CC(C)(CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](N2CNC3=C(N)NCNC32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(N)=O
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APAGRQAGQQATVDRLRTQVTGFLSGALGKLQALSAQNMDPELAQFRVLDVDRAIMPLLIVAENARNPGLNLVPLHMDMAEDEEVRTQPPMAGSRHIAEFVASARPGRYRAVIDDGSHTRAADIRKDASGTSVIVVDPLRKEKDESAYVDYADNVNMEFGEHAKCAFIPVDIQKSSFDCRILSLSLALKMHDKDDAFAAFHETLRNGDPSHHVSRAQQTEELGATLVLDGAPLVDARMMKHGQAASSVSRYLGNHPEQSTVPVNKRNETLGERTTRHLVKRKVRNRTSGETKEITFSNSVEQKRIALLNRAASYVNSAPP...
5W40_1_k12
2
-6.8
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8200
Q9Y286
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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4OPR_1_k12
0
-3.7
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s670
P07256
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1KB9_4_k12
2
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444205
P09874
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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5J9H_1_k12
0
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753
Q56YU0
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4KN9_1_k12
0
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s725
P13006
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COc1cc([C@@H](CC(=O)O)c2ccc(C)c(CN3CCOc4ccccc4S3(=O)=O)c2)cc2c1N(C)NN2
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VGRLIYTAGGYFRQSLSYLEAYNPSNGSWLRLADLQVPRSGLAGCVVGGLLYAVGGRNNSPDGNTDSSALDCYNPMTNQWSPCASMSVPRNRIGVGVIDGHIYAVGGSHGCIHHSSVERYEPERDEWHLVAPMLTRRIGVGVAVLNRLLYAVGGFDGTNRLNSAECYYPERNEWRMITPMNTIRSGAGVCVLHNCIYAAGGYDGQDQLNSVERYDVETETWTFVAPMRHHRSALGITVHQGKIYVLGGYDGHTFLDSVECYDPDSDTWSEVTRMTSGRSGVGVAVTMEPC
6QMK_1_k12
1
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6503
P00396
[C@][Branch1][=Branch1][NH0][Branch1][C][H][H][Branch1][Ring2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H]
NC(CO)(CO)CO
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5O4E_7_k12
0
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15742877
P01008
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CO[C@H]1[C@H](O)[C@@H](C)OC[C@@H]1OC
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s974
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5S3S_1_k12
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s319
A4T5M9
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4FDP_1_k12
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64960
Q6BIS1
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O
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4XR6_4_k12
2
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81260
P30291
[CH2][Branch2][Ring1][C][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO
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5HVD_3_k12
0
-3.9
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448381
O34919
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2XY3_1_k12
1
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s45
Q8Y5E4
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CC1=C(O)C(C)NC=C1COP(=O)(O)O
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1P3W_1_k12
2
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753
O53871
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7O1L_1_k12
0
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23492
P47122
[CH3][NH0][CH1][=CH0][Branch1][Branch2][CH2][CH2][NH0][Branch1][C][H][H][CH0][=CH0][Ring1][#Branch2][CH1][=CH1][CH1][=CH1][Ring1][=Branch1]
Cn1cc(CCN)c2ccccc21
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KEILIEAPSYAPNSFTFDSTNKGFYTSVQDGRVIKYEGPNSGFVDFAYASPYWNKAFCENSTDAEKRPLCGRTYDISYNLQNNQLYIVDCYYHLSVVGSEGGHATQLATSVDGVPFKWLYAVTVDQRTGIVYFTDVSTLYDDRGVQQIMDTSDKTGRLIKYDPSTKETTLLLKELHVPGGAEVSADSSFVLVAEFLSHQIVKYWLEGPKKGTAEVLVKIPNPGNIKRNADGHFWVSSSEELDGNMHGRVDPKGIKFDEFGNILEVIPLPPPFAGEHFEQIQEHDGLLYIGTLFHGSVGILV
4IMB_1_k12
2
-6.8
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64960
P07550
[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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5D5B_5_k12
0
-4.3
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s156
P28845
[P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Branch1][C][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][Ring2][NH0][CH2][CH0][Branch1][#Branch2][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=OH0][=CH1...
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](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C1
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EFRPEMLQGKKVIVTGASKGIGREMAYHLAKMGAHVVVTARSKETLQKVVSHCLELGAASAHYIAGTMEDMTFAEQFVAQAGKLMGGLDMLILNHITNTSLNLFHDDIHHVRKSMEVNFLSYVVLTVAALPMLKQSNGSIVVVSSLAGKVAYPMVAAYSASKFALDGFFSSIRKEYSVSRVNVSITLCVLGLIDTETAMKAVSGIVHMQAAPKEECALEIIKGGALRQEEVYYDSSRWTTLLIRNPCRKILEELYSTSYNMD
5QII_1_k12
1
-11.2
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174
Q5NVQ3
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3BBJ_1_k12
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174
Q9Y697
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4UDK_2_k12
0
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s48
Q68VY7
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4IIN_2_k12
1
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s40
Q9URS1
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CC1=C(O)C(C)NC=C1COP(=O)(O)O
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1RQX_2_k12
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s211
P9WIL1
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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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1WNL_1_k12
1
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78225628
A0R4M9
[NH0][Branch1][C][H][Branch1][=N][CH2][CH2][S@@][Branch1][C][OH1][Branch1][Ring1][OH0][H][OH0][H][C@H1][CH2][CH2][CH2][CH2][CH2][Ring1][=Branch1]
OS(O)(O)CCNC1CCCCC1
GdDaSwDqFeVeVeVeAeNaRaLdPqIaDdLpWhKdRgShPdGfGdLpVvTvAlLcEqPvLvLlRvRvRtRqGyAeWyIeGhWaPhGpIdPaDqSdDdEqDdPwIdVdDpGvDsLyViLyYgPhVqRhLhShApDvDlVcAvQlYlYpElGnFcSpNvAqTaLvWvPcLlYqHqDvVnIpVdKpPhIdYaNdRvQvWsWvEvRsYlVvEvVsNlRlRsFsAlEvAsTcSvRvAvAhAdRfGlAgTeVyWeVyQeDeYdQsLnQlLqVnPlKqMsLnRcEvLvRhPvDrLyTaIyGeFyFeLhHlIwPhFgPhPaVpEvLs...
GDSDFVVVANRLPIDLWKRSPGGLVTALEPLLRRRRGAWIGWPGIPDSDEDPIVDGDLVLYPVRLSADDVAQYYEGFSNATLWPLYHDVIVKPIYNRQWWERYVEVNRRFAEATSRAAARGATVWVQDYQLQLVPKMLRELRPDLTIGFFLHIPFPPVELFMQLPWRTEITDGLLGADLVGFHLPGGAQNFLFLARRLVGANTSRASVGVRSKFGEVQIGSRTVKVGAFPISIDSADLDRQARQRSIRQRARQIRAELGNPRRILLGVDRLDYTKGIDVRLQAFAELLAEGRVNREDTVFVQLATPSRERVEAYRLLRDD...
