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
64960
P02945
[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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2X6W_3_k12
2
-5.6
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s404
P0A962
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NC1NC(=O)C2=C(N1)N([C@H]1C[C@H](O)[C@H](CO[P@@](=O)(O)OP(=O)(O)O)O1)CN2
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TVDGLATAVRGGDRAALPRAITLVESTRPDHREQAQQLLLRLLPDSGNAHRVGITGVPGVGKSTAIEALGMHLIERGHRVAVLAVDMARLAVHPNAYIRTLGGVTRATRETVVLLEAAGFDVILIETVGVGQSEVAVANMVDTFVLLTLARTGDQLQGIKKGVLELADIVVVNKADGEHHKEARLAARELSAAIRLIYPREALWRPPVLTMSAVEGRGLAELWDTVERHRQVLTGAGEFDARRRDQQVDWTWQLVRDAVLDRVWSNPTVRKVRSELERRVRAGELTPALAAQQILEIANLTD
4GT1_1_k12
1
-8.2
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753
P00918
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4FT5_1_k12
0
-3.5
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s987
P28822
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CC1=CNC2=C(N1)C(=O)NC(N)N2
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3TYE_1_k12
2
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17472
O94923
[OH0][Branch1][O][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCOCCOCCO
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6I02_5_k12
0
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s589
Q8JUX6
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C1=CC(C2NC=CN2)=CCN1
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7H9D_2_k12
2
-5.1
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8117
P29563
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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FNLISEKCDILSILRDHPENRIYRRKIEELSKRFTAIRKTKGDRNCFYRALGYSYLESLLGKSREIFKFKERVLQTPNDLLAAGFEEHKFRNFFNAFYSVVELVEKDGSVSSLLKVFNDQSASDHIVQFLRLLTSAFIRNRADFFRHFIDEEMDIKDFCTHEVEPMATECDHIQITALSQALSIALQVEYVDEMDTALNHHVFPEAATPSVYLLYKTSHYNILYA
5QIR_3_k12
0
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s171
P19549
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NC1=C2NCN([C@@H]3O[C@@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]3O)C2NCN1
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MVLYFIGLGLYDERDITVKGLEIAKKCDYVFAEFYTSLMAGTTLGRIQKLIGKEIRVLSREDVELNFENIVLPLAKENDVAFLTPGDPMVATTHAELRIRAKRAGVESYVIHAPSIYSAVGITGLHIYKFGKSATVAYPEGNWFPTSYYDVIKENAERGLHTLLFLDIKAEKRMYMTANEAMELLLKVEDMKKGGVFTDDTLVVVLARAGSLNPTIRAGYVKDLIREDFGDPPHILIVPGKLHIVEAEYLVEIAGAPREILRVNV
2P5C_2_k12
1
-9.2
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s841
P9WKE1
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O=C(CCc1cccc(NS(O)(O)O)c1)NCc1cccc(NS(O)(O)O)c1
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EMEKEFEQIDKSGSWAAIYQDIRHEASDFPCRVAKLPKNKNRNRYRDVSPFDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTCGHFWEMVWEQKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIKSYYTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVRESGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVLLEMRKFRMGLIQTADQLRFSYLAVIEGAKFIMGDSSVQDQWKELSHED
2F70_1_k12
1
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174
P15374
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6QML_1_k12
0
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8172
C3LNA0
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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5ZJP_2_k12
0
-3.7
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s255
P00746
[CH3][NH0][CH0][=CH1][CH0][=N+1][Branch1][C][H][CH0][=Branch2][Branch1][#Branch2][=CH1][CH0][=CH0][Branch1][=Branch2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH0][Branch1][C][CH3][=CH0][Branch1][Branch1][NH0][Ring1][N][H][CH1][=CH0][N+1][Branch1][C][H][=CH0][Branch1][S][CH1][=CH0][Ring2][Ring1][N][CH0][Branch1][Ring1...
