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
753
P12497
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3IUQ_2_k12
0
-3.5
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5288834
Q63342
[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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3VNO_1_k12
0
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176
O15382
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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4E7G_1_k12
0
-2.6
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174
D0VWR1
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5ZRL_2_k12
0
-1.9
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s503
Q9LFJ8
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CCCOc1ccc(-c2csc(-c3ccccc3Cl)c2CC(=O)NC(N)=[NH2+])cc1
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FVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGASEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPCYKFAISQSSTGTVMGA...
2QU3_1_k12
1
-9.1
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s721
P58154
[C@@H1][Branch1][=Branch1][NH0][Branch1][C][CH3][CH3][CH0][=CH0][Branch1][#Branch2][NH0][Branch1][C][H][CH2][NH0][Ring1][#Branch2][H][NH0][Branch1][C][H][CH2][NH0][Ring1][O][H]
CN(C)[C@H]1NCNC2=C1NCN2
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3HZ1_2_k12
2
-5.7
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757
P19549
[CH0][=Branch1][C][=OH0][Branch1][Ring2][CH2][OH0][H][OH0][H]
O=C(O)CO
DdIdIwIfAqTaKpNqGeKiVeRdGwMdQwLdTdVdFpGnGfTiVkTtAkFqLaGwIaPaYaAfQdPqPcLaGqRlLsRfFqKaKaPtQhSgLdThKhWdSyDdIyWhNyArTyKdYhAdNaSaCeCdQaNdIaDdQdSpFdPpGpFfHcGlSrEvMlWfNgPdNpThDhLhSdEsDrCfLwYtLkNmVkWiIaPaApPpKqPaKaNaAaTaVeLeIeWeIfYeGdGdGlFqQgTdGgTdScSpLrHpVlYnDdGqKnFvLlAcRhVpEvRrVhImVyVmSyMtNhYfRhVgGfAcLsGqFaLqAdLpPfGpNpPnEsAr...
DIIIATKNGKVRGMQLTVFGGTVTAFLGIPYAQPPLGRLRFKKPQSLTKWSDIWNATKYANSCCQNIDQSFPGFHGSEMWNPNTDLSEDCLYLNVWIPAPKPKNATVLIWIYGGGFQTGTSSLHVYDGKFLARVERVIVVSMNYRVGALGFLALPGNPEAPGNMGLFDQQLALQWVQKNIAAFGGNPKSVTLFGESAGAASVSLHLLSPGSHSLFTRAILQSGSFNAPWAVTSLYEARNRTLNLAKLTGCSRENETEIIKCLRNKDPQEILLNEAFVVPYGTPLSVNFGPTVDGDFLTDMPDILLELGQFKKTQILVGVN...
7Q1O_5_k12
0
-3.3
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s1025
P16110
[NH0][Branch1][C][H][Branch2][Ring1][=Branch2][CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Branch1][=Branch2][NH0][CH2][CH2][OH0][CH2][CH2][Ring1][=Branch1][=CH1][Ring1][=C][C@@H1][CH2][CH2][CH2][NH0][Branch1][N][CH0][=CH1][CH0][Branch1][C][FH0][=CH1][CH1][=CH1][Ring1][#Branch1][CH2][Ring1][=N]
Fc1cccc(N2CCC[C@@H](NC3C=C(N4CCOCC4)NCN3)C2)c1
AdFwRaPfIqSdVkFeRfEdApNpEdDpEfSgGfFfTqCeCwAdFdSaAlRdEfRqFwLiMwLtGwTgCqTqGqQkLiKwLiYaNrVnFrSvGrQdEtEdAdSiYdNrCgHwNrSgAtIwTqHdLkEdPaSdRnDvGrSqLkLmLkTiSaAgTdWpStQaPqLrSiAfLiWwGgMdKdSpVdFtDgMtKpHeStFdTgEqDfHrYdVwEdFaSaKaHqSdQrDqRwViIwGgTdKhGqDqIwAiHwIiYaDgIsQnTpGrNdKtLpLdTiLqFdNdPpDvLqAaNpNrYaKrRaNwCdAwTyFaNaPnTvDsDqLwViLq...
AFRPISVFREANEDESGFTCCAFSARERFLMLGTCTGQLKLYNVFSGQEEASYNCHNSAITHLEPSRDGSLLLTSATWSQPLSALWGMKSVFDMKHSFTEDHYVEFSKHSQDRVIGTKGDIAHIYDIQTGNKLLTLFNPDLANNYKRNCATFNPTDDLVLNDGVLWDVRSAQAIHKFDKFNMNISGVFHPNGLEVIINTEIWDLRTFHLLHTVPALDQCRVVFNHTGTVMYGAMLQKSPFGSSFRTFNATDYKPIATIDVKRNIFDLCTDTKDCYLAVIENQSMDALNMDTVCRLYEV
7SSE_1_k12
1
-9.2
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753
P07774
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
SdQaTeLaReIeGeYeVaSvSlLcLvYlGpLcLvPvEvIlIvYvLvFvRcQvQvNcPvEvIyHhIyEdLyIdEyCdGfTqKvDrQvIvNvAcLqKvQvGvKvIhDaLkGyFkGyRfLdKdIdTdDdPpAfIkRdHkIfVwLqHdKwEfQfLkKwLkAkIaHfKcHpHpHpLcNvQvFlAlAvTpGfVaHaLpSqQvIcIlDaEwPqMeLeLfYdPaVpSdQdKpPpNgFsArTvFvIvQqSvLvFqTvEvLvGvLhVhPrSdKhLyTdEyIyRnEhIdQvLvArLnGvLvVrAnAvGpErGtVmCyImVdPtApSsAcMv...
SQTLRIGYVSSLLYGLLPEIIYLFRQQNPEIHIELIECGTKDQINALKQGKIDLGFGRLKITDPAIRHIVLHKEQLKLAIHKHHHLNQFAATGVHLSQIIDEPMLLYPVSQKPNFATFIQSLFTELGLVPSKLTEIREIQLALGLVAAGEGVCIVPASAMDIGVKNLLYIPILDDDAYSPISLAVRNMDHSNYIPKILACVQEVFATHHIRP
3GLB_1_k12
0
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444205
P07858
[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]
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6A4K_1_k12
0
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702
A2RI47
[OH0][Branch1][C][H][CH2][CH3]
CCO
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2AE6_1_k12
0
-2.5
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679
P00415
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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5I5S_3_k12
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445184
G2Q1N4
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OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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8IDQ_4_k12
0
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s333
P06126
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LLAEHLLKPLPADKQIETGPFLEAVSHLPPFFDCLGSPVFTPIKADISGNITKIKAVYDTNPAKFRTLQNILEVEKEMYGAEWPKVGATLALMWLKRGLRFIQVFLQSICDGERDENHPNLIRVNATKAYEMALKKYHGWIVQKIFQAALYAAPYKSDFLKALSKGQNVTEEECLEKIRLFLVNYTATIDVIYEMYTQMNAELNYKVLLAEHLLKPLPADKQIETGPFLEAVSHLPPFFDCLGSPVFTPIKADISGNITKIKAVYDTNPAKFRTLQNILEVEKEMYGAEWPKVGATLALMWLKRGLRFIQVFLQSICDGE...
