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
284
P08819
[CH1][=Branch1][C][=OH0][OH0][H]
O=CO
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DSGLVTVESRHSVAETIERVAAKAKSMGMNVFTRVDHGAGAKEAGLGLPPTELIIFGNPQNGTVLMQDKRTIGLDLPIRALAWEDGSGKVWLTVNDPAWLAQRHSLGLSSDVAIKAMVTGTGTVTKYAAGD
7TJ1_1_k12
0
-2.5
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753
Q56108
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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AITVYTKPACVQCNATKKALDRAGLEYDLVDISLDEEAREYVLALGYLQAPVVVADGSHWSGFRPERIREMATAAA
4FIW_1_k12
0
-2.7
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446875
Q7K4Y6
[CH2][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][CH2][OH0][Ring1][N]
O[C@H]1[C@H](O)COC[C@@H]1O
EdSaAeCdTeLpQdSdEaTdHfPaPkLaTkWaQwKeCwSeSpGvGfTaCiTeQiQaTiGwSgVkVaIfDaAqNlWqRfWfTkHaAfTrNvSdSsThNgCqYaDdGqNaTaWgSdScTvLcCpPvDdNfEaTsCvAlKvNgCiChLtDyGhAdApYcAcSqTqYfGvVwThTdSdGyNnSkLiSkIgDfFaVwThQdSdAvQhKiNdVgGkAtRkLmYfLiMpAnSdDlTqTwYfQdEwFaTqLaLeGlNkEkFkSkFwDkVkDqVqSlQlLfPdCaGqLkNwGwAfLkYkFwVwSqMwDhAgDfGlGqVcSvKpYaPvTs...
ESACTLQSETHPPLTWQKCSSGGTCTQQTGSVVIDANWRWTHATNSSTNCYDGNTWSSTLCPDNETCAKNCCLDGAAYASTYGVTTSGNSLSIDFVTQSAQKNVGARLYLMASDTTYQEFTLLGNEFSFDVDVSQLPCGLNGALYFVSMDADGGVSKYPTNTAGAKYGTGYCDSQCPRDLKFINGQANVEGWEPSSNNANTGIGGHGSCCSEMDIWQANSISEALTPHPCTTVGQEICEGDGCGGTYSDNRYGGTCDPDGCDWNPYRLGNTSFYGPGSSFTLDTTKKLTVVTQFETSGAINRYYVQNGVTFQQPNAELGS...
4D5V_1_k12
0
-4.5
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s95
Q28640
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][CH0][=Branch1][=Branch2][=CH0][Ring1][Branch2][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH2][NH0][Ring1][#Branch2][C@@H1][OH0][C@H1][Branch1][Ring2][CH2][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Ring1][#Branch2][OH0][H]
NC1=C2NCN([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C2NCN1
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NTGEMKINWVSRYMPLLNKIAEEYSREKPLSGFTVGMSIHLEAKTAYLAITLSKLGAKVVITGSNPLSTQDDVAEALRSKGITVYARRTHDESIYRENLMKVLDERPDFIIDDGGDLTVISHTEREEVLENLKGVSEETTTGVRRLKALEETGKLRVPVIAVNDSKMRYGTGQSTWDAIMRNTNLLVAGKNVVVAGYGWCGRGIALRAAGLGARVIVTEVDPVKAVEAIMDGFTVMPMKEAVKIADFVITASGNTDVLSKEDILSLKDGAVLANAGHFNVEIPVRVLEEIAVEKFEARPNVTGYTLENGKTVFLLAEGRL...
5TOW_1_k12
0
-3.2
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s691
A0A0H2V760
[S@@][Branch1][Branch1][CH2][CH2][OH0][H][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H]
OCCS(O)(O)O
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5YMR_1_k12
0
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679
P40337
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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5SPT_1_k12
0
-2.1
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174
P12497
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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PFTADKGKCGLPEIFDPPEELERKVWELARLVWQSSSVVFHTGAGISTASGIPDFRGPHGVWTMEERGLAPKFDTTFESARPTQTHMALVQLERVGLLRFLVSQNVDGLHVRSGFPRDKLAELHGNMFVEECAKCKTQYVRDTVVGTMGLKATGRLCTVACRGELRDTILDWEDSLPDRDLALADEASRNADLSITLGTSLQIRPSGNLPLATKRRGGRLVIVNLQPTKHDRHADLRIHGYVDEVMTRLMKHLGLEIPAWDGPRVLERALPPLPRPPTPKLEKGKCGLPEIFDPPEELERKVWELARLVWQSSSVVFHTG...
5MFP_2_k12
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s299
Q9GZQ8
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3W2F_2_k12
1
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753
P69907
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4BZ2_1_k12
0
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s94
Q01781
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90655273
Q6P9V9
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64960
P19571
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2GJP_2_k12
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753
P09874
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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HHHHHEIGTGFPFDPHYVEVLGERMHYVDVGPRDGTPVLFLHGNPTSSYVWRNIIPHVAPTHRCIAPDLIGMGKSDKPDLGYFFDDHVRFMDAFIEALGLEEVVLVIHDWGSALGFHWAKRNPERVKGIAFMEFIRPIPTWDEWPEFARETFQAFRTTDVGRKLIIDQNVFIEGTLPMGVVRPLTEVEMDHYREPFLNPVDREPLWRFPNELPIAGEPANIVALVEEYMDWLHQSPVPKLLFWGTPGVLIPPAEAARLAKSLPNCKAVDIGPGLNLLQEDNPDLIGSEIARWLSTLEISG
4KAJ_2_k12
0
-3.7
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7848
O66726
[CH2][Branch1][Ring1][CH2][CH3][SH0][H]
CCCS
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SWRHIRAEGLDSSYTVLFGKAEADEIFQELEKEVEYFTGALARVQVFGKWHSVPRKQATYGDAGLTYTFSGLTLSPKPWIPVLERIRDHVSGVTGQTFNFVLINRYKDGSDHICEHRDDERELAPGSPIASVSFGASRDFVFRHKDSRPSRRVAVVRLPLAHGSLLMMNHPTNTHWYHSLPVRKKVLAPRVNLTFRKILL
3BTY_1_k12
0
-1.8
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753
P18031
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
AdDdPlSvAvAlVlAcRvAqFpAvPvLvLcDvQvYvDvVfPqGwMkAkVkAwVkTwVfDpGrRdQiHdFiYdEiFdGhVaVlSeKpQvTvQrAhPtVdTdRlDlTfLkFfEfIqGfSqVlSlKlTlFlTlAlTlLlAlGlYlAlAvTvRvGpVlLdNdLqDqDaHfPlGcRvYqLvPvAlLqApGpTaPqIlDrRqAeEgLlRqNlLlGlTqYqTqAsGaGcLaPaLaQeFdPdEpSpVqTfDdDdEvQsMlIsAvYcFnQrQpFdQdPgVnTgAhPgGqKwIkRhQaYhShNqPnSsVqGlLsLsGlHvIsSsAqRsAs...