5K5C_2_k12
0
-4.7
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s810
Q9XBQ3
[CH1][Branch2][Ring1][Branch1][CH0][Branch1][P][NH0][Branch1][C][H][CH2][CH0][=CH1][CH1][=CH1][CH0][Branch1][C][CH3][=CH1][Ring1][#Branch1][=OH0][CH1][=CH0][Branch2][Ring1][Branch1][CH0][Branch1][P][NH0][Branch1][C][H][CH2][CH0][=CH1][CH0][Branch1][C][CH3][=CH1][CH1][=CH1][Ring1][#Branch1][=OH0][NH0][Branch1][C][H][CH2...
Cc1cccc(CNC(=O)C2=CC(C(=O)NCc3cccc(C)c3)NCN2)c1
YdNdVdFdPdRpTaLqKfWdSpKdMqNeLfTeYeReIaVpNdYdTaPpDqMdTdHpSvElVlEvKvAlFlKvKvAlFvKcVlWlSvDqVfTfPvLhNdFyThRyLdHhDdGdIdAtDqIeMyIeSyFeGdIaKaEdHdGpDdFpYdPgFhDdGaPeSdGdLdLaAwHaAaFaPtPhGdPpNdYrGqGlDyAiHyFgDyDnDsEwThWeTdScSaSpKpGtYhNdLsFsLlVvAsAsHlErFnGlHrSsLgGgLdDaHaSdKcDpPpGpAaLsMrFhPpIdYdTdYdTpGpKdSpHdFdMdLhPdDvDvDsVsQvGvInQc...
YNVFPRTLKWSKMNLTYRIVNYTPDMTHSEVEKAFKKAFKVWSDVTPLNFTRLHDGIADIMISFGIKEHGDFYPFDGPSGLLAHAFPPGPNYGGDAHFDDDETWTSSSKGYNLFLVAAHEFGHSLGLDHSKDPGALMFPIYTYTGKSHFMLPDDDVQGIQSLYGPGDED
1XUC_1_k12
1
-12.4
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s575
A0A452E9Y6
[P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Branch1][C][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][Ring2][NH0][CH2][CH0][Branch1][#Branch2][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=OH0][=CH1...
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](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C1
MdFfEaKdGdYdVfDdEpNlYwIdRfVaPaKlDvRrLqFlSvFlIqVlRvVlLcTvKlLlGpVaPdEsEvDlAsKnIlVlAsDvNqLqVsMlAcDlLlRlGpVnEvSlHqGhVcQlRcLsKvRlYvVsDlGqIsIvSlGvGlVaNdLrHdPwKpIwRdVwIdRdEdGdPlSaYeAtLqIiDeGrDnErGhLeGqQsVvVnGlYvRvSqMlKvLqAqIlKvKsAcKvDvTpGqIkGhIkVyIkAyRkNnSyNaHdYrGgIfAqGqYvYsAqLvMvAqAqEvEvGlMwIkGkIkSkMkTwNfSaRaPqLfVaAdPaTaGpGg...
MFEKGYVDENYIRVPKDRLFSFIVRVLTKLGVPEEDAKIVADNLVMADLRGVESHGVQRLKRYVDGIISGGVNLHPKIRVIREGPSYALIDGDEGLGQVVGYRSMKLAIKKAKDTGIGIVIARNSNHYGIAGYYALMAAEEGMIGISMTNSRPLVAPTGGIERILGTNPIALAAPTKDKPFLLDMATSVVPIGKLEWAINREGNITTKVEEVFNGGALLPLGGFGELLGGHKGYGLSLMVDILSGILSGGTWSKYVKNTSEKGSNVCHFFMVIDIEHFIPLEEFKEKISQMIEEIKSSRKHPEFERIWIHGEKGFLTMET...
1V9N_1_k12
1
-10.4
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s661
P18669
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TNCDREPIHIPGAIQPHGVLLVLSEPGLVLTHASENAPAVLGNSAEQLLGAPLGHFIEPSVREPLEADLRSARLKQLNPLKVVWRVDGVDRFFDGIAHRHQGRLILELEPSSHREAVPFLSFFHAVRDGLSRLRDARDLQELCEAVVQEVRGLTGFDRAIIYRFDAEWNGSVIAEARDARADPYLGLHFPASDIPRQARELYQLNWLRIIPTIDYQPARVRALPGHGEPLDLSFSVLRSVSPIHLEYLHNMGVQASMSISLMKDGKLWGLISCHQVSGTRYVPYEVRTACEFLGEVMSSLLAAK
4RQ9_2_k12
1
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70931
P09651
[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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3KZQ_1_k12
0
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16227946
Q63450
[CH0][Branch1][#C][NH0][Branch1][C][H][CH2][CH0][Branch1][=Branch1][NH0][Branch1][C][CH3][H][=OH0][=CH0][Branch1][#Branch2][CH0][=Branch1][C][=OH0][NH0][Branch1][C][CH3][H][CH1][=CH1][CH1][=CH1][Ring2][Ring1][Ring1]
CNC(=O)CNc1ccccc1C(=O)NC
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7FKU_1_k12
2
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s558
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753
P22736
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
PdAvNvLlLlTvSlLlVlRvAlHvLvDvSlGaPdSdTpAvKlLaDdYcSpKvFaQdEqLdVdLpPdFdGdKaEaDdAdGvDlVqQvQvFvYlDvLlLlSvGvSsLlEvVsIvRvKvWsAqEvKsInPpGcFlAvEvLfSdPpAvDlQnDvLvLlLcElSqAlFsLqElLlFqIlLlRsLqAlYqRvSaKdPlGvEqGqKwLtIaFgCrSsGnLyViLyHgRvLvQsCnAcRnGnFlGpDcWlIvDvSlIsLsAvFlSsRvSvLvHvSvLlLvVqDdVsPsAlFvAsClLlSsAvLlVsLsIlTaDdRdHpGpLgQpEcPn...