4GHS_1_k12
1
-8.3
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176
P24595
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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2R50_1_k12
0
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s14
P00396
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3X2Q_6_k12
2
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446875
P18031
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O[C@H]1[C@H](O)COC[C@@H]1O
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2VGD_2_k12
0
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3893
O60704
[CH2][Branch1][#Branch2][CH2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCC(=O)O
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MITCGQVSSSLAPCIPYVRGGGAVPPACCNGIRNVNNLARTTPDRQAACNCLKQLSASVPGVNPNNAAALPGKCGVSIPYKISASTNCATVK
2ALG_2_k12
2
-5.4
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753
Q92974
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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MTMINGYEQSDREEKIDILNLESLEKQAEEIIPAGGFGYIAGGSEDEWTLKQNRMAFHHRQIAPKALSGIEKPELNTEIFGIPLNTPVMMAPAGAQGLAHSQGEKDTARGLAAVGGLMAQSTYSSVSIAETAAAGGDAPQFFQLYMSKDWNFNESLLDEAKKANVKAIILTVDATVDGYREADIKNKFTFPLPMANLIKFSEGNGQGKGIEEIYASAAQNIRPEDVKRIADYTNLPVIVKGIQTPEDAIRAIDAGAAGIYVSNHGGRQLNGGPASFDVLEDIATAVNKQVPIIFDSGVRRGSDVFKALASGADLVALGRP...
6R9V_2_k12
0
-2.9
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s593
P97443
[NH0][Branch2][Ring1][P][CH1][CH1][=CH1][NH0][NH0][Branch1][C][H][CH1][=CH0][Branch1][=C][CH0][=CH1][NH0][Branch1][C][H][NH0][Branch1][C][H][CH2][Ring1][#Branch1][CH1][Ring1][=N][NH0][Ring1][P][H][Branch1][C][H][CH2][CH2][NH0][Branch1][C][CH3][CH3]
CN(C)CCNC1C=CN2NC=C(C3=CNNC3)C2N1
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PLESQYQVGPLLGSGGFGSVYSGIRVSDNLPVAIKHVEKDRISDWGELPNGTRVPMEVVLLKKVSSGFSGVIRLLDWFERPDSFVLILERPEPVQDLFDFITERGALQEELARSFFWQVLEAVRHCHNCGVLHRDIKDENILIDLNRGELKLIDFGSGALLKDTVYTDFDGTRVYSPPEWIRYHRYHGRSAAVWSLGILLYDMVCGDIPFEHDEEIIRGQVFFRQRVSSECQHLIRWCLALRPSDRPTFEEIQNHPWMQDVLLPQETAEIHLHS
4MBI_1_k12
1
-7.2
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5997
P29274
[CH2][CH2][C@H1][Branch1][Ring1][OH0][H][CH2][CH0][=CH1][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]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
AdPdPpIcMvGvSlSvVvYlIlTvVlElLlAvIlAlVvLlAlIqLvGlNlVvLlVlCvWvAlVcWvLpNdSvNvLcQpNdVlTlNcYvFlVvVnSqLlAsAvAlDsInLcVcGsVvLqAlIsPvFlAvIsTvIlSvTvGlFdCkAdAqClHlGvClLlFcIsAlClFvVnLqVlLsAlQlSlSnIlFlSsLlLlAvIsAlIvDlRlYlIcAcIlAvIpPvLvRcYnNpGvLpVdThGdTvRvAsAvGvIsIsAvIvCsWsVvLvSsFcAcIlGsLsTvPlMsLvGpWqNwNcClGvQpPaKpEvGvKqAcHvSvQnGpCh...
APPIMGSSVYITVELAIAVLAILGNVLVCWAVWLNSNLQNVTNYFVVSLAAADILVGVLAIPFAITISTGFCAACHGCLFIACFVLVLAQSSIFSLLAIAIDRYIAIAIPLRYNGLVTGTRAAGIIAICWVLSFAIGLTPMLGWNNCGQPKEGKAHSQGCGEGQVACLFEDVVPMNYMVYFNFFACVLVPLLLMLGVYLRIFAAARRQLERARSTLQKEVHAAKSAAIIAGLFALCWLPLHIINCFTFFCPDCSHAPLWLMYLAIVLAHTNSVVNPFIYAYRIREFRQTFRKIIRSHADLEDNWETLNDNLKVIEKADNA...
8DU3_1_k12
2
-6.2
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,1,0,0,0,0,0,0,0,1,0,1,0,0,0,1,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0...
s696
P60016
[CH2][Branch2][Ring1][Ring1][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][NH0][Branch1][C][H][NH1][NH0][Branch1][C][H][H][CH2][CH2][CH2][CH1][=CH1][CH0][=Branch1][C][=OH0][CH2][NH0][Branch1][C][H][CH2][CH0][=Branch1][C][=OH0][OH0][H]
NNNCCCCCCCCCCCCC=CC(=O)CNCC(=O)O
EdSlAvDvLlRvAvLlAlKvHqLlYlDvSlYlIvKvSlFdPvLqTfKlAvKlAlRcAcIaLvTvGpKvTvDpKqSdPaFqVeIaYeDdMdNvSsLvMvMcGcEvDvKpIfKpKvEdVpAlIqRvIvFvQvGvCvQqFvRvSlVvEsAqVlQvEsIvTlEsYsAqKvSsIqPpGqFlVvNvLpDdLpNvDvQnVvTqLlLsKlYvGlVsHqElIlIvYlTlMrLqAlSsLqMdNdKlDfGwVgLaIdSpEsGrQnGhFtMyTtRlEnFsLqKlSvLdRdKpPpFrGnDpFlMcEvPlKsFnEvFlAsVhKvFsNcAvLlEv...
ESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTDKSPFVIYDMNSLMMGEDKIKKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLHPLLQEIYKD
5WR1_1_k12
2
-5.9
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,1,0,0,1,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,1,1,0,0,1,0,0,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0...
s662
P17174
[NH0][Branch1][C][H][C@@H1][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]
C[C@@H]1NC=C(COP(=O)(O)O)C(C=O)=C1O
PdVcLvVlFvKvLlTvAvDvFlRvEpDdPpDdPpRlKaVfNeLfGaVdGqAaYfRaTdDqDvCqHhPqWdVqLaPpVlVlKvKvVvEvQvKvIvAvNpDdNvSvLdNdHfEdYfLaPaIaLqGgLdApElFlRqSvClAvSvRcLlAqLqGpDvDpShPvAlLvKvEqKqRqVkGgGkVgQkSaLqGfGlTlGrAlLlRlIlGvAlDlFlLcAcRaWpYnNpGdTgNnNdKlNaTqPeVeYeVeSeSvPvTaWdEpNcHnNvAvVsFnSvAvAsGpFrKdDhIyRySyYfRyYfWaDdAlEvKvRlGaLgDpLlQvGrFn...