ADPSAAVARAFAPLLDQYDVPGMAVAVTVDGRQHFYEFGVVSKQTQAPVTRDTLFEIGSVSKTFTATLAGYAATRGVLNLDDHPGRYLPALAGTPIDRAELRNLGTYTAGGLPLQFPESVTDDEQMIAYFQQFQPVTAPGKIRQYSNPSVGLLGHISARALGGQFTDLMQSQILTGLGLRRSFVDVTDEAMDFYAWGYDKKNHPVRVNPGVFDAEAYGVKSTTADMIRFIEHNIDPGALEPTLREAVKSTQVGYYKVGPMVQDLGWEQYPYPVALDQLLAGNSGEMAMSPQAATAIAPPSVGSALFNKTGSTDGFGAYAA...
5E2H_1_k12
0
-3.6
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753
P03369
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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PQITLWKRPLVTIRIGGQLKEALLNTGADDTVLEEMNLPGKWKPKMIGGIGGFIKVRQYDQIPIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNFPQITLWKRPLVTIRIGGQLKEALLNTGADDTVLEEMNLPGKWKPKMIGGIGGFIKVRQYDQIPIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
4OBJ_2_k12
0
-2.8
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753
P0DSE2
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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MGVTQTPKFQVLKTGQSMTLQCAQDMNHEYMSWYRQDPGMGLRLIHYSVSVGMTDQGEVPNGYNVSRSTIEDFPLRLLSAAPSQTSVYFCASSYLGNTGELFFGEGSRLTVLEDLKNVFPPEVAVFEPSEAEISHTQKATLVCLATGFYPDHVELSWWVNGKEVHSGVCTDPQPLKEQPALNDSRYALSSRLRVSATFWQDPRNHFRCQVQFYGLSENDEWTQDRAKPVTQIVSAEAWGRAD
2P5W_1_k12
0
-3.1
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s574
P0DTC1
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][CH0][=Branch1][S][=CH0][Ring1][Branch2][NH0][Branch1][C][H][CH2][CH0][=CH1][CH1][=CH1][OH0][Ring1][Branch1][NH0][Branch1][C][H][CH2][NH0][Ring1][#C][H]
c1coc(CNC2=C3NCNC3NCN2)c1
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5RS8_1_k12
2
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174
P24941
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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77775
Q6P6C2
[CH2][Branch1][Ring1][CH1][=OH0][SH0][H]
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1P7G_1_k12
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5BO9_5_k12
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24892830
P03372
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3DT3_1_k12
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55289169
Q9RSS7
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2ZJP_4_k12
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s535
H3ZPL1
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444205
Q91MA7
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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5VTQ_1_k12
0
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90655273
Q5LIC7
[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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3AIB_1_k12
0
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753
P9WPP3
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OCC(O)CO
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5GU4_1_k12
0
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s709
P16435
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6Z6Y_2_k12
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5288834
O00506
[CH3][C@@][Branch1][C][CH3][Branch1][Ring1][OH0][H][CH2][C@H1][Branch1][C][CH3][OH0][H]
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4YSU_1_k12
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753
Q12830
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
GdIqGwGlVdPfGaPpHqNfGfLdTlDsVfPwGqVkRfVkGfHkAfGaRdTaGdDpGqWgLqTwGiVkTiVkViLfAgPhPpGvGfAwVfAkAaVkDdVwRqGaGqGaPwGqTkRdElTrDvAcLlDdPlRpNhLdVdQgTgIaDtAmVeVmLeTtGeGpSaAnFvGqLvDqAlAvGvGlVvAqAvWvLcElEvQvGlRgGaFcPaVdGdApDdPsSsQrVhVgPgVrVyPmAyAiAyLdFyDqLaGcRqGqGpTdWrRnArRtPhDhAnAvLrGsRnAnArVvEvArArAvApRdPdErGsDdPrVdEdQkGaGlVtGh...
GIGGVPGPHNGLTDVPGVRVGHAGRTGDGWLTGVTVVLAPPGGAVAAVDVRGGGPGTRETDALDPRNLVQTIDAVVLTGGSAFGLDAAGGVAAWLEEQGRGFPVGADPSQVVPVVPAAALFDLGRGGTWRARPDAALGRAAVEAAAARPEGDPVEQGGVGAGTGAVVGGLKGGIGTASVVLDSGATVAALAAVNAAGSAVDPATGVLYGARTGLPGEFAGYGVPDAIGADTHARARARLAEAAEETARRRATTLAVVATDATLTRAQAQKLAGTAHDGLARAVRPVHLLSDGDTVFALSTGRRPLLPDRPDATAARAFGV...