C=CC1=C(C)c2cc3c(C=C)c(C)c(cc4[nH+]c(cc5[nH]c(cc1[nH+]2)c(C)c5CCC(=O)O)C(CCC(=O)O)=C4C)n3C
EdLkVaMwTaQkTdPdKqFeMaSaTdSaVaGqDaRkVdSkIiTkCiKfAiSpQwNfVqGfTqAqVkAwWkYwQwQdKaPpGpQdSdPtKhLtLaIaYgSsAqSfNrRgYdTpGpVhPdDpRqFwTgGwSdGdSgGtTgDmFiTmLiTmIgSgNrMdQdSpEvDrLqAtDkYmFkCmQwQgYdSsSdYpPpLiTdFiGyGnGiTyKgVyEhIhKdRdTdVfAdAfPwSdVkFdIkFdPwPqSdDpEvQcLlKvSvGfTkAgSkViVkCmLkLgNpNfFgYpPdRpEdAkKdVkQwWkKaVfDvNnArLtQdSdGpNqSkQd...
ELVMTQTPKFMSTSVGDRVSITCKASQNVGTAVAWYQQKPGQSPKLLIYSASNRYTGVPDRFTGSGSGTDFTLTISNMQSEDLADYFCQQYSSYPLTFGGGTKVEIKRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNRGEQVQLLESGAELVKPGASVKLSCKASGYTFTSYWMHWVKQRPGRGLEWIGRIDPNSGGTKYNEKFKSKATLTVDKPSSTAYMQLSSLTSEDSAVYYCTRRDSDYWGAG...
1N7M_1_k12
1
-10.8
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753
P45452
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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YNVFPRTLKWSKMNLTYRIVNYTPDMTHSEVEKAFKKAFKVWSDVTPLNFTRLHDGIADIMISFGIKEHGDFYPFDGPSGLLAHAFPPGPNYGGDAHFDDDETWTSSSKGYNLFLVAAHEFGHSLGLDHSKDPGALMFPIYTYTGKSHFMLPDDDVQGIQSLYGPGDEDP
4L19_3_k12
0
-3.2
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176
A0R518
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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MKVIFLKDVKGKGKKGEIKNVADGYANNFLFKQALAIEATPANLKALEAQKQ
2HVF_1_k12
0
-2.9
[0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
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[0,0,0,0,0,0,0,0,0,1,1,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,1,1,1,1,1,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
90655273
P00581
[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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MIVSDIEANALLESVTKFHCGVIYDYSTAEYVSYRPSDFGAYLDALEAEVARGGLIVFHNGHKYDVPALTKLAKLQLNREFHLPRENCIDTLVLSRLIHSNLKDTDMGLLRSGKLPGALEAWGYRLGEMKGEYKDDFKRMLEEQGEEYVDGMEWWNFNEEMMDYNVQDVVVTKALLEKLLSDKHYFPPEIDFTDVGYTTFWSESLEAVDIEHRAAWLLAKQERNGFPFDTKAIEELYVELAARRSELLRKLTETFGSWYQPKGGTEMFCHPRTGKPLPKYPRIKTPKVGGIFKKPKNKAQREGREPCELDTREYVAGAPY...
1T8E_2_k12
0
-3.3
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s511
O60885
[CH3][CH0][=CH0][Branch1][C][CH3][CH0][=CH0][Branch1][Ring2][SH0][Ring1][=Branch1][NH0][C@H1][Branch1][=N][NH0][Branch1][C][H][NH0][Branch1][C][H][CH1][Ring1][#Branch1][CH3][C@H1][Branch2][Ring1][=Branch1][CH2][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH2][CH1][NH0][Branch1][C][H][CH1][=CH1][CH1][=CH1][Ring1][#Branc...
Cc1sc2c(c1C)[C@@H](c1ccc(Cl)cc1)N[C@@H](CC(=O)NCC1C=CC=CN1)[C@H]1NNC(C)N21
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7RN2_1_k12
1
-9.6
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9996708
P9WPA7
[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]1O[C@H](O)[C@@H](O)[C@@H]1O
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RRARRIPHTAESVAFPLGGIGTGNVSLGARGELRDWEFENLPDKGRLNPRSFFAIHAAPQGGPSATRVLEARSSGRHDRDAGYGFDELAGLPRLDSAGLHGEYPVVDIDFTDATLPVTVSLHAFTPLVPLDADASGIPAAVLRYRVVNPGDAPVTVTVVGSMSHTAGRGAPGPDAPWGMRGTQSVRWRESDGIRGLDFDIDLDHDDPGYGTMSLTTTDSSTTVKPQWVTSYWPDGARLFWNDLADDGLLAPEARLTLEDKPRGLFAERDADPDAPALTEEQMLAKLPRVRTGSLGIVHTLAPGEERDFEFVLAWSFPNRR...