PVLVFKLTADFREDPDPRKVNLGVGAYRTDDCHPWVLPVVKKVEQKIANDNSLNHEYLPILGLAEFRSCASRLALGDDSPALKEKRVGGVQSLGGTGALRIGADFLARWYNGTNNKNTPVYVSSPTWENHNAVFSAAGFKDIRSYRYWDAEKRGLDLQGFLNDLENAPEFSIVVLHACAHNPTGIDPTPEQWKQIASVMKHRFLFPFFDSAYQGFASGNLERDAWAIRYFVSEGFEFFCAQSFSKNFGLYNERVGNLTVVGKEPESILQVLSQMEKIVRITWSNPPAQGARIVASTLSNPELFEEWTGNVKTMADRILTM...
3II0_3_k12
1
-9.1
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s745
O75936
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COC=COCCOCCOCCOCCOC=CO
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2Y2V_5_k12
2
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753
Q9NR97
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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2XG5_4_k12
0
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444205
P37344
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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EDPQLLVRVRGGQLRGIRLKAPGGPVSAFLGIPFAEPPVGSRRFMPPEPKRPWSGVLDATTFQNVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPASPTPVLIWIYGGGFYSGAASLDVYDGRFLAQVEGAVLVSMNYRVGTFGFLALPGSREAPGNVGLLDQRLALQWVQENIAAFGGDPMSVTLFGESAGAASVGMHILSLPSRSLFHRAVLQSGTPNGPWATVSAGEARRRATLLARLVGCPPGGAGGNDTELIACLRTRPAQDLVDHEWHVLPQESIFRFSFVPVVDGDFLSDTPEALINTGDFQD...
1MAA_2_k12
0
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s17
P95867
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OCCN1CCN(CCS(O)(O)O)CC1
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7MPD_1_k12
0
-3.6
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174
P08246
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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IVGGRRARPHAWPFMVSLQLRGGHFCGATLIAPNFVMSAAHCVANVNVRAVRVVLGAHNLSRREPTRQVFAVQRIFENGYDPVNLLNDIVILQLNGSATINANVQVAQLPAQGRRLGNGVQCLAMGWGLLGRNRGIASVLQELNVTVVTSLCRRSNVCTLVRGRQAGVCFGDSGSPLVCNGLIHGIASFVRGGCASGLYPDAFAPVAQFVNWIDSIIQ
6SMA_3_k12
0
-2.4
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447053
O91745
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C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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4GZX_5_k12
0
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s555
D0WGK0
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4KQW_1_k12
1
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162952739
P00396
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CCCCCCCCC=CCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
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3ASN_3_k12
2
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[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6ZXI_2_k12
0
-2.5
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753
Q9HKI3
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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MKIFLDTANIDEIRTGVNWGIVDGVTTNPTLISKEAVNGKKYGDIIREILKIVDGPVSVEVVSTKYEGMVEEARKIHGLGDNAVVAIPMTEDGLRAIKTLSSEHINTNCTLVFNPIQALLAAKAGVTYVSPFVGRLDDIGEDGMQIIDMIRTIFNNYIIKTQILVASIRNPIHVLRSAVIGADVVTVPFNVLKSLMKHPKTDEGLAKFLEDWKKVSPDGKLIL
3S1W_1_k12
0
-4.2
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174
P35747
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3V08_2_k12
0
-3
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s17
P25373
[NH0][Branch1][=C][CH2][CH2][S@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H][CH2][CH2][NH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][Ring2][Ring1][Ring1]
OCCN1CCN(CCS(O)(O)O)CC1
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AWCWASYLEEEKAVAVPAKLFKEHQSFPYNKNGFKVGMKLEGVDPEHQSVYCVLTVAEVCGYRIKLHFDGYSDCYDFWVNADALDIHPVGWCEKTGHKLHPPKGYKEEEFNWQTYLKTCKAQAAPKSLFENQNITVIPSGFRVGMKLEAVDKKNPSFICVATVTDMVDNRFLVHFDNWDESYDYWCEASSPHIHPVGWCKEHRRTLITPPGYVKHFSWDKYLEETNSLPAPARAFKVKPPHGFQKKMKLEVVDKRNPMFIRVATVADTDDHRVKVHFDGWNNCYDYWIDADSPDIHPVGWCSKTGHPLQPPLS
3UT1_1_k12
0
-4.1
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174
Q9UKK9
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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KQYIISEELISEGKWVKLEKTTYMDPTGKTRTWESVKRTTRKEQTADGVAVIPVLQRTLHYECIVLVKQFRPPMGGYCIEFPAGLIDDGETPEAAALRELEEETGYKGDIAECSPAVCMDPGLSNCTIHIVTVTINGDDAENARPKPKPGDGEFVEVISLPKNDLLQRLDALVAEEHLTVDARVYSYALALKHA
5QJ9_2_k12
0
-2.8
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s300
Q48485
[P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Ring2][C][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][CH2][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=C1C=CN([C@@H]2O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)C[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)C(O)N1
FdDaYeLeIeVeGaAqGaFlAlGrSlVlLlAlElRlLcAvSvSvGpQdRfVyLeIyVeDyRqRaPfHaIhGrGpNqAqYdDwCdYqDdDpAqGrVdLiIdHrPqYnGdPdHaIwFdHfTaNqSdKpDvVlFvEvYvLlSvRvFqTfEdWwRdPfYaQqHaRfVeLfAeScVfDpGnQdLtLaPfIpPvIaNeLpDrTrVvNcRvLvYpGvLhNdLdTaSlFvQcVvEqEvFvFqAvSvVaAaEdKdVdEdQdVaRfTfSlEvDrVvVpVsSrKgVrGhRdDvLcYcNvKgFpFpRqGqYlTcRcKlQaWaGvLdDgPrSr...
FDYLIVGAGFAGSVLAERLASSGQRVLIVDRRPHIGGNAYDCYDDAGVLIHPYGPHIFHTNSKDVFEYLSRFTEWRPYQHRVLASVDGQLLPIPINLDTVNRLYGLNLTSFQVEEFFASVAEKVEQVRTSEDVVVSKVGRDLYNKFFRGYTRKQWGLDPSELDASVTARVPTRTNRDNRYFADTYQAMPLHGYTRMFQNMLSSPNIKVMLNTDYREIADFIPFQHMIYTGPVDAFFDFCYGKLPYRSLEFRHETHDTEQLLPTGTVNYPNDYAYTRVSEFKHITGQRHHQTSVVYEYPRAEGDPYYPVPRPENAELYKKY...