PANLLTSLVRAHLDSGPSTAKLDYSKFQELVLPFGKEDAGDVQQFYDLLSGSLEVIRKWAEKIPGFAELSPADQDLLLESAFLELFILRLAYRSKPGEGKLIFCSGLVLHRLQCARGFGDWIDSILAFSRSLHSLLVDVPAFACLSALVLITDRHGLQEPRRVEELQNRIASCLKEHVAAVAGEPASCLSRLLGKLPELRTLCTQGLQRIFYLKLEDLVPPPPIIDKIFMDTLPF
4RZG_2_k12
0
-3.9
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54294271
P51106
[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
MdFcScIcRvKvIlIdTdIpSlDvYvVlTlMvLvNlIlIvTlGlLqLcAcIlLvLvNvSaFlSlLsIlYlLvSsIlIvFsDlSvLvDsGvYvVcAcRvKvTvGvTnVdSdDpFvGsAvEvLsDsSlIvSsDlVlVrSsFqGqVqAnPlAlYsLsLlYcNvNlFlEpSdNpLlAsLpIvSlAsIvIlFlCnLvClGsAvLvRlLsAvRvFvGvIpLdNdVdKqGwFgIfGfLdPhIrPsAlGlAsLlLlLlVsGvFcCvQlLpIpNpSdYsLnIvNsSsIvLsAsInLvInGsLcLrMsInShDrIqKtYaPgKhYdPdNd...
MFSIRKIITISDYVTMLNIITGLLAILLNSFSLIYLSIIFDSLDGYVARKTGTVSDFGAELDSISDVVSFGVAPAYLLYNNFESNLALISAIIFCLCGALRLARFGILNVKGFIGLPIPAGALLLVGFCQLINSYLINSILAILIGLLMISDIKYPKYPNKIFIYIFAVSLCLAIVGIPHFALMLCLIYAIYGIIKYIRGD
7POW_2_k12
0
-4
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284
O87605
[CH1][=Branch1][C][=OH0][OH0][H]
O=CO
PdPdVaLaDeLlGlAvLvGpQfDvFcAlAlDpPvYqPvTvYlAvRvLvRvAvEvGfPfAwHgRwVyRaTaPnEqGgNaEtVfWiLeVgVfGaYqDvRvAlRqAcVvLlAaDdPvRlFwSaKlDaWlRvNqSaTpTpPdLdTdEvAlEvAvAlLqNqHqNeMlLsEsShDdPpPpRsHnTvRlLrRcKvLvVcAlRvEcFqTdMlRvRnVlEvLvLcRlPvRvVlQlEvIqVlDvGvLlVvDvAvMqLcApAdPpDqGqRkAdDwLcMlEvSrLpAlWqPpLsPqIlTvVvIlScEvLqLqGvVpPdEpPvDpRrAvAlFv...
PPVLDLGALGQDFAADPYPTYARLRAEGPAHRVRTPEGNEVWLVVGYDRARAVLADPRFSKDWRNSTTPLTEAEAALNHNMLESDPPRHTRLRKLVAREFTMRRVELLRPRVQEIVDGLVDAMLAAPDGRADLMESLAWPLPITVISELLGVPEPDRAAFRVWTDAFVFPDDPAQAQTAMAEMSGYLSRLIDSKRGQDGEDLLSALVRTSDEDGSRLTSEELLGMAHILLVAGHETTVNLIANGMYALLSHPDQLAALRADMTLLDGAVEEMLRYEGPVESATYRFPVEPVDLDGTVIPAGDTVLVVLADAHRTPERFPD...
3ZPI_1_k12
0
-2.2
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439709
733625
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OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O
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6UL7_2_k12
2
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753
P48499
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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2Y61_1_k12
0
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s659
P0DTD1
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CCNC(=O)NC1C=C(C)ON1
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PTHLSVDTKFKTEGLCVDIPGIPKDMTYRRLISMMGFKMNYQVNGYPNMFITREEAIRHVRAWIGFDVEGCHGTNLPLQLGFSTGVNLVAVPTPLMYKGLPWNVVRIKIVQMLSDTLKNLSDRVVFVLWAHGFELTSMKYFVKIGPERTCCLCDRRATCFSTASDTYACWHHSIGFDYVYNPFMIDVQQWGFTGNLQSNHDLYCQVHGNAHVASCDAIMTRCLAVHECFVKRVDWTIEYPIIGDELKINAACRKVQHMVVKAALLADKFPVLHDIGNPKAIKCVPQADVEWKFYDAQPCSDKAYKIEELFYSYHSDKFTD...
5SLE_1_k12
2
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s55
O58456
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2DXX_1_k12
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s585
P49942
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3GN1_1_k12
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131755740
P00720
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7YPY_8_k12
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Q92974
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7G83_1_k12
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s168
Q8N6T7
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8CNM_1_k12
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8189
B8GXP6
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][CH3][CH2][OH0][CH2][CH2][OH0][CH3]
COCCOCCOCCOC
SdTkGfSkAwTkTwTaPqIpDdSqLlDsDqAfYiIwTtPwVkQfIwGaTvPvAtQdTiLfNtLaDtFeDkTlGfSaSfDaLaWeVfFeSaSpElTaTdApSvElVaDdGqQgTdIhYhTyPqSvKpSgTpTqAkKdLwLpSpGpAkTkWfSkIdSaYdGlDvGgSwSiSwSiGdDgVwYiTfDtTwVmSdVgGrGhLqTiVfTgGrQaAiVyEgSyAtKhKyVtSdSnSvFvTrEvDvSnTrIhDgGtLyLqGyLnAfFaSqTvLrNaTgVmSpPpTdQgQgKgTgFpFlDvNrArKqAvSvLaDlSaPsVkFwTkAwDq...
STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGA...
7QM6_3_k12
0
-3.3
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5152277
O60885
[NH0][Branch1][C][CH3][CH1][=CH0][Branch1][#Branch2][CH0][Branch1][=Branch1][NH0][Branch1][C][CH3][H][=OH0][CH0][=CH0][Ring1][O][CH1][=CH1][CH1][=CH1][Ring1][=Branch1]
CNC(=O)c1cn(C)c2ccccc12
SdGaAwIdYfVqGfNfYkRtVkVfNqRlHlLpAdTdHpNvDqWvAvNqLwVpWdEdDdSpSlRlDsLiLtViSgStThTdAgQgGgCdDfTdIaAaRqCdDqCdQqTwGwVwYwYqCaSpSvRvRnKdHiYgPiVwSgFkSdKfPfSaLfIdFfVaEdAdSdEpYrYdPhAgRgYtQrSgHgLkMiLkAtVqGaHdSdEdPpGvDqCwGrGiIfLtRaCdQpHrGtVtVqGfItVfSdTgGdGdNpGrLmVtGmFgArDgVcRnDvLvLpWvLsDnEdEd
SGAIYVGNYRVVNRHLATHNDWANLVWEDSSRDLLVSSTTAQGCDTIARCDCQTGVYYCSSRRKHYPVSFSKPSLIFVEASEYYPARYQSHLMLAVGHSEPGDCGGILRCQHGVVGIVSTGGNGLVGFADVRDLLWLDEE
7H3P_2_k12
2
-6.6
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
s90
F6RQL9
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][=CH0][Branch1][=Branch2][CH1][Ring1][Branch2][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH1][=CH0][Ring1][#Branch2][CH2][NH0][CH2][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][SH0][CH3][CH2][Ring1][#Branch2]
CSC[C@H]1CN(Cc2c[nH]c3c2NCNC3N)C[C@@H]1O
AdVaKeIeGeIeIeGeGeTpGlLgDqDdPpEpIqLfEdGpRwTdEwKaYwVdDaTdPlFlGgKgPaSqDgAtLwIiLwGgKdIqKpNnVhDtCyVtLyLhArRqHcGhRsQvHnTpIrMfPlSlKrVgNsYlQlAnNvIlWvAvLcKvEvEvGpChTqHaVyIeVyTeTaAeCwGaSfLlRdEpEvIqQdPfGlDeIkVeIfIaDfQaFeIdDeRaTaTdMrRdPdQqSeFpYdDpGcSpHdSpCvAhRhGfVdCfHdIfPdMcApEgPlFaCqPlKvTlRlEvVlLlIvEvTlAcKvKvLvGvLgRrCyHhSsKyGfTy...