8IC7_2_k12
0
-3.7
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118913699
O60341
[CH1][=CH1][CH1][=CH0][Branch2][Ring1][=Branch2][NH0][Branch2][Ring1][Ring2][CH0][=Branch1][C][=OH0][CH0][=CH1][CH0][=CH0][Branch1][=Branch1][CH1][=CH1][SH0][Ring1][Branch1][NH0][Ring1][Branch2][CH3][H][CH0][Branch2][Ring1][=Branch2][CH2][OH0][CH0][=CH1][CH1][=CH0][Branch1][=N][OH0][C@@H1][CH2][CH2][NH0][Branch1][C][CH...
CN1CCC(Oc2ccc(OCc3ccccc3NC(=O)c3cc4sccc4n3C)cc2)CC1
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PSGVEGAAFQSRLPHDRMTSQEAACFPDIISGPQQTQKVFLFIRNRTLQLWLDNPKIQLTFEATLQQLEAPYNSDTVLVHRVHSYLERHGLINFGIYKRIKPLPTKKTGKVIIIGSGVSGLAAARQLQSFGMDVTLLEARDRVGGRVATFRKGNYVADLGAMVVTGLGGNPMAVVSKQVNMELAKIKQKCPLYEANGQAVPKEKDEMVEQEFNRLLEATSYLSHQLDFNVLNNKPVSLGQALEVVIQLQEKHVKDEQIEHWKKIVKTQEELKELLNKMVNLKEKIKELHQQYKEASEVKPPRDITAEFLVKSKHRDLTAL...
5LGT_1_k12
1
-10.1
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174
P9WFF7
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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ESKRLDNAALAAGISPNYINAHGKPQSISAETKRRLLDAMHTPVPNVMVYTSGKKMPMVVEGSGEYSWLLTTEEGTQYKGHVTGGKAFNLPTKLPEGYHTLTLTQDDQRAHCRVIVAPKRCYEPQALLNKQKLWGACVQLYTLRSEKNWGIGDFGDLKAMLVDVAKRGGSFIGLNPIHALYPANPESASPYSPSSRRWLNVIYIDVNAVEDFHLSEEAQAWWQLPTTQQTLQQARDADWVDYSTVTALKMTALRMAWKGFAQRDDEQMAAFRQFVAEQGDSLFWQAAFDALHAQQVKEDEMRWGWPAWPEMYQNVDSPEV...
4S3R_2_k12
0
-3
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s94
P0DTC1
[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][=C...
NC(=O)C1=CC=CN([C@@H]2O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](N4CNC5=C(N)NCNC54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C1
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SKIGINGFGRIGRLVLRAALSCGAQVVAVNDPFIALEYMVYMFKYDSTHGVFKGEVKMEDGALVVDGKKITVFNEMKPENIPWSKAGAEYIVESTGVFTTIEKASAHFKGGAKKVVISAPSADAPMFVCGVNLEKYSKDMTVVSNASCTTNCLAPVAKVLHENFEIVEGLMTTVHAVTATQKTVDGPSAKDWRGGRGAAQNIIPSSTGAAKAVGKVIPELDGKLTGMAFRVPTPDVSVVDLTVRLGKECSYDDIKAAMKTASEGPLQGFLGYTEDDVVSSDFIGDNRSSIFDAKAGIQLSKTFVKVVSWYDNEFGYSQRV...
1GPD_2_k12
1
-9.1
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s617
P23550
[C@@H1][Branch2][Ring1][=Branch2][NH0][CH0][=Branch1][C][=OH0][CH2][C@@H1][Branch1][N][CH0][=CH1][CH1][=CH1][CH0][Branch1][C][ClH0][=CH1][Ring1][#Branch1][CH2][CH2][Ring1][=C][CH2][CH1][=CH1][CH2][CH2][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=CH1][CH0][Branch1][O][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][OH...