3MJ4_5_k12
1
-9.5
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91827302
Q9SQL2
[CH2][Branch2][Ring1][Ring2][C@@H1][Branch1][#Branch2][CH2][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH3][OH0][CH0][=Branch1][C][=OH0][CH2][CH3][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][C@H1][Branch1][Ring2][CH2][OH0][H][OH0][H]
CCCC(=O)OC[C@H](CO[P@](=O)(O)OC[C@@H](O)CO)OC(=O)CC
VdAfEdPlDpRdPaLaWpFdPnGvSdThPaPdPpWvLlDrGrSlLaPfGqDrFrGrFdDdPvLvGcLqGvSvDdPpEvSsLvRlWvNvVvQvAvElLlVvHlSlRvWvAlMvLvGcAvAcGlIlFvIlPcEvFcLcTvKpLvGnIdLpLsTvPdSrWpYvTcApGqEpQdEdYpFdTdDhTnTvTvLvFvIvVvEvLcVvFvIvGvWcAvEvGcRpRlWvAvDcIsLvNhPqGdCdVlNcTaDdPvIvFdPnNpNqKrLaTqGdTgDdVrGpYqPrGgGgLcWvFrDqPvLvGpWpGcSdAdSdPpQvKsLnKsEvLvRv...
VAEPDRPLWFPGSTPPPWLDGSLPGDFGFDPLGLGSDPESLRWNVQAELVHSRWAMLGAAGIFIPEFLTKLGILLTPSWYTAGEQEYFTDTTTLFIVELVFIGWAEGRRWADILNPGCVNTDPIFPNNKLTGTDVGYPGGLWFDPLGWGSASPQKLKELRTKEIKNGRLAMLAVMGAWFQHIYTGTGPIDNLFAHLADPGHATIFAAWFASKQSLSYLDGSLPGDYGFDPLGLSDPEGTGGFIEPRWLAYGEVINGRFAMLGAVGAIAPEYLGKVGLIPQETALAWFQTGVIPPAGTYNYWADNYTLFVLEMALMGFAEH...
4Y28_6_k12
0
-4.8
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81462
P12581
[C@][Branch1][N][NH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H]
OCCN(CCO)C(CO)(CO)CO
KdFfPdRwVwKaNfWpEvVvGrSdIiTaYtDfTpLlSqAvQvAfQdQdDdGwPqCdTdPpRvRdCdLpGlSpLdVpFaPtAdPlEpQvLlLlSvQlAlRlDvFqIlNqQvYvYcSvSvIvKvRnShGpShQvAvHsEvQvRvLsQvEvVqEnAvEvVcAvApTfGvTgYdQdLdRdEpSvEsLvVlFvGqAqKlQvAqWlRqNaAePfRlCdVlGqRnIlQcWsGvKfLeQaVeFaDeAaRqDvCdRaSdAvQvEvMvFvTvYvIvClNvHvIlKqYqAqTcNvRlGfNaLgRgSkAyIkTyVfFyPhQfRdCdPpGpRk...
KFPRVKNWEVGSITYDTLSAQAQQDGPCTPRRCLGSLVFPAPEQLLSQARDFINQYYSSIKRSGSQAHEQRLQEVEAEVAATGTYQLRESELVFGAKQAWRNAPRCVGRIQWGKLQVFDARDCRSAQEMFTYICNHIKYATNRGNLRSAITVFPQRCPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQHGWTPGNGRFDVLPLLLQAPDEPPELFLLPPELVLEVPLEHPTLEWFAALGLRWYALPAVSNMLLEIGGLEFPAAPFSGWYMSTQIGTRNLCDPHRYNILEDVAVCMDLDTRTTSSLWKDKA...
8UFS_1_k12
0
-2.9
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0...
67324
P00772
[CH1][=CH1][CH0][Branch1][#Branch2][NH0][Branch1][=Branch1][CH0][=Branch1][C][=OH0][CH3][H][=CH1][CH1][=CH0][Ring1][O][NH0][Branch1][=Branch1][CH0][=Branch1][C][=OH0][CH3][H]
CC(=O)Nc1ccc(NC(C)=O)cc1
DdEvTlWvQvKlLvKlEvAqVlEvAcIlQlNvSvThSdInKpYdNdLlEvEsLlYlQvAsVlEvNvLcCvSvYpKpIpSlAvNvLvYvKvQvLvRlQvIsClElDvHsIlKlAvQvIaHvQvFlRpEpDvSdLdDdSlVvLvFlLlKvKvIvDlRvCvWvQvNsHlCqRsQsMqIvMvIvRcSvIsFnLvFvLsDqRvTvYcVvLvQvNvSdMpLdPdSgIsWnDvMsGsLlEvLsFnRcAvHnIhIcSvDpQpKvVrQvNvKsTnIqDvGsIlLlLvLqIvEvRcEvRvNvGpEdAdIdDdRlSvLsLlRqSsLvLlSv...
DETWQKLKEAVEAIQNSTSIKYNLEELYQAVENLCSYKISANLYKQLRQICEDHIKAQIHQFREDSLDSVLFLKKIDRCWQNHCRQMIMIRSIFLFLDRTYVLQNSMLPSIWDMGLELFRAHIISDQKVQNKTIDGILLLIERERNGEAIDRSLLRSLLSMLSDLQIYQDSFEQRFLEETNRLYAAEGQKLMQEREVPEYLHHVNKRLEEEADRLITYLDQTTQKSLIATVEKQLLGEHLTAILQKGLNNLLDENRIQDLSLLYQLFSRVRGGVQVLLQQWIEYIKAFGSTIVINPEKDKTMRQELDDFKDKVDHIIDIC...
8EI1_1_k12
0
-4
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69867
P9WK17
[CH0][=CH0][Branch1][#Branch1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][NH0][Branch1][C][H][CH1][=CH0][Ring1][#Branch2][CH0][=Branch1][C][=OH0][OH0][H]
O=C(O)c1c[nH]c2ccccc12
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TDRVSVGNLRIARVLYDFVNNEALPGTDIDPDSFWAGVDKVVADLTPQNQALLNARDELQAQIDKWHRRRPIDMDAYRQFLTEIGYLLPEPDDFTITTSGVDAEITTTAGPQLVVPVLNARFALNAANARWGSLYDALYGTDVIPETDGAEKGPTYNKVRGDKVIAYARKFLDDSVPLSSGSFGDATGFTVQDGQLVVALPDKSTGLANPGQFAGYTGAAESPTSVLLINHGLHIEILIDPESQVGTTDRAGVKDVILESAITTIMDFEDSVAAVDAADKVLGYRNWLGLNKGDLAARVLNRDRNYTAPGGGQFTLPGRS...
5CC5_1_k12
2
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8178
P00940
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][CH3]
COCCOCCOCCO
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SLIEIRKRTLIVETTYHENGPAPAQPLKLAASCAVIRNPYAGRYEPDLMPFMAELRSLGTLLATELVDTLGKDNIEVYSKAAIVGVDGEMEHGAVWHEAGGWAMRSVLGEPKAMVPAVKAVATAGYRMMVPVHYIHASYVRSHFNSIEIGIQDAPRPREILFALVMGTGARVHARLGGLTKEAVSVHDGQRMSLIEIRKRTLIVETTYHENGPAPAQPLKLAASCAVIRNPYAGRYEPDLMPFMAELRSLGTLLATELVDTLGKDNIEVYSKAAIVGVDGEMEHGAVWHEAGGWAMRSVLGEPKAMVPAVKAVATAGYRM...