AVKIGIIGGTGLDDPEILEGRTEKYVDTPFGKPSDALILGKIKNVDCVLLARHGRQHTIMPSKVNYQANIWALKEEGCTHVIVTTACGSLREEIQPGDIVIIDQFIDRTTMRPQSFYDGSHSCARGVCHIPMAEPFCPKTREVLIETAKKLGLRCHSKGTMVTIEGPRFSSRAESFMFRTWGADVINMTTVPEVVLAKEAGICYASIAMATDYDCWKEHEEAVSVDRVLKTLKENANKAKSLLLTTIPQIGSTEWSETLHNLKNMAQFSVLLP
5TC8_2_k12
1
-8.4
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s54
P9WFK7
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4MY0_4_k12
1
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s26
Q9TVW2
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CN(C)C1=C2NCN([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)[C@@H]2NCN1
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2A9Z_1_k12
2
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89781510
Q3YY33
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4DHW_1_k12
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8019
Q9YHT1
[CH2][Branch1][Ring1][OH0][CH3][CH2][OH0][H]
COCCO
QdYfPaVeVaDeHaEeFwDqAeVeVeVeGaAqGaGlAqGsLlRlAqAqFvGlLqSlEvAlGvFtNaTyAeCyVeTyKqLaFdPnTlRvSaHqTlVqAqAfQfGqGaIaNfAaAqLpGqNpMpEhDhDaNdWlRlWlHvFlYlDqTlVcKlGlSlDlWlLlGfDfQsDaAlIsHqYlMlTsEvQcAlPnAvAlVvIvEvLlEvNvYlGpMqPpFaSdRqTdEpEvGgKdIfYfQfRfAwFaGfGrQgSaLgQdFsGpKpGhGgQtAdHtRgCgCgCgVrAqDgRrTrGsHsSsLsLsHvTsLsYvGvRvSsLvRvYgDpTy...
QYPVVDHEFDAVVVGAGGAGLRAAFGLSEAGFNTACVTKLFPTRSHTVAAQGGINAALGNMEDDNWRWHFYDTVKGSDWLGDQDAIHYMTEQAPAAVIELENYGMPFSRTEEGKIYQRAFGGQSLQFGKGGQAHRCCCVADRTGHSLLHTLYGRSLRYDTSYFVEYFALDLLMENGECRGVIALCIEDGTIHRFRAKNTVIATGGYGRTYFSCTSAHTSTGDGTAMVTRAGLPCQDLEFVQFHPTGIYGAGCLITEGCRGEGGILINSQGERFMERYAPVAKDLASRDVVSRSMTIEIREGRGCGPEKDHVYLQLHHLPP...
6MYR_7_k12
0
-3.5
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6503
O06898
[C@@][Branch1][=Branch1][NH0][Branch1][C][H][H][Branch1][Ring2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H]
NC(CO)(CO)CO
SdFdQdTdQpHdDdPlRvTqRdLaGaAwTaPaLdPpGpGlAqGaTiRkFhRkLdWaTfSpTdAfRpTwVkAwVkRqVkNqGnTrEtHdVgMwTdSdLdGpGnGrImYtEmLdEgLhPsVhGhPfGfAiRwYiLaFmVaLgDnGrVrPtTaPhDgPlYqAaRqFaLaPqDpGaVlHrGgEtAgEtVhVhDyFlGvTpFdDdWfTpDqApDvWfHfGfIdKdLlAlDqCaVaFeYeEeVdHeVqGqTfFaTaPpEqGsTaYlRvAvAvAlEvKcLlPvYvLvKvElLlGqVgTaAeIyQeVyMfPaLfAaAtFdDdGdQqRd...
SFQTQHDPRTRLGATPLPGGAGTRFRLWTSTARTVAVRVNGTEHVMTSLGGGIYELELPVGPGARYLFVLDGVPTPDPYARFLPDGVHGEAEVVDFGTFDWTDADWHGIKLADCVFYEVHVGTFTPEGTYRAAAEKLPYLKELGVTAIQVMPLAAFDGQRGWGYDGAAFYAPYAPYGRPEDLMALVDAAHRLGLGVFLDVVYNHFGPSGNYLSSYAPSYFTDRFSSAWGMGLDYAEPHMRRYVTGNARMWLRDYHFDGLRLDATPYMTDDSETHILTELAQEIHELGGTHLLLAEDHRNLPDLVTVNHLDGIWTDDFHHE...
2BY2_1_k12
0
-3.6
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0...
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18068
P15145
[P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Ring2][C][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][C@H1][OH0][C@H1][Branch1][Ring2][CH2][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Ring1][=N][OH0][H][OH0][CH2][C@@H1][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][...
O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
MdLqDaNcQaTeIeLeIeTeGvGlTlGfSlFlGnKlClFlVvRvKvVcLvDpTpThNnAhKqKaIyIeVyYeSeRaDdEpLvKsQvSvEvMsAcMvEvFvNvDdPpRrMyRdFyFdIhGdDaVlRlDdLlEvRsLlNlYvAvLcEaGrVhDaIeCyIeHyAeAdAaLdKpHpVqPvIvAcEqYvNvPvLvEvCrIlKsTrNlIaMsGsAlSvNsVnIlNvAsCcLvKnNnAvIhSaQeVyIeAyLeSaTeDlKcAlAaNvPhIdNtLsYnGnAvTsKrLvCnSsDqKlLvFqVlSvAsNqNqFdKdGpSdShQrThQaFg...