COC(=O)Nc1ccc2c(c1)NC(=O)CCC=CC[C@@H](N1CC[C@H](c3cccc(Cl)c3)CC1=O)[C@@H]1NC=C2N1
IdVaGqGwTdAfSdVdRqGlEpWqPqWqQkVkTfLkHwTfTpSpPpThQtRdHtLqCeGiGwSgIdIaGfNfQqWkItLkTfAfAqHvCsFcYvGvVpEpSdPlKqIrLiRwViYdStGlIaLfNfQpSvEvIdKdEpDpTdSdFtFwGgVfQpEdIkIaIqHpDpQpYdKdMaAlElSvGaYsDgImAiLmLtKgLtEpTdTtVdGdYdGdDsSnQhRdPgIaCaLaPdSdKlGvDcRvNpVdIaYfTdDwCkWkVqTkGfWqGaYaRnKfLqRdDgKdIgQhNgTgLiQtKiAdKtIwPhLwVdTdNqEvElCqQcKv...
IVGGTASVRGEWPWQVTLHTTSPTQRHLCGGSIIGNQWILTAAHCFYGVESPKILRVYSGILNQSEIKEDTSFFGVQEIIIHDQYKMAESGYDIALLKLETTVGYGDSQRPICLPSKGDRNVIYTDCWVTGWGYRKLRDKIQNTLQKAKIPLVTNEECQKRYRGHKITHKMICAGYREGGKDACKGDSGGPLSCKHNEVWHLVGITSWGEGCAQRERPGVYTNVVEYVDWILEKTQAV
5QQP_2_k12
1
-13.1
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679
P08684
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
SdGaFdRdKqMdAaFpPdScGpKlVqElGlCfMwVkQwVkTaCaGdThTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVnIlCdTdSpEvDqMqLaNpPhNpYsEvDvLsLpIvRvKdSdNqHvNsFiLfViQdAdGpNpVdQtLwRrVfIpGdHwSdMdQqNaCrViLiKiLtKgVtDpTgAtNrPpKsTnPwKaYeKaFfVdRaIdQdPfGlQdTkFwSkVwLqAfCdYaNnGsShPgSdGdViYgQmCwAtMcRfPpNlFrTwIiKqGdSdFhLdNpSnSrCfGnStVwGtFwNdIdDdYpDgCyVtShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNSSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGSGFRKMAFPSGKVEGCMV...
8DZ9_1_k12
0
-2.7
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447053
P84751
[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
HdLaIeIdNeVaTeRfSfDqSaPkQdTkIdTkFfDfAcCvLvVfIfPvCqGdDaLpQvSsQlRqQvLlAlApAwEkKkYwLkCfPfSdEpAdDdApSpTcLfFpSpFdPcFaCcHvTdWqEqYrVtVqWaTiTqQdRpQdDgWdVdPhSdQpDvFdPvLcAnVvLcKnPvYqIwHhFkThKwGdIaAdPdPsNpCdRdYpNrQgCrNtPmViQmIiSiIgTgIhPgTvLpQdDaSdSvPvTgLpNfRgFkYmGkMmGwAtDdVdRpGpKpDiPtIiGgFmFyEtLhHhLySdTdSdPqSdLpIpSrPpRpLpSdGpAdYd...