3BYQ_2_k12
0
-3.5
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1045
P17707
[CH2][Branch1][#Branch1][CH2][NH0][Branch1][C][H][H][CH2][CH2][NH0][Branch1][C][H][H]
NCCCCN
SdMwFdVdSdKlRpRdFtIdLdKdTdCdGdTqTdLdLvLvKvAvLpVvPvLvLqKvLcAcRcDvYpSvGnFdDnSdIdQpSkFdFkYdSkRdKkNdFdMpKdPlScHvQhGdYpPcHrRsNdFvQvEsEvIvEvFvLvNvAvIvFdPvNfGkAdAkYdCwMaGdRdMpNvSdDiCiWmYiLmYiTmLgDaFdSdQdPwDwQkTkLkEkIkLkMfSwEqLwDdPlAvVlMlDvQlFfYfMdKdDpGpVaTaAqKvDnVsTcRvEvSlGcIvRaDvLlIpPpGqSwVdIkDdAkTdMrFdNvPgCgGwYiSkMmNwGtMaKh...
SMFVSKRRFILKTCGTTLLLKALVPLLKLARDYSGFDSIQSFFYSRKNFMKPSHQGYPHRNFQEEIEFLNAIFPNGAAYCMGRMNSDCWYLYTLDFSQPDQTLEILMSELDPAVMDQFYMKDGVTAKDVTRESGIRDLIPGSVIDATMFNPCGYSMNGMKSDGTYWTIHITPEPEFSYVSFETNLSQTSYDDLIRKVVEVFKPGKFVTTLFVNQSSKCRKIEGFKRLDCQSAMFNDYNFVFTSFAKAHFFEGTEKLLEVWFSRQQPQGSGDLRTIPRSEWDILLKDVQCSIISVTKTDKQEAYVLSE
3DZ4_2_k12
0
-4.3
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11036532
Q7K4Y6
[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
DdEdRdEaTfWaSpGdKpVvDlFlLlLlSlVlIlGlFqAlVfDaLvAcNlVqWfRpFpPlYlLlCcYlKvNlGfGaGqAlFlLvVvPlYlGvIvMlLlAqVqGaGfIlPlLlFlYlMvElLlAlLlGqQqHqNvRlKfGaAqIlTvCsWcGcRqLqVfPvLlFqKsGlIlGsYvAlVlVqLvIlAlFvYlVlGlFlYfYlNlVlIlIlAlWvSlLvRlFlFlFvAqSlFpTdNlSqLrPqWqTqSdCqNpNdIpWqNhTdPpNlCeRdPrFaEfSdQpGpFgQhSyAsAlSrEsYcFvNqRcYpIvLlEvLlNvRvSdEp...
DERETWSGKVDFLLSVIGFAVDLANVWRFPYLCYKNGGGAFLVPYGIMLAVGGIPLFYMELALGQHNRKGAITCWGRLVPLFKGIGYAVVLIAFYVGFYYNVIIAWSLRFFFASFTNSLPWTSCNNIWNTPNCRPFESQGFQSAASEYFNRYILELNRSEGIHDLGAIKWDMALCLLIVYLICYFSLWKGISTSGKVVWFTALFPYAVLLILLIRGLTLPGSFLGIQYYLTPNFSAIYKAEVWVDAATQVFFSLGPGFGVLLAYASYNKYHNNVYKDALLTSFINSATSFIAGFVIFSVLGYMAHTLGVRIEDVATEGPG...
4XPB_1_k12
1
-7.8
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134158400
P49773
[CH1][=CH0][Branch2][Ring1][=Branch2][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=CH1][CH0][Branch1][#Branch1][CH2][NH0][Branch1][C][H][H][=CH1][CH1][=CH1][Ring1][#Branch2][CH0][=CH0][Branch1][=Branch1][CH1][=CH1][Ring2][Ring1][Ring2][NH0][Branch1][C][H][CH0][Branch1][#Branch2][CH0][Branch1][=Branch1][NH0][Branch...
NCc1cccc(NC(=O)c2cccc3[nH]c(C(N)=O)cc23)c1
IdLaGpGwRfEqAdEdAqHlApRqPqYqMwAkSfVkQdLwNqGlAdHgLaCeGiGwVgLnVaAdEqQfWkViLkSfAfAqHvCsLcEpDpAsAvDpGtKfViQwViLwLgGlAdHfSfLsSpQdPdEdPpSlKtRdLiYfDgVfLpRdAkVaPqHpPpDpSdQdPnDqTaIqDpHsDgLmLiLmLtQgLtSpEdKgArTdLdGdPsAsVhRdPgLaPaWaQdRqVdDlRdDdVdAdPfGfTqLwCwDkVaAkGfWqGfIaVhNdHpAvGgRdRtPdDrSgLmQiHmVdLtLwPtVwLhDdRvAvTlCcNcRdRpTlHeHv...
ILGGREAEAHARPYMASVQLNGAHLCGGVLVAEQWVLSAAHCLEDAADGKVQVLLGAHSLSQPEPSKRLYDVLRAVPHPDSQPDTIDHDLLLLQLSEKATLGPAVRPLPWQRVDRDVAPGTLCDVAGWGIVNHAGRRPDSLQHVLLPVLDRATCNRRTHHDGAITERLMCAESNRRDSCKGDSGGPLVCGGVLEGVVTSGSRVCGNRKKPGIYTRVASYAAWIDSVLA
6FTZ_1_k12
1
-7.7
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679
P25321
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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5N3N_2_k12
0
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753
Q59478
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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2ZAA_3_k12
0
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9899267
P09838
[OH0][CH0][=CH1][CH0][Branch1][Ring1][OH0][H][=CH1][CH1][=CH0][Ring1][Branch2][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH0][Ring2][Ring1][Ring1][Ring1][Branch2]
Oc1ccc2c(c1)Oc1cc(O)ccc1N2
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4LK7_1_k12
2
-5.1
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446069
Q8N6T7
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2P3J_1_k12
0
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s92
P00374
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5HQY_2_k12
1
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8200
P19436
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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2HG1_3_k12
0
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5232593
P03472
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1]
C1=CNCN1
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4QP6_2_k12
0
-2.5
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67215
P60052
[CH1][Branch1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][Branch1][S][CH0][=CH1][CH1][=CH0][Branch1][=Branch1][NH0][Branch1][C][CH3][CH3][CH1][=CH1][Ring1][=Branch2][CH0][=CH1][CH1][=CH0][Branch1][=Branch1][NH0][Branch1][C][CH3][CH3][CH1][=CH1][Ring1][=Branch2]
CN(C)c1ccc(C(c2ccccc2)c2ccc(N(C)C)cc2)cc1
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NLKDKILGVAKELFIKNGYNATTTGEIVKLSESSKGNLYYHFKTKENLFLEILNIEESKWQEQWKSEQIKAKTNREKFYLYNELSLTTEYYYPLQNAIIEFYTEYYKTNSINEKMNKLQNKYIDAYHVIFKEGNLNGEWSINDVNAVSKIAANAVNGIVTFTHEQNINERIKLMNKFSQIFLNGLSKDKILGVAKELFIKNGYNATTTGEIVKLSESSKGNLYYHFKTKENLFLEILNIEESKWQEQWKSEQIKAKTNREKFYLYNELSLTTEYYYPLQNAIIEFYTEYYKTNSINEKMNKLQNKYIDAYHVIFKEGNLN...