MLDNQTILITGGTGSFGKCFVRKVLDTTNAKKIIVYSRDELKQSEMAMEFNDPRMRFFIGDVRDLERLNYALEGVDICIHAAALKHVPIAEYNPLECIKTNIMGASNVINACLKNAISQVIALSTDKAANPINLYGATKLCSDKLFVSANNFKGSSQTQFSVVRYGNVVGSRGSVVPFFKKLVQNKASEIPITDIRMTRFWITLDEGVSFVLKSLKRMHGGEIFVPKIPSMKMTDLAKALAPNTPTKIIGIRPGEKLHEVMIPKDESHLALEFEDFFIIQPTISFQTPKDYTLTKLHEKGQKVAPDFEYSSHNNNQWLEP...
2GNA_3_k12
1
-8.7
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s119
P9WPA7
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3AEZ_3_k12
1
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25209
P0DTC1
[CH1][=Branch1][Branch2][=CH1][CH2][CH2][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH2][CH3]
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5AYN_1_k12
0
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174
Q00535
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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FFDLPLEELKKYRPERYEEKDFDEFWEETLAESEKFPLDPVFERMESHLKTVEAYDVTFSGYRGQRIKGWLLVPKLEEEKLPCVVQYIGYNGGRGFPHDWLFWPSMGYICFVMDTRGQGSGWLKGDTPDYPEGPVDPQYPGFMTRGILDPRTYYYRRVFTDAVRAVEAAASFPQVDQERIVIAGGSQGGGIALAVSALSKKAKALLCDVPFLCHFRRAVQLVDTHPYAEITNFLKTHRDKEEIVFRTLSYFDGVNFAARAKIPALFSVGLMDNICPPSTVFAAYNYYAGPKEIRIYPYNNHEGGGSFQAVEQVKFLKKLF...
3M81_2_k12
0
-3
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447053
Q9FII5
[CH2][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][C][CH3][OH0][Ring1][=N]
C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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KFSPQLLSLLSLKTSLSGPPSAFQDWKVPVDAVWCSWSGVVCDNVTAQVISLDLSHRNLSGRIPIQIRYLSSLLYLNLSGNSLEGSFPTSIFDLTKLTTLDISRNSFDSSFPPGISKLKFLKVFNAFSNNFEGLLPSDVSRLRFLEELNFGGSYFEGEIPAAYGGLQRLKFIHLAGNVLGGKLPPRLGLLTELQHMEIGYNHFNGNIPSEFALLSNLKYFDVSNASLSGSLPQELGNLSNLETLFLFQNGFTGEIPESYSNLKSLKLLDFSSNQLSGSIPSGFSTLKNLTWLSLISNNLSGEVPEGIGELPELTTLFLWN...
5GIJ_3_k12
0
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174
P12319
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6AEK_3_k12
0
-2.9
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40489127
Q43088
[C@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][CH2][CH2][NH0][Branch1][C][CH3][H]
CNCCCC[C@@H](N)C(=O)O
LdSdPpAlVqQvTvFlWvKvWlLcQvEvEvGvVfIdTdApKpTqPqVwKdAwSdVqVdTpEqGgLiGfLiVfAgLqKaDwIaSaRaNfDdVwInLtQkVdPfKpRvLpWkIqNwPlDvAvVlAcApSdEpIcGvRvVlCcSvEpLpKdPgWlLvSsVsIlLvFvLvIlRlElRcSpRdEpDvShVsWcKvHsYlFnGsIrLdPdQlEdTfDlSaTcIlYpWdSdEpEvElLlQvElLqQwGlShQpLlLsKvTvTsVvSvVvKlEvYvVlKvNvEsCvLvKvLcEcQvErIpIcLpPvNpKcRvLsFpPvDdPdVdTdLv...
LSPAVQTFWKWLQEEGVITAKTPVKASVVTEGLGLVALKDISRNDVILQVPKRLWINPDAVAASEIGRVCSELKPWLSVILFLIRERSREDSVWKHYFGILPQETDSTIYWSEEELQELQGSQLLKTTVSVKEYVKNECLKLEQEIILPNKRLFPDPVTLDDFFWAFGILRSRAFSRLRNENLVVVPMADLINHSAGVTTEDHAYEVKGAAGLFSWDYLFSLKSPLSVKAGEQVYIQYDLNKSNAELALDYGFIEPNENRHAYTLTLEISESDPFFDDKLDVAESNGFAQTAYFDIFYNRTLPPGLLPYLRLVALGGTDA...
2H2J_1_k12
2
-6
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753
B4F0B1
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
GdAqPdSdWaDdLlAqGaYeLeLaYeCdPcCfMdGdRaFdGlNsQsAvDqHlFvLlGlSlLlAvFlAcKvLlLsNvRhTaLyAaVaPePfWgIwEdYaQdHcHpKhPpPpFgTdNiLdHgVhSwYlQqKvYwFfKdLdEpPlLsQvAvYpHhRhVyVdShLnEvDcFcMlEpNnLpAcPvSpHpWpPnPqEqKnRaVeAeYeCeFaElVvAqAqQcRpSdPpDvKsKaTaChPpMqKqEpGdNpPpFrGvPvFrWvDvQvFsHpVhSdFhNnKySyEdLhFdTdGpIdSaFlSdAsSvYcKsEvQvWcTcQvRvFaPgAc...
GAPSWDLAGYLLYCPCMGRFGNQADHFLGSLAFAKLLNRTLAVPPWIEYQHHKPPFTNLHVSYQKYFKLEPLQAYHRVVSLEDFMENLAPSHWPPEKRVAYCFEVAAQRSPDKKTCPMKEGNPFGPFWDQFHVSFNKSELFTGISFSASYKEQWTQRFPAKEHPVLALPGAPAQFPVLEEHRELQKYMVWSDEMVRTGEALISAHLVRPYVGIHLRIGSDWKNACAMLKDGTAGSHFMASPQCVGYSRSTATPLTMTMCLPDLKEIQRAVTLWVRALNARSVYIATDSESYVSEIQQLFKDKVRVVSLKPEVAQIDLYIL...
5KY2_2_k12
0
-3
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11036532
P07550
[CH2][CH2][C@H1][Branch1][Ring1][OH0][H][CH2][CH1][CH2][CH2][C@@H1][C@@H1][Branch1][#Branch1][C@@][Ring1][N][Ring1][=Branch1][CH3][CH2][CH2][C@@][Branch1][C][CH3][C@H1][Ring1][=Branch2][CH2][CH2][C@@H1][Ring1][=Branch1][C@H1][Branch1][C][CH3][CH2][CH2][CH2][C@@H1][Branch1][C][CH3][CH3]
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
VdWvVlVvGvMlGlIvVvMlSvLvIlVlLvAlIlVqFvGlNlVvLlVlIlTvAlIcAvKpFdEpRvLnQvTaVlTlNsYvFlIvTnSlLlAsCvAlDlLnVcMcGsLpAqVaVsPvFqGlAsAvHcIvLsMvKvMwWhTdFpGfNlFvWsClElFvWnTqSlIsDlVlLlCsVlTlAlSnIlWlTsLlClVvIsAlVvDqRlYlFvAlIcTvSdPpFvKnYqQgSgLpLdTdKpNvKrAsRvVvIvIsLvMvVsWsIvVvSsGsLcTlSrFnLcPcIsQvMvHvWvYfRqAdTdHdQpEvArIvNvClYnAvEdEgTtCh...