HLIINVTRSDSPQTITFDACLVIPCGDLQSQRQLAAAEKYLCPSEADASTLFSFPFCHTWEYVVWTTQRQDWVPSQDFPLAVLKPYIHFTKGIAPPNCRYNQCNPVQISITIPTLQDSSPTLNRFYGMGADVRGKDPIGFFELHLSTSPSLISPRLSGAYPYD
6W5Y_4_k12
0
-3.3
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753
P32582
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3C5I_1_k12
0
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15906
P00760
[SH0][Branch1][Branch1][CH2][CH2][OH0][H][SH0][CH2][CH2][OH0][H]
OCCSSCCO
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250L_1_k12
0
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18609349
Q6P6V7
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CC(=O)N[C@H]1CO[C@H](CO)[C@H](O)[C@@H]1O
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5KDU_1_k12
2
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443810
Q49117
[CH3][C@][Branch1][Ring1][OH0][H][CH2][CH0][=Branch1][C][=OH0][CH0][=CH0][CH0][=Branch1][C][=OH0][CH0][=CH0][Branch1][O][CH0][Branch1][Ring1][OH0][H][=CH1][CH1][=CH1][Ring1][Branch2][CH0][=Branch1][C][=OH0][CH0][Ring1][=C][=CH0][Branch1][Ring1][OH0][H][CH1][=CH0][Ring2][Ring1][Ring2][CH2][Ring2][Ring1][O]
C[C@]1(O)CC(=O)c2c(cc(O)c3c2C(=O)c2cccc(O)c2C3=O)C1
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GKLTGKTALVTGSSRGIGRATAIRLAREGALVAVHCSRNREAADETVATIEKEGGRAFSVLAELGVPGDVHELFLALERGLKERTDATTLDILVNNAGVMGGVAPEEVTPELFDRLVAVNAKAPFFIVQRALTLIPDGGRIINISSGLTRFANPQEVAYAMTKGAMDQLTLHFAKHLGSRNITVNSVGPGITNNGTPVFDNPEAVAQMAGYSVFNRVGEVTDVADVVAFLAGDDARWITGSYLDASGGTLLG
4OSP_2_k12
1
-9.9
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753
A7LXU3
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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HHAADYVLYKDATKPVEDRVADLLGRMTLAEKIGQMTQIERLVATPDVLRDNFIGSLLSGGGSVPRKGATAKEWQDMVDGFQKACMSTRLGIPMIYGIDAVHGQNNVYGATIFPHNVGLGATRDPYLVKRIGEATALEVRATGIQYAFAPCIAVCRDPRWGRCYESYSEDRRIVQSMTELIPGLQGDVPKDFTSGMPFVAGKNKVAACAKHFVGDGGTVDGINENNTIINREGLMNIHMPAYKNAMDKGVSTVMISYSSWNGVKMHANQDLVTGYLKDTLKFKGFVISDAEGIDRITTPAGSDYSYSVKASILAGLDMIM...
6JG6_2_k12
0
-2.8
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5288845
P02699
[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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3GZB_1_k12
0
-4.3
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72099
P05979
[CH0][Branch1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][=CH1][CH1][=CH0][Branch1][O][C@H1][Branch1][C][CH3][CH0][=Branch1][C][=OH0][OH0][H][CH1][=CH0][Ring2][Ring1][C][FH0]
C[C@H](C(=O)O)c1ccc(-c2ccccc2)c(F)c1
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APVNPCCYYPCQHQGICVRFGLDRYQCDCTRTGYSGPNCTIPEIWTWLRTTLRPSPSFIHFLLTHGRWLWDFVNATFIRDTLMRLVLTVRSNLIPSPPTYNIAHDYISWESFSNVSYYTRILPSVPRDCPTPMGTKGKKQLPDAEFLSRRFLLRRKFIPDPQGTNLMFAFFAQHFTHQFFKTSGKMGPGFTKALGHGVDLGHIYGDNLERQYQLRLFKDGKLKYQMLNGEVYPPSVEEAPVLMHYPRGIPPQSQMAVGQEVFGLLPGLMLYATIWLREHNRVCDLLKAEHPTWGDEQLFQTARLILIGETIKIVIEEYVQ...
1CQE_3_k12
1
-8.7
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7618
P68136
[NH0][Branch1][Branch1][CH2][CH2][OH0][H][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCN(CCO)CCO
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TTALVCDNGSGLVKAGFAGDDAPRAVFPSIVGRPRKDSYVGDEAQSKRGILTLKYPIEHGIITNWDDMEKIWHHTFYNELRVAPEEHPTLLTEAPLNPKANREKMTQIMFETFNVPAMYVAIQAVLSLYASGRTTGIVLDSGDGVTHNVPIYEGYALPHAIMRLDLAGRDLTDYLMKILTERGYSFVTTAEREIVRDIKEKLCYVALDFENEMATAASSSSLEKSYELPDGQVITIGNERFRCPETLFQPSFIGMESAGIHETTYNSIMKCDIDIRKDLYANNVMSGGTTMYPGIADRMQKEITALAPSTMKIKIIAPPE...