3BR0_2_k12
1
-9.2
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s603
P0DOX7
[NH0][Branch1][C][H][CH2][CH0][Branch1][Ring1][OH0][CH3][=CH0][Branch2][Ring1][Branch1][CH0][=CH1][CH0][=CH0][Branch1][Branch1][NH0][Ring1][Branch1][H][CH2][CH2][NH0][Branch1][C][H][CH0][Ring1][=Branch2][=OH0][CH1][=CH0][Ring2][Ring1][Branch1][CH2][OH0][CH0][=CH1][CH1][=CH0][Branch1][C][FH0][CH0][Branch1][C][FH0][=CH1]...
COC1=C(c2cc3c([nH]2)CCNC3=O)C=C(COc2ccc(F)c(F)c2)NC1
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4HGT_1_k12
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753
P0AC12
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7S2K_2_k12
0
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s1017
P42556
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7S45_4_k12
2
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s982
O59791
[NH0][Branch1][C][H][CH1][Branch1][C][CH3][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][S][CH2][NH0][Branch1][C][H][C@H1][Branch1][C][CH3][CH0][=Branch1][C][=OH0][OH0][H][CH0][Branch1][N][CH2][OH0][P@@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][=CH1][Ring2][Ring1][#Branch2]
CC1NC=C(COP(=O)(O)O)C(CN[C@H](C)C(=O)O)=C1O
LdVdLfPaTfYlDvDlVlAvSvAlScEvRqIcKvKvFpAwNdKlTaPdVwLdTwSfSpTvVvNcKvEvFlVqAaEtVeFiFeKlCqEqNcFpQiKvMqGfAfFlKqFlRqGlAlLrNqAvLvSvQpLaNdEpAvQqRqKaAlGaVaLeTeFeSaSqGfNsHvAlQlAsInAlLqSnAnKlIvLvGvIrPaAyKeIyIeMhPaLpDpArPfEvAlKrVvAvAsTsKvGvYsGpGyQhVyIdMyYdDhRqYqKdDdDdRvEvKvMvArKvEvIvScEvRvEsGvLhThIyIdPyPsYaDqHdPnHsVnLlAsGrQlGlTnAs...
LVLPTYDDVASASERIKKFANKTPVLTSSTVNKEFVAEVFFKCENFQKMGAFKFRGALNALSQLNEAQRKAGVLTFSSGNHAQAIALSAKILGIPAKIIMPLDAPEAKVAATKGYGGQVIMYDRYKDDREKMAKEISEREGLTIIPPYDHPHVLAGQGTAAKELFEEVGPLDALFVCLGGGGLLSGSALAARHFAPNCEVYGVEPEAGNDGQQSFRKGSIVHIDTPKTIADGAQTQHLGNYTFSIIKEKVDDILTVSDEELIDCLKFYAARMKIVVEPTGCLSFAAARAMKEKLKNKRIGIIISGGNVDIERYAHFLSQ
2ZR8_1_k12
1
-8.8
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166625056
P94845
[NH0][Branch2][Ring1][=Branch2][NH0][Branch1][C][H][CH0][=CH1][CH0][Branch1][Ring1][OH0][CH3][=CH0][Branch1][Ring1][OH0][CH3][CH0][Branch1][Ring1][OH0][CH3][=CH1][Ring1][N][Branch1][C][H][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][CH3][CH0][Branch1][Ring1][OH0][H][=CH1][Ring1][#Branch2]
COc1ccc(NNc2cc(OC)c(OC)c(OC)c2)cc1O
MdRaEaCeIaSeIeHaVwGaQqAqGsVlQvIlGvNvAlClWvEvLqYvCcLvEvHqGvIaQaPlDlGqQaMrPvSpDdKpTdIaGqGaGdDdDaSlFqNvTnFqFwSgEhThGrArGrKgHtVaPgRnAyVaFyVeDyLaEdPcTvVrIlDvEcVcRcTpGdTsYsRvQnLrFyHdPvElQsLdIyTyGhKhEdDhAqAqNqNfYlAlRcGqHaYfTpIsGvKvEvIcIlDvLsVnLvDvRvInRvKvLsAvDvQvCtTpGhLhQqGaFyLeVyFeHaSeFqGrGgGnTgGrSqGnFnTvSlLnLnMlEvRvLcScVvDv...
MRECISIHVGQAGVQIGNACWELYCLEHGIQPDGQMPSDKTIGGGDDSFNTFFSETGAGKHVPRAVFVDLEPTVIDEVRTGTYRQLFHPEQLITGKEDAANNYARGHYTIGKEIIDLVLDRIRKLADQCTGLQGFLVFHSFGGGTGSGFTSLLMERLSVDYGKKSKLEFSIYPAPQVSTAVVEPYNSILTTHTTLEHSDCAFMVDNEAIYDICRRNLDIERPTYTNLNRLISQIVSSITASLRFDGALNVDLTEFQTNLVPYPRIHFPLATYAPVISAEKAYHEQLSVAEITNACFEPANQMVKCDPRHGKYMACCLLYR...
8QLB_1_k12
1
-8
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445969
P29473
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][=Branch2][C@H1][Branch1][Ring2][CH2][OH0][H][OH0][H][OH0][H]
OC[C@H](O)[C@@H](O)CO
DdIfKaAdEpNfTfDpAfNfFfYwVaCfPdPaPfTdGqApTfVwVdQdFdEdQaPfRdRdCfPdTdRdPdEdGdQfNdYkTfEwGwIwAkVwVkFkKaEfNdIpAfPwYfKkFdKkAkTkMwYkYkKkDwVkTkVkSwQfVwWdFdGdHpRpYdSiQdFtMpGdIiFdEtDaRiAaPaVqPaFpEcEqVvIvDcKpIcNqAnKpGqVkCgRkSqTkAgKwYaVdRdNpNrLdEtTdTmAfFhHaRqDpDdHpEiTdDiMfEhLwKdPwAdNdAdAdTpRpTfSfRtGkWtHkTgTdDdLdKfYdNfPdSdRvVdEdHvRs...