VWVVGMGIVMSLIVLAIVFGNVLVITAIAKFERLQTVTNYFITSLACADLVMGLAVVPFGAAHILMKMWTFGNFWCEFWTSIDVLCVTASIWTLCVIAVDRYFAITSPFKYQSLLTKNKARVIILMVWIVSGLTSFLPIQMHWYRATHQEAINCYAEETCCDFFTNQAYAIASSIVSFYVPLVIMVFVYSRVFQEAKRQLKFCLKEHKALKTLGIIMGTFTLCWLPFFIVNIVHVIQDNLIRKEVYILLNWIGYVNSGFNPLIYCRSPDFRIAFQELLCLNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNA...
6PRZ_3_k12
1
-8.4
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753
P17050
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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LDNGLLQTPPMGWLAWERFRCNINCDEDPKNCISEQLFMEMADRMAQDGWRDMGYTYLNIDDCWIGGRDASGRLMPDPKRFPHGIPFLADYVHSLGLKLGIYADMGNFTCMGYPGTTLDKVVQDAQTFAEWKVDMLKLDGCFSTPEERAQGYPKMAAALNATGRPIAFSCSWPAYEGGLPPRVQYSLLADICNLWRNYDDIQDSWWSVLSILNWFVEHQDILQPVAGPGHWNDPDMLLIGNFGLSLEQSRAQMALWTVLAAPLLMSTDLRTISAQNMDILQNPLMIKINQDPLGIQGRRIHKEKSLIEVYMRPLSNKASA...
3IGU_1_k12
0
-2.7
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46936292
P49419
[C@@H1][Branch2][Ring1][Branch1][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][C@H1][Branch1][Ring2][CH2][OH0][H][OH0][H][Branch2][Ring1][=Branch1][CH2][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH...
CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@@](=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCCCC
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SANLWERFCNWVTSTDNRLYVGWFGVIMIPTLLAATICFVIAFIAAPPVDIDGIREPVSGSLLYGNNIITGAVVPSSNAIGLHFYPIWEAASLDEWLYNGGPYQLIIFHFLLGASCYMGRQWELSYRLGMRPWICVAYSAPLASAFAVFLIYPIGQGSFSDGMPLGISGTFNFMIVFQAEHNILMHPFHQLGVAGVFGGALFCAMHGSLVTSSLIRETTETESANYGYKFGQEEETYNIVAAHGYFGRLIFQYASFNNSRSLHFFLAAWRVVGVWFAALGISTMAFNLNGFNFNHSVIDAKGNVINTWADIINRANLGME...
3A0B_2_k12
2
-6.7
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679
P0DTC1
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
SdGaFdRdKqMdAaFdPdScGvKlVqElGlCqMwVkQwVkTaCaGdThTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVsIlCdTdSvEvDcMqLaNpPhNdYsEvDvLsLcIvRpKdSdNqHvNrFiLwViQqAaGpNnVdQtLwRrVfIdGdHwSdMdQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsThPfKaYeKaFfVdRaIdQdPfGlQaTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQmCwAtMqRfPnNlFrTwIiKqGdSdFhLdNrGrSrCfGqStVwGtFwNdIdDdYqDgCyVtShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
7GB2_1_k12
0
-2.5
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444655
Q8TL28
[CH0][=Branch1][=Branch1][=N+1][Branch1][C][H][H][Branch1][=Branch1][NH0][Branch1][C][H][H][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1]
NC(=[NH2+])c1ccccc1
FdGlFcQlAlEvIlSlQqLvLlDlLvIvIlNlTvFpYdSvNpKlElIcFlLvRlElLvIvSvNvSlSlDvAlLqDvKvIlRvYvAvAcLvTvDpPvScQqLcDvSlEpKvDaLwYaIwReIwIePfNdKvEvEqGqTkLiTkIiRwDtTqGgIqGwMdTaKpAvDrLvVvNcNlLsGhTvIlAsKvSqGlTsKvAvFqMvEvAcLvSvSvGvAhDdIcSpMpIvGcQvFsGvVvGsFnYsSsSlYsLnVfAaEqKkVkQkVkTwTfKdHhNpDvDhEaQiYwIiWfEiSdAgAnGsGdTdFtTdIiTgEhDpTpEdGdPd...
FGFQAEISQLLDLIINTFYSNKEIFLRELISNSSDALDKIRYAALTDPSQLDSEKDLYIRIIPNKEEGTLTIRDTGIGMTKADLVNNLGTIAKSGTKAFMEALSSGADISMIGQFGVGFYSSYLVAEKVQVTTKHNDDEQYIWESAAGGTFTITEDTEGPRLGRGTSMKLFIKEDLKEYLEEKRIREIVKKHSEFISYPIQLVVTKETEETFGFQAEISQLLDLIINTFYSNKEIFLRELISNSSDALDKIRYAALTDPSQLDSEKDLYIRIIPNKEEGTLTIRDTGIGMTKADLVNNLGTIAKSGTKAFMEALSSGADI...
7K9W_2_k12
2
-5.9
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445184
Q0CRX0
[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
TdLaPdTqTaAfSdSpSdTqAvVrAlSvSvQsLvDvQvLlAqNvFlAlYvNvVlTvTqDvSpVaApGvCfThLnQvNpLfRaVeReReDaWlRvApFqSdKlTvQrKlKlDlYvIlNqSlVvLvCqLqQlKvLaPaSdRdTpPdAcHvLvAfPvGqAgRgTgRlYlDvDlFlVlAvTlHlIlNvQqTvQfIqIqHaYqTfGlTcFvLlAlWvHvRlYvFsIlYvEfFvEvQvAcLsRvDvEpCvSvYrTdGhDhYqPhYaWhNqWlGqAvDcAlDvNpMvEcKpSgQlVqFaDvGqSeEqTsShMlShGhNaGaEaYaId...