3TM1_1_k12
0
-3.7
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11954189
B7JBP8
[CH0][Branch1][C][CH3][=CH0][Branch1][O][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][Ring1][OH0][CH3][CH0][Branch1][Ring1][OH0][CH3][=CH0][Ring2][Ring1][#Branch1][OH0][H]
CCCCCCCCCCc1c(C)c(O)c(OC)c(OC)c1O
MdRvGvSaAfHeVeVeIeLeGaAcGeTlGqGrMlPqAlAqYqEqMlKcElAlLrGdSdGsHyEaVyTeLyIeSyAqNaDqYkFyQfFdVqPlScNqPlWcVlGlVqGpWnKdEaRrDvDvIgAmFdPgIqRpHvYqVsEvRvKsGvIyHhFyIdAnQwShAfEqQaIaDdAlEvAqQqNwItTqLtApDvGrNdTiVdHhYgDpYfLyMeIyAeThGaPwKdLfApFcEvNqVaPaGqScDdPlHvErGaPqVaQfSeIrCrTdVnDvHrAsEnRsAsFnAvElYvQvAvLcLvRvEvPpGePeIeVeIfGeAaMaAfGq...
MRGSAHVVILGAGTGGMPAAYEMKEALGSGHEVTLISANDYFQFVPSNPWVGVGWKERDDIAFPIRHYVERKGIHFIAQSAEQIDAEAQNITLADGNTVHYDYLMIATGPKLAFENVPGSDPHEGPVQSICTVDHAERAFAEYQALLREPGPIVIGAMAGASCFGPAYEYAMIVASDLKKRGMRDKIPSFTFITSEPYIGHLGIQGVGDSKGILTKGLKEEGIEAYTNCKVTKVEDNKMYVTQVDEKGETIKEMVLPVKFGMMIPAFKGVPAVAGVEGLCNPGGFVLVDEHQRSKKYANIFAAGIAIAIPPVETTPVPTG...
3T0K_2_k12
2
-7
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s452
K9N7C7
[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][C...
CN1CN([C@@H]2O[C@H](CO[P@@](=O)(O)O[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)C2=C1C(=O)NC(N)N2
AdSvAqDqWqKaPqGfHdAwMqPdSvLvFlKqVpQdNfVdNaLaEdRdCfEdLfApNcYaKpQdSaIdPdMdPpRpGpVaHdMlNvIlAsKnYlMlQsLvClQsYvLcNlTvCaTlLaAaVaPaAaNqMaReVeIeHeFeGqAqGaSdDpKvGqIeAgPsGnTqSvVsLvRcQvWaLhPdTvDnAhIaIyIeDyNeDyLcNdEhFhVdSyDpAgDpIhTyLyFhGrDaCcVvTqVkRdVqGpQwQaVhDaLeVyIeSyDpMdYdDdPvTcTlKvNvVdGpSdNqEdSfKdAdLrFcFvTvYvLvClNvLcIlNlNpNrLh...
ASADWKPGHAMPSLFKVQNVNLERCELANYKQSIPMPRGVHMNIAKYMQLCQYLNTCTLAVPANMRVIHFGAGSDKGIAPGTSVLRQWLPTDAIIIDNDLNEFVSDADITLFGDCVTVRVGQQVDLVISDMYDPTTKNVGSNESKALFFTYLCNLINNNLALGGSVAIKITEHSWSVELYELMGKFAWWTVFCTNANASSSEGFLLGINYLGTIKENIDGGAMHANYIFWRNSTPMNLSTYSLFDLSKFQLKLKGTPVLQLKESQINELVISLLSQGKLLIRDNDSVSTD
5YNM_2_k12
1
-10.3
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3776
P22188
[CH3][C@H1][Branch1][C][CH3][OH0][H]
CC(C)O
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5FIP_2_k12
0
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174
P9WNX1
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7C6K_2_k12
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8200
W3VKA4
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
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3ZPX_2_k12
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753
Q9HD34
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OCC(O)CO
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3MSK_2_k12
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753
P28037
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3RHM_1_k12
0
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119076199
P00436
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2XYS_1_k12
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8200
Q14565
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6R3P_3_k12
0
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s537
Q08432
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CC1NC=C(COP(=O)(O)O)C(CN[C@@H](CO)C(=O)O)=C1O
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3B1D_3_k12
2
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444205
Q04609
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4BXK_2_k12
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5288845
P46118
[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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3DX4_1_k12
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753
P46925
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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SSNDNIELVDFQNIMFYGDAEVGDNQQPFTFILDTGSANLWVPSVKCTTAGCLTKHLYDSSKSRTYEKDGTKVEMNYVSGTVSGFFSKDLVTVGNLSLPYKFIEVIDTNGFEPTYTASTFDGILGLGWKDLSIGSVDPIVVELKNQNKIENALFTFYLPVHDKHTGFLTIGGIEERFYEGPLTYEKLNHDLYWQITLDAHVGNIMLEKANCIVDSGTSAITVPTDFLNKMLQNLDVIKVPFLPFYVTLCNNSKLPTFEFTSENGKYTLEPEYYLQHIEDVGPGLCMLNIIGLDFPVPTFILGDPFMRKYFTVFDYDNHSV...
4Y6M_1_k12
0
-2.1
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6939560
P19405
[CH1][=CH1][CH1][=CH0][NH0][Branch1][C][H][CH1][=CH0][Branch1][=C][CH2][N@+1][Branch1][C][H][CH2][CH2][CH2][CH2][CH2][CH2][Ring1][Branch2][CH0][Ring1][#C][=CH1][Ring2][Ring1][Ring1]
c1ccc2c(C[NH+]3CCCCCC3)c[nH]c2c1
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MASMERFLSVYDEVQAFLLDQLQSKYEIDPNRARYLRIMMDTTCLGGKYFRGMTVVNVAEGFLAVTQHDEATKERILHDACVGGWMIEFLQAHYLVEDDIMDGSVMRRGKPCWYRFPGVTTQCAINDGIILKSWTQIMAWHYFADRPFLKDLLCLFQKVDYATAVGQMYDVTSMCDSNKLDPEVAQPMTTDFAEFTPAIYKRIVKYKTTFYTYLLPLVMGLLVSEAAASVEMNLVERVAHLIGEYFQVQDDVMDCFTPPEQLGKVGTDIEDAKCSWLAVTFLGKANAAQVAEFKANYGEKDPAKVAVVKRLYSKANLQAD...