DIKAENTDANFYVCPPPTGATVVQFEQPRRCPTRPEGQNYTEGIAVVFKENIAPYKFKATMYYKDVTVSQVWFGHRYSQFMGIFEDRAPVPFEEVIDKINAKGVCRSTAKYVRNNLETTAFHRDDHETDMELKPANAATRTSRGWHTTDLKYNPSRVEHRYGTTVNCIVEEVDARSVYPYDEFVLATGDFVYMSPFYGYREGSHTEHTSYAADRFKQVDGFYARDLTTKARATAPTTRNLLTTPKFTVAWDWVPKRPSVCTMTKWQEVDEMLRSEYGGSFRFSSDAISTTFTTNLTEYPLSRVDLGDCIGKDARDAMDRI...
3NWF_2_k12
0
-2.9
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4IE9_2_k12
0
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4369116
P29473
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C[C@H](O)[C@H](O)[C@H]1CNC2=C(N1)C(=O)NC(N)N2
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5FVY_5_k12
1
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s483
O70902
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CC1=CS[C@H]([C@](C)(O)C2NNC(NC(=O)Cc3c(F)cccc3F)S2)N1
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4BQR_1_k12
1
-9.1
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174
P81371
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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SMSVKKPKRDDSKDLALCSMILTEMETHEDAWPFLLPVNLKLVPGYKKVIKKPMDFSTIREKLSSGQYPNLETFALDVRLVFDNCETFNEDDSDIGRAGHNMRKYFEKKWTDTFK
5PBV_1_k12
0
-2.8
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s1011
Q32ZE1
[NH0][Branch1][C][H][NH0][Branch1][C][H][CH0][=CH1][CH0][Branch1][#Branch2][NH0][Branch1][=Branch1][CH0][Branch1][C][CH3][=OH0][H][=CH1][CH2][CH0][Ring1][O][=CH1][Ring1][S]
CC(=O)NC1=CCC2=CNNC2=C1
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MLKKKQLTVLDLHPGAGKTRRVLPEIVREAIKKRLRTVILAPTRVVAAEMEEALRGLPVRYMTTAVNVTHSGTEIVDLMCHATFTSRLLQPIRVPNYNLNIMDEAHFTDPSSIAARGYISTRVEMGEAAAIFMTATPPGTRDAFPDSNSPIMDTEVEVPERAWSSGFDWVTDHSGKTVWFVPSVRNGNEIAACLTKAGKRVIQLSRKTFETEFQKTKNQEWDFVITTDISEMGANFKADRVIDSRRCLKPVILDGERVILAGPMPVTHASAAQRRGRIGRNPNKPGDEYMYGGGCAETDEGHAHWLEARMLLDNIYLQDG...
7G9V_1_k12
2
-5.4
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8172
Q4WW81
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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4D52_5_k12
0
-3.9
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s671
O95180
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NS(=O)(=O)c1ccc2c(c1)N[C@H](NO)O2
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6OUK_1_k12
2
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50904881
232796
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CC(=O)N[C@@H]1C[C@H](O)[C@@H](CO)O[C@H]1O
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4XMY_5_k12
2
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753
Q60759
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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MLTNLVAEPFAKLEQDFGGSIGVYAMDTGSGATVSYRAEERFPLCSSFKGFLAAAVLARSQQQAGLLDTPIRYGKNALVPWSPISEKYLTTGMTVAELSAAAVQYSDNAAANLLLKELGGPAGLTAFMRSIGDTTFRLDRWELELNSAIPGDARDTSSPRAVTESLQKLTLGSALAAPQRQQFVDWLKGNTTGNHRIRAAVPADWAVGDKTGTCGVYGTANDYAVVWPTGRAPIVLAVYTRAPNKDDKHSEAVIAAAARLALEGLGVNGQ
6V1J_2_k12
0
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s587
P25792
[C@@][Branch1][Ring2][CH2][OH0][H][Branch1][N][CH1][NH0][Branch1][C][H][CH1][=CH1][CH1][=CH1][Ring1][#Branch1][CH2][CH2][CH2][CH2][Ring1][#C]
OCC1(C2C=CC=CN2)CCCC1
SdGaFdRdKqMdAaFpPdScGvKlVqElGlCqMwVkQwVkTaCqGpThTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVsIlCpTdSpEvDcMqLqNpPpNpYsEvDvLsLcIvRvKdSdNqHvNrFiLwViQgAdGpNnVdQtLfRrVfIpGdHwSdMdQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsThPwKaYeKdFfVdRaIdQdPfGlQaTkFwSkVwLqAfCdYaNnGrSgPgSdGdViYgQmCwAtMqRfPnNlFrTwIiKaGdSdFhLdNrGrSrCfGqStVwGtFwNdIdDdYqDgCyVtShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
5RF0_2_k12
0
-4.7
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8172
O95243
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
KdIqVwLaDqHaAaFlGgQiTwIdLaDpKdKqPkEdRaVeAaTeIeAdWpGfNlHqDlVlAcLlAvLvGlIdVhPhVlGeFySaKfAqNlYfGaVdSpApDpKpGsVdLfPdWlTsEvEvKsIcKvEvLsNvGhKdAyNhLyFdDpDaLnDvGhLdNdFlEvAsIvSlNvSsKqPtDqVeIyLeAaGqYaSaGaIdTdKsEvDrYqDvTsLvSvKvIsAyPtVyAqAyYhKhShKhPhWqQqTdLaWqRlDsMsIlKcIsDsScKsAsLnGvMrEnKvEvGsDvEvLlIvKvNvTlElAvRlIlSvKvElLcEvKvHcPv...
KIVLDHAFGQTILDKKPERVATIAWGNHDVALALGIVPVGFSKANYGVSADKGVLPWTEEKIKELNGKANLFDDLDGLNFEAISNSKPDVILAGYSGITKEDYDTLSKIAPVAAYKSKPWQTLWRDMIKIDSKALGMEKEGDELIKNTEARISKELEKHPEIKGKIKGKKVLFTMINAADTSKFWIYTSKDPRANYLTDLGLVFPESLKEFESEDSFAKEISAEEANKINDADVIITYGDDKTLEALQKDPLLGKINAIKNGAVAVIPDNTPLAASCTPTPLSINYTIEEYLNLLGNACKNAK
4HMQ_1_k12
0
-2.6
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124246
P56419
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CS(=O)(=O)Nc1cc2occ(NC=O)c(=O)c2cc1Oc1ccccc1
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8SPN_2_k12
2
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79025
P09874
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OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
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2OYU_3_k12
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5288834
737582
[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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5N3L_1_k12
0
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s731
O19069
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6XRU_4_k12
1
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176
Q5XIM7
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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2EHU_4_k12
0
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753
A0A5R8T042
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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1WB0_1_k12
0
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s604
P35790
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CC(=O)NC1Nc2cc(F)ccc2S1
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5A4L_1_k12
2
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445184
P28720
[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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5TKF_2_k12
0
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753
P35747
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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IVNGEEAVPGSWPWQVSLQDKTGFHFCGGSLINENWVVTAAHCGVTTSDVVVAGEFDQGSSSEKIQKLKIAKVFKNSKYNSLTINNDITLLKLSTAASFSQTVSAVCLPSASDDFAAGTTCVTTGWGLTRYANTPDRLQQASLPLLSNTNCKKYWGTKIKDAMICAGASGVSSCMGDSGGPLVCKKNGAWTLVGIVSWGSSTCSTSTPGVYARVTALVNWVQQTLAAN
7QIT_1_k12
0
-2.6
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221493
P97438
[CH2][CH2][C@@H1][Branch1][Ring1][OH0][H][CH2][C@H1][CH2][C@@H1][Branch1][Ring1][OH0][H][C@@H1][C@@H1][Branch1][#Branch1][C@@][Ring1][=C][Ring1][Branch2][CH3][CH2][C@H1][Branch1][Ring1][OH0][H][C@@][Branch1][C][CH3][C@H1][Ring1][O][CH2][CH2][C@@H1][Ring1][=Branch1][C@H1][Branch1][C][CH3][CH2][CH2][CH0][=Branch1][C][=OH...