TLPTTASSSTAVASSQLDQLANFAYNVTTDSVAGCTLQNLRVRRDWRAFSKTQKKDYINSVLCLQKLPSRTPAHLAPGARTRYDDFVATHINQTQIIHYTGTFLAWHRYFIYEFEQALRDECSYTGDYPYWNWGADADNMEKSQVFDGSETSMSGNGEYIPNQGDIKLLLGNYPAIDLPPGSGGGCVTSGPFKDYKLNLGPAALSLPGGNMTAAANPLTYNPRCMKRSLTTEILQRYNTFPKIVELILDSDDIWDFQMTMQGVPGSGSIGVHGGGHYSMGGDPGRDVYVSPGDTAFWLHHGMIDRVWWIWQNLDLRKRQN...
5OR3_1_k12
0
-3
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8172
P15121
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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6GX7_3_k12
0
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446996
P13599
[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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3FRU_6_k12
0
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753
Q60151
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7AAJ_1_k12
0
-3.4
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896
P16083
[CH1][=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]cc(CCNC(C)=O)c2c1
AdGpKfKeVeLeIeVeYeAdHdQdEdPcKpSdFlNlGvSlLlKvNvVlAlVcDvElLcSvRvQvGvCyThVyThVySnDhLqYvAvMvNvFaEdPlRdAqTdDpKvDqIfTqGdTdLaSpNdPvEvVdFdNdYsGqVvErTvHqEvAcYvKvQvRvSgLgAdSvDvIlTvDvEvQlKvKsVlRvErAgDqLeVyIeFyQgFaPeLqYdWpFlShVgPdAsIsLvKnGsWnMlDvRrVnLcCgQaGpFrAqFaDhIvPdGqFfYqDqSrGaLqLsQaGnKhLeAyLeLySeVyTeTyGqGaTaAcEqMlYqTdKcTpGhVv...
AGKKVLIVYAHQEPKSFNGSLKNVAVDELSRQGCTVTVSDLYAMNFEPRATDKDITGTLSNPEVFNYGVETHEAYKQRSLASDITDEQKKVREADLVIFQFPLYWFSVPAILKGWMDRVLCQGFAFDIPGFYDSGLLQGKLALLSVTTGGTAEMYTKTGVNGDSRYFLWPLQHGTLHFCGFKVLAPQISFAPEIASEEERKGMVAAWSQRLQTIWKEEPIPCTAHWHFGQAGKKVLIVYAHQEPKSFNGSLKNVAVDELSRQGCTVTVSDLYAMNFEPRATDKDITGTLSNPEVFNYGVETHEAYKQRSLASDITDEQKK...
2QWX_1_k12
1
-7.6
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517735
P19397
[CH2][Branch1][=Branch1][CH2][CH2][CH2][CH2][CH3][CH2][CH1][=CH1][CH2][CH3]
CCC=CCCCCCCC
SdKvGlEvEvLlFqTqGaVkVfPkIeLwVeEwLeDwGeDaVaNpGnHdKtFwSiVkRiGkEiGwEiGaDhAlTqNqGqKkLtTwLiKkFiIfCiTpTvGfKaLdPlVwPaWvPvTvLcVvTvTvLgVaQcClFsSfRhYePdDpHvMaKvRlHaDrFqFqKsSqAlMpPqEqGwYwVkQkEwRkTwIkSqFwKpDpDaGkTiYkKtTkRiAwEtVwKhFdEdGpDrThLtVyNiRyImEyLiKyGiIdDgFgKdEcDcGdNcItLsGvHvKfLfEdYqNwMfGaMdSaSdLdKdLvLlKlYvVvLlFlFvFvNlLvLvFl...
SKGEELFTGVVPILVELDGDVNGHKFSVRGEGEGDATNGKLTLKFICTTGKLPVPWPTLVTTLVQCFSRYPDHMKRHDFFKSAMPEGYVQERTISFKDDGTYKTRAEVKFEGDTLVNRIELKGIDFKEDGNILGHKLEYNMGMSSLKLLKYVLFFFNLLFWICGCCILGFGIYLLIHNNFGVLFHNLPSLTLGNVFVIVGSIIMVVAFLGCMGSIKENKSLLMSFFILLLIILLAEVTLAILLFVYEQKLNEYVAKGLTDSIHRYHSDNSTKAAWDSIQSFLQCCGIAGTSDWTSGPPASCPSDRKVEGCYAKARLWFHS...
6WVG_1_k12
2
-5
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64960
P00396
[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
AdYqPvSlFdEdAfYdSlNpYdKfVqDdRlTvDdLlEvTvFlLlDvKvQlKlEpVrSlLvYlYlLlLqQqNqIaAaYdPcEpGhQsFnNpNpGfVqPqGlTaVgIfAqSfPsSdTcSpNlPnDhYrYqYwQgWfTlRvDlSsAlIlTsFlLvTlVlLlSvEvLcEvDvNvNlFhNdTpTvLsAlKvAsVvEqYsYnIlNqTlSlYlNlLlQlRqTaSaNePpSqGgSgFcDpDdEqNlHsKrGrLqGqEcPgKiFaNhTrDnGsShAyYdThGdAdWfGfRdPrQeNlDqGsPlAlLsRnAlYvAsIlSlRsYvLqNvDs...
AYPSFEAYSNYKVDRTDLETFLDKQKEVSLYYLLQNIAYPEGQFNNGVPGTVIASPSTSNPDYYYQWTRDSAITFLTVLSELEDNNFNTTLAKAVEYYINTSYNLQRTSNPSGSFDDENHKGLGEPKFNTDGSAYTGAWGRPQNDGPALRAYAISRYLNDVNSLNEGKLVLTDSGDINFSSTEDIYKNIIKPDLEYVIGYWDSTGFDLWEENQGRHFFTSLVQQKALAYAVDIAKSFDDGDFANTLSSTASTLESYLSGSDGGFVNTDVNHIVENPDLLQQNSRQGLDSATYIGPLLTHDIGESSSTPFDVDNEYVLQSY...