5QPG_2_k12
2
-6.9
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174
P42212
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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RALGFLYSCYGGVSTDLPSAYLGEINSTTDEYVLPYSWNTDGYWGAYAFNTASSTNQDWLWGTTYQYIGQCYLFLQKLENAIASDAEKEQWRAECQFLVAYYHFATLRRYGPIPITDSYPTSEYNGRFHFDYCVDWIANQLDEAAKVLPANRWGRATSTIAKAVKARLLLYAASPLWNGSFPYPNWQNENFETPGYGKALVSNTYDKSKWERALAACQEALTLATTSGDRELYDDDEYYSRQSLNLPFVPGVADVEDNKEFLKNVMKMRYAVSTRESEGNKEIIWGLSNQFDFYSRYPLRILKKSDGTWHAGYSGVSPTL...
5CK1_1_k12
0
-2.1
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O16087
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6503
P0DO67
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8117
P16213
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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6C98_1_k12
0
-3
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s63
Q57AX1
[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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MFENITAAPADPILGLADLFRADERPGKINLGIGVYKDETGKTPVLTSVKKAEQYLLENETTKNYLGIDGIPEFGRCTQELLFGKGSALINDKRARTAQTPGGTGALRVAADFLAKNTSVKRVWVSNPSWPNHKSVFNSAGLEVREYAYYDAENHTLDFDALINSLNEAQAGDVVLFHGCCHNPTGIDPTLEQWQTLAQLSVEKGWLPLFAFAYQGFARGLEEDAEGLRAFAAMHKELIVASSYSKNFGLYNERVGACTLVAADSETVDRAFSQMKAAIRANYSNPPAHGASVVATILSNDALRAIWEQELTDMRQRIQR...
1ASB_2_k12
1
-7.7
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s698
Q837V6
[CH1][=CH0][Branch1][C][BrH0][SH0][CH0][=CH0][Branch1][#Branch2][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][H][CH2][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH0][Ring2][Ring1][Ring1][Ring1][#C]
NC(=O)C1=c2sc(Br)cc2=C(N)NC1
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4LH6_1_k12
2
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174
Q9I685
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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RPGGDTIFGKIIRKEIPAKIIFEDDRCLAFHDISPQAPTHFLVIPKKHISQISVAEDDDESLLGHLMIVGKKCAADLGLNKGYRMVVNEGSDGGQSVYHVNLHVLGGRQMHWPPG
5IPC_1_k12
0
-2.2
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s669
890848
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CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@](=O)(O)OC[C@@H](O)CO)OC(=O)CCCCC
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ANLWERFCNWVTSTDNRLYVGWFGVIMIPTLLAATICFVIAFIAAPPVDIDGIREPVSGSLLYGNNIITGAVVPSSNAIGLHFYPIWEAASLDEWLYNGGPYQLIIFHFLLGASCYMGRQWELSYRLGMRPWICVAYSAPLASAFAVFLIYPIGQGSFSDGMPLGISGTFNFMIVFQAEHNILMHPFHQLGVAGVFGGALFCAMHGSLVTSSLIRETTETESANYGYKFGQEEETYNIVAAHGYFGRLIFQYASFNNSRSLHFFLAAWPVVGVWFTALGISTMAFNLNGFNFNHSVIDAKGNVINTWADIINRANLGMEV...
8F4D_5_k12
2
-6.8
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284
Q9X0D0
[CH1][=Branch1][C][=OH0][OH0][H]
O=CO
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6G0X_3_k12
0
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98227926
P10724
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C[C@H]1CN(S(C)(=O)=O)CC[C@H]1N
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753
P34729
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
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5WDS_1_k12
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s475
P18031
[NH0][Branch2][Ring1][O][CH0][Branch2][Ring1][=Branch1][NH0][CH2][CH2][NH0][Branch1][N][CH2][CH2][CH2][S@][=Branch1][C][=OH0][=Branch1][C][=OH0][CH3][CH2][CH2][Ring1][=N][=OH0][C@@H1][Branch1][C][CH3][NH0][Branch1][C][H][C@@][Branch1][C][CH3][Branch1][N][CH0][=CH1][CH1][=CH0][Branch1][C][ClH0][CH1][=CH1][Ring1][#Branch...
C[C@H]1N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCN(CCCS(C)(=O)=O)CC1
MdEaKdLkVwQfPfTaPdLvLlLvSvLqLlKvSvAqGpAdQdKdEgTiFdThMvKvEsVsLvYvHsLvGvQsYsIqMvAvKvQvLqYaDdEpKpQrQrHqIkVgHaCpSlNvDhPcLvGcEvLqFqGvVhQgEmFdSgVvKvEpHvRvRsIvYvAvMsIrSvRvNgLtVdSd
MEKLVQPTPLLLSLLKSAGAQKETFTMKEVLYHLGQYIMAKQLYDEKQQHIVHCSNDPLGELFGVQEFSVKEHRRIYAMISRNLVS
4J7E_1_k12
1
-8
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,1,1,0,1,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,1,1,0,1,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,1,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0]
s603
O60885
[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][=CH...
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
EdAdQfTdVwIaSaFfHpDvGgHrTiMaPgQlIeGaLaGeVdWaElTdPaPlDqElTlAlEvVlVlKlElAlVvKvLlGpYgRqSeVyDeTeAeRvLvYsKvNrElElGsVqGlKnGnLcEpDvHpPpErIrFqLyTeTyKeLdWeNpDvEqQfGaYqDvSsTlLlRvAvYlEcEvSsAcRvLsLsRvRhPqVeLhDaLeYyLeIhHeWaPlMpPvAvQvGvQrYvVlEsTnWvKvAnLvVvEvLcKcKvSvGrRrVyKpSfIyGaVySeNlFdEaSlEvHsLqEvRvInMcDvAvTpGvVdVhPhVqVeNyQeIyEaLd...