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
HdYaEdEdGdPpGqKgNpIdPpFdSgVpEpNdKvWvRvLvLvAvMvMvTcLcFvFvGvSvGvFvAcAvPvFvFvIvVvRvHvQvLvLvKvKdIdTdAdKdPpAdKpTdPdTqSdPpKvEnQvAvIvGvLvSvVvTvFvLcSvFvLcLvPvAvGvWvVcLvYvHcLvDvNvYpKvKpSd
HYEEGPGKNIPFSVENKWRLLAMMTLFFGSGFAAPFFIVRHQLLKKITAKPAKTPTSPKEQAIGLSVTFLSFLLPAGWVLYHLDNYKKS
7YPY_2_k12
2
-5.7
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s613
P16083
[NH0][Branch1][C][H][CH0][=CH1][CH1][=CH0][Branch1][P][NH0][Branch1][C][H][CH2][CH0][=CH1][CH1][=CH1][NH0][Branch1][C][H][CH2][Ring1][#Branch1][NH0][Branch1][C][H][CH0][Ring1][P][=CH0][Branch2][Ring1][#Branch1][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH0][Branch1][=Branch2][NH0][CH2][CH2][OH0][CH2][CH2][Ring1][=Branch1][C...
C1=CNCC(CNC2=CC=C3NCNC(Nc4ccc(N5CCOCC5)cc4)=C3N2)=C1
CdVfHdHeIdKeRpRvDqIwVdLfKdWaEwLpGaEaGfAdFqGwKtVkFtLfAiEwCgHpNpLlDpKtMaLtVkAiVkKtAwLgDvFpQvRvEqAsEvLvLqTvMpLdQdHdQqHqIaVwRnFwFsGgVwCyTpEpGdRdPgLtLmMtViFtEhYdMaRvHvGfDfLqNlRvFvLlRqScHqGdPqDcAvKvLvLpAdGdGpEpDdVdApPtGhPhLdGaLpGlQlLlLlAvVlAlSlQsVaAlAvGqMlVvYsLcAvGvLvHqFhVfHlRqDdLdAaTsRrNqCwLgVhGhQpGpLrVrViKhIrGyDdFsSdRgDdId...
CVHHIKRRDIVLKWELGEGAFGKVFLAECHNLDKMLVAVKALDFQREAELLTMLQHQHIVRFFGVCTEGRPLLMVFEYMRHGDLNRFLRSHGPDAKLLAGGEDVAPGPLGLGQLLAVASQVAAGMVYLAGLHFVHRDLATRNCLVGQGLVVKIGDFSRDIYSTDYYRVTMLPIRWMPPESILYRKFTTESDVWSFGVVLWEIFTYGKQPWYQLSNTEAIDCITQGRELERPRACPPEVYAIMRGCWQREPQQRHSIKDVHARLQALAQAHHHH
4PMT_2_k12
1
-9.7
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4468930
Q9X721
[N@+1][Branch1][C][CH3][Branch1][Ring2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H]
C[N+](CO)(CO)CO
DdKvFvLlDvDvAvEvKcHqYqLfPvKdTwYwTaFwDfNqGrTqFeIiIeRtAgGgDpKqVdSdEpEvKvIvKlRqLlYvWlAlSlRqElVlKvSfQlFvHcRlVqVlGqNdDdKaAfLpEdVpGdNaAlDnDsVhLaTyMeKyIaFgNaSePlEvEvYlKcFcNcTcNvIrNvGnVdSdTsDpNdGqGwLdYqIdErPrRnGnTyFiYyThYyEaRyTdPcQvQvSdIvFdSgLpEsElLvFsRqHlEvYsTlHlYsLvQcAdRgYqLfVaDpGdLdWpGcQdGdPpFcYnEpKqNcRqLcTvWlFpDsElGlTvAsEq...
DKFLDDAEKHYLPKTYTFDNGTFIIRAGDKVSEEKIKRLYWASREVKSQFHRVVGNDKALEVGNADDVLTMKIFNSPEEYKFNTNINGVSTDNGGLYIEPRGTFYTYERTPQQSIFSLEELFRHEYTHYLQARYLVDGLWGQGPFYEKNRLTWFDEGTAEFFAGSTRTSGVLPRKLILGYLAKDKVDHRYSLKKTLNSGYDDSDWMFYNYGFAVAHYLYEKDMPTFIKMNKAILNTDVKSYDEIIKKLSDDANKNTEYQNHIQELVDKYQGAGIPLVSDDYLKDHGYKKASEVYSEISKAASLTNTSVTAEKSQYFNTFT...
7ZBV_2_k12
0
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5POI_1_k12
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174
Q9Y2J2
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5RZZ_1_k12
0
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679
P00523
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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7AH3_4_k12
0
-1.9
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71385008
O75936
[CH2][CH2][N@@+1][Branch1][C][CH3][Branch1][C][CH3][CH2][CH2][C@H1][Ring1][Branch2][CH0][=Branch1][C][=OH0][OH0][H]
C[N+]1(C)CCC(C(=O)O)CC1
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4CWD_2_k12
2
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P29317
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O18598
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444205
A7LXT7
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KTTLFCASDAKAYEKEVHNVWATHACVPTDPNPQEMVLANVTENFNMWKNDMVEQMHEDIISLWDESLKPCVKLTGGSAITQACPKVSFDPIPLHYCAPAGFAILKCNNKTFNGTGPCRNVSTVQCTHGIKPVVSTQLLLNGSLAEEEIIIRSENLTNNAKTIIVHLNESVNIVCTRPNNIRQAHCNINESKWNNTLQKVGEELAKHFPSKTIKFEPSSGGDLEITTHSFNCRGEFFYCNTSDLFNGTYRNGTYNHTGRSSNGTITLQCKIKQIINMWQEVGRAIYAPPIEGEITCNSNITGLLLLRDDTETFRPGGGDM...
5F4R_2_k12
0
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284
P16113
[CH1][=Branch1][C][=OH0][OH0][H]
O=CO
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7AV6_1_k12
0
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174
P54829
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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2CJZ_2_k12
0
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