2F6D_1_k12
2
-5
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176
P13765
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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4I0P_4_k12
0
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444655
Q2FV22
[CH0][=Branch1][=Branch1][=N+1][Branch1][C][H][H][Branch1][=Branch1][NH0][Branch1][C][H][H][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1]
NC(=[NH2+])c1ccccc1
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IVGGTASVRGEWPWQVTLHTTSPTQRHLCGGSIIGNQWILTAAHCFYGVESPKILRVYSGILNQAEIKEDTSFFGVQEIIIHDQYKMAESGYDIALLKLETTVNYADSQRPICLPSKGDRNVIYTDCWVTGWGYRALRDKIQNTLQKAKIPLVTNEECQKRYRGHKITHKMICAGYREGGKDACKGDSGGPLSCKHNEVWHLVGITSWGEGCAQRERPGVYTNVVEYVDWILEKTQA
1ZHP_1_k12
2
-5.7
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8200
D3DFG8
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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5ZR2_3_k12
0
-3.1
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s572
P0C6U8
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COC(C)(C)CCC=C(C)CCCC(C)=CCCC(C)CCCCC(C)CCCC(C)CCCC(C)CCC=C(C)C
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2UXM_5_k12
1
-7.7
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s594
420755
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Cc1cc([C@H]2C=CNC(NC3=CNN(C)C3)N2)ccc1CNC(=O)N1CC(OC(C)C)C1
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GSWEIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIKMIKEGSMSEDEFIEEAKVMMNLSHEKLVQLYGVCTKPIFIITEYMANGCLLNYLREMRHRFQTQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFGLSRYVLDDEYTSSVGSKFPVRWSPPEVLMYSKFSSKSDIWAFGVLMWEIYSLGKMPYERFTNSETAEHIAQGLRLYRPHLASEKVYTIMYSCWHEKADERPTFKILLSNILDVMDEE
6W07_1_k12
1
-9.7
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s253
W8JWW7
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DLSVKAVGWGAADASGVLQPIKFYRRVPGERDVKIRVLYSGVCNFDMEMVRNKWGFTRYPYVFGHETAGEVVEVGSKVEKFKVGDKVAVGCMVGSCGQCYNCQSGMENYCPEPNMADGSVYQGERSYGGCSNVMVVDEKFVLRWPENLPQDKGVALLCAGVVVYSPMKHLGLDKPGKHIGVFGLGGLGSVAVKFIKAFGGKATVISTSRRKEKEAIEEHGADAFVVNTDSEQLKALAGTMDGVVDTTPGGRTPMSLMLNLLKFDGAVMLVGAPESLFELPAAPLIMGRKKIIGSSTGGLKEYQEMLDFAAKHNIVCDTEV...
8A3N_1_k12
1
-11
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447315
O54053
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O=C(O)[C@@H](O)[C@@H](O)C(=O)O
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MKLVMAIIKPFKLDEVREALTSLGIQGLTVSEVKGFGQTEIYRGAEYSVSFLPKVKVEVAVSDDQYEQVVEAIQKAANTGRIGDGKIFVLDIAQAVRIRTGETN
4CO5_1_k12
0
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867
P13671
[CH2][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH0][=Branch1][C][=OH0][OH0][H]
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LSMTLEGIQAFLAQGGTIEQVVTEAYDRITRYGDKAVWIALRPREEVLAEARALDASPATGKPLYGVPFAVKDNIDVAGLPCSAACPAFTYEPDRDATVVARLRAAGAIVLGKTNLDQFATGLVGTRSPFGAPRCVFDQDYISGGSSSGSAVAVAAGLVAFSLGTDTAGSGRVPAAFNNLVGVKPTKGLLSTSGVVPACRSLDCVTVFAASVAEGTLIRRIAEGYDAADPYSRPSQKRRLPHVGLRVGVPRQDQREFYGNTAYAALYQRALDEMISLDAELVEIDFAPFRDAAKLLYGGPWVAERLEAVGDHLSRAPDSF...
4GYS_1_k12
2
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6RPU_1_k12
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68686
Q9X1X0
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Cc1c(CC(=O)O)sc2ccc(Cl)cc12
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s576
Q9H2K2
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COc1cccc2c1NC(c1ccc(C)cc1)NC2=O
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4UI5_2_k12
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439731
P96711
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O[C@@H]1[C@@H](O)[C@@H](O)CO[C@H]1O
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3TB6_1_k12
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P0DTC1
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6QPP_1_k12
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90655273
Q6P9V9
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OS(O)(O)CCN1CCOCC1
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5SB6_2_k12
0
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24139
P00968
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6STN_1_k12
2
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44330922
P9WQ01
[NH0][Branch1][C][H][CH1][Branch1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][NH0][Branch1][C][H][CH1][=CH1][Ring1][=N]
C1=CNC(c2ccccc2)N1
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7NLR_1_k12
0
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8200
Q24451
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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4KYP_2_k12
0
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174
Q9KX08
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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MKTGRIVKSISGVYQVDVNGERFNTKPRGLFRKKKFSPVVGDIVEFEVQNINEGYIHQVFERENELKRPPVSNIDTLVIVMSAVEPNFSTQLLDRFLVIAHSYQLNARILVTKKDKTPIEKQFEINELLKIYENIGYETEFIGNDDDRKKIVEAWPAGLIVLSGQSGVGKSTFLNHYRPELHVELFERQNGYIADTPGFSALDFDHIDKDEIKDYFLELNRYGETCKFRNCNHIKEPNCNVKHQLEIGNIAQFRYDHYLQLFNEISNRK
6ZHM_1_k12
0
-2.6
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176
P00698
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
HdMaKeKeLaNeIeAeLeLeGeLcGdTlVlGnSvGlVlVvKvIvIcEvEvNcRqQvQvIcQcDvTpLvNsKyDhIyVdIhKaHeIyLeVdRcDdKdSvKdKdRdPdLpNvIvSvQvYhHhLyTdEpDdVlNvEvIvLlNpDpDlSsLhDaIaIyVeEyVeMhGaGdIdEpPpTvVlDvWsLlRlTsAnLlKvNsKnKhHaVyIeTyAlNhKlDnLdLfAlVvHsLvKvLvLsElDvLsAnEvEvNsGvVhAyLyKhFhEpAlSnVdAwGpGlPdNaNfIfSfKkFkMkGkIqLqNfGqTlSqNqFqIlLlSqKcMcTqKp...
HMKKLNIALLGLGTVGSGVVKIIEENRQQIQDTLNKDIVIKHILVRDKSKKRPLNISQYHLTEDVNEILNDDSLDIIVEVMGGIEPTVDWLRTALKNKKHVITANKDLLAVHLKLLEDLAEENGVALKFEASVAGGPNNISKFMGILNGTSNFILSKMTKEQTTFEEALDEAKRLGFAEADPTDDVEGVDAARKVVITSYLSFNQVIKLNDVKRRGISGVTLTDINVADQLGYKIKLIGKGIYENGKVNASVEPTLIDKKHQLAAVEDEYNAIYVIGDAVGDTMFYGKGAGSLATGSAVVSDLLNVALFFESTLPPHFEL...
4PG7_1_k12
0
-2.1
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8117
P0AEX9
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMAHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSG
8DDL_1_k12
0
-3.4
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s830
P13671
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c1ccc(C2=C(C3NNNN3)C([C@@H]3CCCO3)NC3=C2CCCCC3)cc1
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7FXN_3_k12
1
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5288834
P63786
[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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7XBZ_1_k12
0
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439709
Q04957
[C@@][Branch1][Ring2][CH2][OH0][H][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@](O)(CO)[C@@H](O)[C@@H]1O
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1NK4_2_k12
2
-5.7
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3260010
P00968
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4AC5_2_k12
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s463
P53686
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5SA5_1_k12
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