EAQTVISFHDGHTMPQIGLGVWETPPDETAEVVKEAVKLGYRSVDTARLYKNEEGVGKGLEDHPEIFLTTKLWNDEQGYDSTLRAYEESARLLRRPVLDLYLIHWPMPAQGQYVETWKALVELKKSGRVKSIGVSNFESEHLERIMDATGVVPVVNQIELHPDFQQRALREFHEKHNIRTESWRPLGKGRVLSDERIGKIAEKHSRTPAQVVIRWHLQNGLIVIPKSVNPKRLAENLDVFGFVLDADDMQAIEQMDRKDGRMGADPNTAKF
3WBW_1_k12
1
-11.7
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s803
P11609
[OH0][C@@H1][Branch1][#Branch2][OH0][CH2][CH2][NH0][Branch1][C][H][CH1][=OH0][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][N][OH0][S@][Branch1][C][OH1][Branch1][Ring1][OH0][H][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Ring2][Ring1][Branch2][CH2][OH0][H]
O=CNCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OS(O)(O)O)[C@H]1O
KdNdYwTkFkRkCkLkQkMkSkSwFaAaNaRlSpWdSiRfTiDwSiVwViWdLtGhDlLdQtTqHwRtWgSgNsDpSdAlTfIiSdFgTpKdPpWcSsQqGfKpLaSdNpQvQrWvEvKvLvQrHvMvFvQsVvYvRvVvSvFvTvRvDvIvQsEvLvVcKvMvMcSpPpKvEdDhYdPrIkEiIkQmLwSiAwGaCwEdMdYdPpGdNlAdSiEaStFwLiHwVmAdFiQpGrKhYtVfVwRtFqWpGdTqSaWiQdTgVdPpGpAhPdSpWvLvDvLvPvIrKvVvLvNsAvDdQnGpTvSsAvTvVvQcMcLcLrNp...
KNYTFRCLQMSSFANRSWSRTDSVVWLGDLQTHRWSNDSATISFTKPWSQGKLSNQQWEKLQHMFQVYRVSFTRDIQELVKMMSPKEDYPIEIQLSAGCEMYPGNASESFLHVAFQGKYVVRFWGTSWQTVPGAPSWLDLPIKVLNADQGTSATVQMLLNDTCPLFVRGLLEAGKSDLEKQEKPVAWLSSVPSSAHGHRQLVCHVSGFYPKPVWVMWMRGDQEQQGTHRGDFLPNADETWYLQATLDVEAGEEAGLACRVKHSSLGGQDIILYWGSLHHILDAQKMVWNHTQVEQSPQSLVVRQGENSVLQCNYSVTPDN...
4APQ_1_k12
2
-6.2
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767
O96013
[CH0][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][H]
O=C(O)O
VdEdVkFfPfVqEpGdLaPdLlIaKaEaGqDdDpLvAlEvLsIsSvSvRrVdRqFdEaDaGaDkVeLkVeVfCaSqTqVnIvSlKrAnEnGvRqIkRdRfLlEvEvFaNdPaSdEpRvAlKvEvIlAcAvRqIqGvKhPdAsEsFlVsQrAqVlLvEvEqSfEpEaVfLlLdDsFpPvFfLtLfVgKqAgKpFlGgNdVgCfVtNsAsGlIkDdApSaNsVdEdEpGrSmLiLgLhPgPdLnDhPqDqGvSsAqEaKvLsRqRvRvInLcEvLvTnGvKyRrVyGkVyIfIhTwDdTwNgGaRdCpFpRdRdGdVtVfGi...
VEVFPVEGLPLIKEGDDLAELISSRVRFEDGDVLVVCSTVISKAEGRIRRLEEFNPSERAKEIAARIGKPAEFVQAVLEESEEVLLDFPFLLVKAKFGNVCVNAGIDASNVEEGSLLLPPLDPDGSAEKLRRRILELTGKRVGVIITDTNGRCFRRGVVGFAIGISGVKAMKDWIGRKDLYGRELEVTVECVADEIAAFANLLMGEGGDGIPAVVVRGLNVAGEGSMEEIYRSEEEDVIRRCLKRCL
7ULD_1_k12
0
-2.7
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679
Q8DIF8
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5RWZ_1_k12
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s857
P0AD64
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3OPR_1_k12
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5288834
O57947
[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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5YG9_4_k12
0
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s369
P0DTD1
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][CH0][=Branch1][=Branch2][=CH0][Ring1][Branch2][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH2][NH0][Ring1][#Branch2][C@@H1][OH0][C@H1][Branch1][Ring2][CH2][SH0][CH3][C@@H1][Branch1][Ring1][OH0][H][C@H1][Ring1][#Branch2][OH0][H]
CSC[C@H]1O[C@@H](N2CNC3=C(N)NCNC32)[C@H](O)[C@@H]1O
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SQAWQPGVAMPNLYKMQRMLLEKCDLQNYGDSATLPKGIMMNVAKYTQLCQYLNTLTLAVPYNMRVIHFGAGSDKGVAPGTAVLRQWLPTGTLLVDSDLNDFVSDADSTLIGDCATVHTANKWDLIISDMYDPKTKNVTKENDSKEGFFTYICGFIQQKLALGGSVAIKITEHSWNADLYKLMGHFAWWTAFVTNVNASSSEAFLIGCNYLGKPREQIDGYVMHANYIFWRNTNPIQLSSYSLFDMSKFPLKLRGTAVMSLKEGQINDMILSLLSKGRLIIRENNRVVISSDVLVNN
8RV5_1_k12
2
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s96
P02699
[CH1][Branch1][Branch2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][=CH1][CH2][CH1][=CH0][=CH1][CH2][CH2][CH3]
CCCC=C=CCC=CCCCCCCC
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2HPY_2_k12
2
-5.7
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s44
Q498M4
[NH0][Branch1][C][H][Branch2][Ring1][Branch2][S@][=Branch1][C][=OH0][=Branch1][C][=OH0][CH0][=CH1][CH0][Branch1][C][BrH0][=CH1][CH0][Branch1][C][ClH0][=CH0][Ring1][Branch2][OH0][H][CH0][=CH1][NH0][Branch1][Branch2][C@H1][CH2][CH2][CH2][CH2][Ring1][Branch1][CH1][Branch1][C][CH3][NH0][Ring1][O][H]
CC1NC(NS(=O)(=O)c2cc(Br)cc(Cl)c2O)=CN1C1CCCC1
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KPNYALKFTLAGHTKAVSSVKFSPNGEWLASSSADKLIKIWGAYDGKFEKTISGHKLGISDVAWSSDSNLLVSASDDKTLKIWDVSSGKCLKTLKGHSNYVFCCNFNPQSNLIVSGSFDESVRIWDVKTGKCLKTLPAHSDPVSAVHFNRDGSLIVSSSYDGLCRIWDTASGQCLKTLINPPVSFVKFSPNGKYILAATLDNTLKLWDYSKGKCLKTYTGHKNEKYCIFANFSVTGGKWIVSGSEDNLVYIWNLQTKEIVQKLQGHTDVVISTACHPTENIIASAALENDKTIKLWKSDC
6UJ4_1_k12
1
-7.6
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s131
P68370
[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][=CH...
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=CNCNC54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C1
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RGMSVGFIGAGQLAFALAKGFTAAGVLAAHKIMASSPDMDLATVSALRKMGVLTPHNKETVQHSDVLFLAVKPHIIPFILDEIGADIEDRHIVVSCAAGVTISSIEKKLSAFRPAPRVIRCMTNTPVVVREGATVYATGTHAQVEDGRLMEQLLSSVGFCTEVEEDLIDAVTGLSGSGPAYAFTALDALADGGVKMGLPRRLAVRLGAQALLGAAKMLLHSEQHPGQLKDNVSSPGGATIHALHVLESGGFRSLLINAVEASCIRTRELQSMADQE
2GR9_2_k12
1
-7.1
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8064
P60016
[CH2][Branch1][Ring2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCCCO
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7O1R_3_k12
0
-2.8
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64960
Q5AF03
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O
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8DCA_1_k12
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753
P0DTC1
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OCC(O)CO
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5TW4_2_k12
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s542
Q9NR97
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3W3J_3_k12
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4369116
A8AWU7
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5UO7_2_k12
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444205
P12581
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4CYV_1_k12
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s802
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1AER_1_k12
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174
P02766
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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4PME_3_k12
0
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78798
P20171
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7EFJ_1_k12
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s732
P42556
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NC1=C(C(=O)N2CCN(C[C@@H]3C=CC=CN3)CC2)NON1
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4YQI_1_k12
1
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31374
Q9C169
[CH3][NH0][Branch1][C][CH3][CH0][Branch1][C][CH3][=OH0]
CC(=O)N(C)C
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5HCL_2_k12
0
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82146
P19793
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C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
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3H0A_2_k12
1
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679
P56817
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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3OKV_1_k12
0
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s62
P0DTD1
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CNC(=O)CN1Cc2ccc(Cl)cc2[C@H](C(=O)NC2=c3ccc(S(C)(=O)=O)cc3=CNC2)C1
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7GM6_2_k12
1
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24963043
Q6J4G7
[CH2][Branch2][Ring1][=N][C@@H1][Branch1][N][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)(O)O)OC(=O)CCCCCCCCC
LdPaTkLaTaPpGvQlYlSvLvVlFlNvMlFlSvFvTlVlAvTlMlTvAvSlFlVvFvFlVvLvAlRlNpNlVfApPpKlYlRsIvSlMsMnVlSlAsLvVlVsFvIlAvGsYvHlYsFvRvIqTnSvSlWsEvAvAqYwAdLcQdNpGrMiYtQdPgTpGpErLdFrNdDpAvYsRvYlVvDsWqLlLvTnVqPlLsLlTqVlEsLlVlLsVlMlGqLdPdKvNvEvRsGvPvLrAsAvKlLlGsFvLlAsAnLvMlIsVvLlGqYvPqGlEvVvSdEpNdAlAeLcFpGdTrRnGvLvWsGlFvLvSsTvIpPsFvVv...
LPTLTPGQYSLVFNMFSFTVATMTASFVFFVLARNNVAPKYRISMMVSALVVFIAGYHYFRITSSWEAAYALQNGMYQPTGELFNDAYRYVDWLLTVPLLTVELVLVMGLPKNERGPLAAKLGFLAALMIVLGYPGEVSENAALFGTRGLWGFLSTIPFVWILYILFTQLGDTIQRQSSRVSTLLGNARLLLLATWGFYPIAYMIPMANTPGTIVALQVGYTIADVLAKAGYGVLIYNIAKAKSEEEGFN
3DDL_5_k12
0
-3.9
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s52
P0C6U8
[CH2][Branch1][N][N@@+1][Branch1][C][H][CH2][CH2][OH0][CH2][CH2][Ring1][#Branch1][CH2][S@@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H]
OS(O)(O)CC[NH+]1CCOCC1
SdGaFdRdKqMdAaFdPdScGpKlVqElGlCqMwVkQwVkTaCaGdThTdTiLaNiGwLgWaLaDfDqTkVtYkCfPfRlHcVnIqCpTdApEvDdMlLaNdPdNdYsEvDvLsLvIvRpKdSdNqHvSsFmLwViQgArGpNpVdQtLwRrVfIdGdHwSdMdQqNaCrLmLiRiLtKgVtDpTgStNrPpKsThPwKaYeKaFfVdRaIdQdPaGlQdTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQmCwAgMqRfPpNlHrTwItKqGdSdFhLdNpGrSrCfGqStVwGtFwNdIdDdYpDrCyVtShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDTVYCPRHVICTAEDMLNPNYEDLLIRKSNHSFLVQAGNVQLRVIGHSMQNCLLRLKVDTSNPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNHTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGKFYGPFVDRQTAQAAGTDTTITLNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCAALKELLQNGMNGRTILGSTILEDEFTPFDVVRQCSGVTFQ
6W79_2_k12
0
-3.9
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174
P9WQD9
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
QdPaSaTqAvNvGcGsFfPfSwVkVfVfTqAfVkTfAkTwTwSlIqSgPrDgIvEvSrTvWlKvGcLlLqAvGpEaSfGsIkHaAfLaEpDdEpFvVcTvKvWpDvLfAlVaKgImGeGrHfLtKpDdPqVlDcSvHvMpGdRpLvDcMvRvRqMaSaYrVlQlRsMvGlKvLvLqGlGvQvLrWcEvSrAqGvSvPdEdVdDdPqDqRqFeAeVeVfVeGeTeGaLfGfGrAvEvRlIvVvEvSqYvDvLqMcNvAvGpGnPnRvKsVhSdPpLrAsVvQlMrIrMpPrNlGnAnAqAvVsIsGcLvQvLsGrAhRnAl...
QPSTANGGFPSVVVTAVTATTSISPDIESTWKGLLAGESGIHALEDEFVTKWDLAVKIGGHLKDPVDSHMGRLDMRRMSYVQRMGKLLGGQLWESAGSPEVDPDRFAVVVGTGLGGAERIVESYDLMNAGGPRKVSPLAVQMIMPNGAAAVIGLQLGARAGVMTPVSAQSSGSEAIAHAWRQIVMGDADVAVCGGVEGPIEALPIAAFSMMRAMSTRNDEPERASRPFDKDRDGFVFGEAGALMLIETEEHAKARGAKPLARLLGAGITSDAFHMVAPAADGVRAGRAMTRSLELAGLSPADIDHVNAHGTATPIGDAAE...
4C6Z_1_k12
0
-2.4
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671
P28482
[CH1][=CH1][CH0][=CH0][Branch1][Ring1][OH0][H][CH1][=CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH0][Branch1][Ring1][OH0][H][=CH0][Ring1][=C][CH1][=CH1][Ring2][Ring1][C]
O=C(O)c1cc(O)c2ccccc2c1O
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MNPSTTQARVVVDELIRGGVRDVVLCPGSRNAPLAFALQDADRSGRIRLHVRIDERTAGYLAIGLAIGAGAPVCVAMTSGTAVANLGPAVVEANYARVPLIVLSANRPYELLGTGANQTMEQLGYFGTQVRASISLGLAEDAPERTSALNATWRSATCRVLAAATGARTANAGPVHFDIPLREPLVPDPPLVTPPGRPAGKPWTYTPPVTFDQPLDIDLSVDTVVISGHGAGVHPNLAALPTVAEPTAPRSGDNPLHPLALPLLRPQQVIMLGRPTLHRPVSVLLADAEVPVFALTTGPRWPDVSGNSQATGTRAVTTGA...
6O0J_1_k12
1
-8.1
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s47
Q51973
[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
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LKAPVVVLGAGLASVSFVAELRQAGYQGLITVVGDEAERPYDRPPLSKDFMAHGDAEKIRLDCKRAPEVEWLLGVTAQSFDPQAHTVALSDGRTLPYGTLVLATGAAPRALPTLQGATMPVHTLRTLEDARRIQAGLRPQSRLLIVGGGVIGLELAATARTAGVHVSLVETQPRLMSRAAPATLADFVARYHAAQGVDLRFERSVTGSVDGVVLLDDGTRIAADMVVVGIGVLANDALARAAGLACDDGIFVDAYGRTTCPDVYALGDVTRQRNPLSGRFERIETWSNAQNQGIAVARHLVDPTAPGYAELPWYWSDQGA...
2YVG_2_k12
1
-13.1
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713
Q9H7B4
[NH0][Branch1][C][H][Branch1][C][H][CH1][=OH0]
NC=O
CdRdLdYpGrFdKdWd
CRLYGFKW
7QUX_2_k12
0
-1.8
[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]
[0,0,1,1,1,0,0,0]
[0,0,1,1,1,1,0,0]
679
Q73RG3
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
SdGaFdRdKqMdAaFpPdScGvKlVqElGlCqMwVkQwVkTaCaGdThTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVnIlCpTdSpEvDqMqLaNpPhNpYsEvDvLsLcIvRvKdSdNlHvNrFiLfViQqAdGpNhVdQtLfRrVfIpGdHwSdMdQqNaCgViLiKiLtKgVtDpTgAtNsPpKsTrPwKaYeKaFfVdRaIdQdPfGlQaTkFwSkVwLqAqCaYaNnGsShPgSpGgViYgQmCwAtMcRfPnNlFrTwIiKqGdSdFhLdNrGrSsCfGqStVwGtFwNdIdDdYpDgCyVtShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
5R84_1_k12
0
-2.5
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5232593
200376
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1]
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3C4E_1_k12
0
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s47
P07342
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6DEK_1_k12
1
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8117
P22498
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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MPIIEQVRAREILDSRGNPTVEVEVALIDGTFARAAVPSGASTGEHEAVELRDGGDRYGGKGVQKAVQAVLDEIGPAVIGLNADDQRLVDQALVDLDGTPDKSRLGGNAILGVSLAVAKAAADSAELPLFRYVGGPNAHILPVPMMNILNGGAHADTAVDIQAFMVAPIGAPSFVEALRWGAEVYHALKSVLKKEGLSTGLGDEGGFAPDVAGTTAALDLISRAIESAGLRPGADVALALDAAATEFFTDGTGYVFETTRTADQMTEFYAGLLGAYPLVSIEDPLSEDDWDGWAALTASIGDRVQIVGDDIFVTNPERLE...
7DLR_1_k12
0
-2.3
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439731
Q27082
[C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][CH2][OH0][Ring1][=C]
O[C@@H]1[C@@H](O)[C@@H](O)CO[C@H]1O
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SPQRGRPRLNAARTTFVGDNGQPLRGPYTSTEWTAAAPYDQIARVKELGFNAVHLYAECFDPRYPAPGSKAPGYAVNEIDKIVERTRELGLYLVITIGNGANNGNHNAQWARDFWKFYAPRYAKETHVLYEIHNEPVAWGPPYSSSTANPPGAVDMEIDVYRIIRTYAPETPVLLFSYAVFGGKGGAAEALKDIRAFNKAVFGNENAVWTNEAVAFHGYAGWQETTIAVEELLKAGYPCFMTSYAGGGLDVELTYELERLGVSWLTFQYIPPTGVSDDVTKPEYFSALVENSGLSWTPDYGNWPAARGVYGNGGLARETA...
5LA2_4_k12
0
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s901
402719
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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=C(N2)C(O)NC(O)N1
AdLlKdAdPdVeVeVeLeGaAqGeLlAlSvVlSlFqVlAlElLlRvQvAlGpYdQdGgLaIyTeVyVeGhDqEaAqEdRqPyYfDhRqPqPcLlSlKpDvFcMlAvHpGpDdArEvKvItRhLdDdCsKpRsArPpErVyEhWyLhLyGnVkThAfQdSaFdDaPlQvAqHqTwVtAaLiSpDvGgRdTiLdPhYgGpTfLyVeLyAaThGaAwAaPfRdAdLdPvTqLaQpGpApTpMaPaVeHaTeLrRdTdLpEvDrAsRvRvIvQsAvGvLlRdPaQaSfReLeLeIeVeGaGqGeVqIsGsLlEsLnAlAlTsAs...
ALKAPVVVLGAGLASVSFVAELRQAGYQGLITVVGDEAERPYDRPPLSKDFMAHGDAEKIRLDCKRAPEVEWLLGVTAQSFDPQAHTVALSDGRTLPYGTLVLATGAAPRALPTLQGATMPVHTLRTLEDARRIQAGLRPQSRLLIVGGGVIGLELAATARTAGVHVSLVCTGPRLMSRAAPATLADFVARYHAAQGVDLRFERSVTGSVDGVVLLDDGTRIAADMVVVGIGVLANDALARAAGLACDDGIFVDAYGRTTCPDVYALGDVTRQRNPLSGRFERIETWSNAQNQGIAVARHLVDPTAPGYAELPWYWSDQG...
4H4R_2_k12
1
-13.5
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s864
P03472
[CH2][C@@H1][Branch2][Ring1][C][NH0][Branch1][=C][CH0][=Branch1][=Branch1][=N+1][Branch1][C][H][H][NH0][Branch1][C][H][H][H][C@H1][Branch2][Ring1][Ring2][C@@H1][Branch1][#Branch2][NH0][Branch1][=Branch1][CH0][=Branch1][C][=OH0][CH3][H][C@@H1][Branch1][Ring1][CH2][CH3][CH2][CH3][C@H1][Branch1][Ring1][OH0][H][C@H1][Ring2...
CCC(CC)[C@H](NC(C)=O)[C@@H]1[C@H](O)[C@@H](C(=O)O)C[C@H]1NC(N)=[NH2+]
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RDFNNLTKGLCTINSWHIYGKDNAVRIGEDSDVLVTREPYVSCDPDECRFYALSQGTTIRGKHSNGTIHDRSQYRALISWPLSSPPTVYNSRVECIGWSSTSCHDGKTRMSICISGPNNNASAVIWYNRRPVTEINTWARNILRTQESECVCHNGVCPVVFTDGSATGPAETRIYYFKEGKILKWEPLAGTAKHIEECSCYGERAEITCTCKDNWQGSNRPVIRIDPVAMTHTSQYICSPVLTDNPRPNDPTVGKCNDPYPGNNNNGVKGFSYLDGVNTWLGRTISIASRSGYEMLKVPNALTDDKSKPTQGQTIVLNTD...
1L7H_3_k12
1
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445184
Q8IL11
[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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LNLDPVQLTFYAGPNGSQFGFSLDFHKDSHGRVAIVVGAPRTLGPSQEETGGVFLCPWRAEGGQCPSLLFDLRDETRNVGSQTLQTFKARQGLGASVVSWSDVIVACAPWQHWNVLEKTEEAEKTPVGSCFLAQPESGRRAEYSPCRGNTLSRIYVENDFSWDKRYCEAGFSSVVTQAGELVLGAPGGYYFLGLLAQAPVADIFSSYRPGILLWHVSSQSLSFDSSNPEYFDGYWGYSVAVGEFDGDLNTTEYVVGAPTWSWTLGAVEILDSYYQRLHRLRGEQMASYFGHSVAVTDVNGDGRHDLLVGAPLYMESRADR...
3ZE1_3_k12
0
-3.6
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s846
Q9NVS9
[NH0][Branch1][C][H][CH1][Branch1][C][CH3][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][Ring1][CH1][=OH0][CH0][Branch1][N][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][=CH1][Ring2][Ring1][Ring1]
CC1NC=C(COP(=O)(O)O)C(C=O)=C1O
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FEETHLTSLDPVKQFAAWFEEAVQCPDIGEANAMCLATCTRDGKPSARMLLLKGFGKDGFRFFTNFESRKGKELDSNPFASLVFYWEPLNRQVRVEGPVKKLPEEEAECYFHSRPKSSQIGAVVSHQSSVIPDREYLRKKNEELEQLYQDQEVPKPKSWGGYVLYPQVMEFWQGQTNRLHDWIVFRRGLPTPLGPMTHRGEEDWLYERLAP
3HY8_2_k12
2
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121225582
P15379
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Nc1cccc2c1CN(CCCOC1CCOCC1)CC2
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5BZR_2_k12
2
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64960
P75864
[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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MNSLFASTARGLEELLKTELENLGAVECQVVQGGVHFKGDTRLVYQSLMWSRLASRIMLPLGECKVYSDLDLYLGVQAINWTEMFNPGATFAVHRNSQYGAMKVKDAIVDAFTRPRPNVDRDAPDIRVNVWSIALDLSGDGLHLRGYRDIAPIKETLAAAIVMRSGWQPGTPLLDPMCGSGTLLIEAAMLATDRAPGLHRGRWGFSGWAQHDEAIWQEVKAEAQTRARKGLAEYSSHFYGSDSDARVIQRARTNARLAGIGELITFEVKDVAQLTNPLPKGPYGTVLSNPPYSEPALIALHSLLGRIMKNQFGGWNLSLF...
3V97_4_k12
0
-4.4
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