2HMP_2_k12
0
-3.4
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174
P0C6Y8
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6HB5_1_k12
0
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444205
O60885
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4FQM_1_k12
0
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887
Q6F059
[CH3][OH0][H]
CO
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2XEN_1_k12
0
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64960
O80992
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O
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6G1G_1_k12
0
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289
Q95460
[CH1][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][CH0][Branch1][Ring1][OH0][H][=CH1][Ring1][#Branch2]
Oc1ccccc1O
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6S2H_4_k12
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753
P18031
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3PEC_1_k12
0
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6JLK_1_k12
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753
Q47PU3
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7QHL_3_k12
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8117
P18858
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
NdDqPlSqGpYqNdPlAlKdNpNpYqHfPlVaEpDrAaCpWdKaPaGqQdKfVaPfYvLsAvVlAvRnTlFlEvKvIlElEvVdSqAdRlLvRsMnVlEsTsLlSlNsLpLlRlSnVcVqAqLgSpPlPvDcLnLvPlVsLlYcLlSvLqNlHhLlGfPaPqQqQvGpLqAdLlGpVfGaDpGvVlLlLlKvAlVlAcQqAqTqGvRhQdLsEvSvVlRvAvEvAcAqEqKqGqDaVnGlLvVsAlEqNpSgRhSgTpQpRaLdMpLdPaPdPdPtLhTgAsSvGnVlFsSvKlFsRsDvIsArRpLqTdGdSpApSsTs...
NDPSGYNPAKNNYHPVEDACWKPGQKVPYLAVARTFEKIEEVSARLRMVETLSNLLRSVVALSPPDLLPVLYLSLNHLGPPQQGLALGVGDGVLLKAVAQATGRQLESVRAEAAEKGDVGLVAENSRSTQRLMLPPPPLTASGVFSKFRDIARLTGSASTAKKIDIIKGLFVACRHSEARFIARSLSGRLRLGLAEQSVLAALSQAVSLTPPGQEFPPAMVDAGKGKTAEARKTWLEEQGMILKQTFCEVPDLDRIIPVLLEHGLERLPEHCKLSPGIPLKPMLAHPTRGISEVLKRFEEAAFTCEYKYDGQRAQIHALE...
6P0D_1_k12
0
-2.9
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s163
Q50LF0
[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...
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
DdLdLdPdEdHdPdEpFdLqWfAdNaPdEaPdKdKqSeYfDqAeIeIeVeGaGqGaGlHqGsLlAlTqAlYlFlLlAcKvNpHpGvIrTqNrVyAeVyLeEaKqGaWdLhAnGpGaNcMlAqRpNaTlTfIwIaRfSqNqYfLaWdDlElSsAnGlIqYlEvKvSlLlKvLvWvEvQcLlPcEvDvLlEvYfDpFqLpFdSdQqRlGkVeLwNeLwAdHqTdLpGvDsVvRvEvSqVvRnRsVqEvAsNqKvLvNnGvVfDhAkEdWkLfDaPlSvQvVvKcEvAsCwPvIqIfNdTqSdDpDpIdRpYgPhVtMgGtAt...
DLLPEHPEFLWANPEPKKSYDAIIVGGGGHGLATAYFLAKNHGITNVAVLEKGWLAGGNMARNTTIIRSNYLWDESAGIYEKSLKLWEQLPEDLEYDFLFSQRGVLNLAHTLGDVRESVRRVEANKLNGVDAEWLDPSQVKEACPIINTSDDIRYPVMGATWQPRAGIAKHDHVAWAFARKANEMGVDIIQNCEVTGFIKDGEKVTGVKTTRGTIHAGKVALAGAGHSSVLAEMAGFELPIQSHPLQALVSELFEPVHPTVVMSNHIHVYVSQAHKGELVMGAGIDSYNGYGQRGAFHVIQEQMAAAVELFPIFARAHVL...
2GAG_5_k12
1
-14.4
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5232593
P54635
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1]
C1=CNCN1
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SKPFTLPILTLGELTNSRFPLPIDVLYTNPNESAIVQCQNGRCTLDGELQGTTQLLPTGICAFRGKVTQQVQDEHRGTHWNMTVTNLNGTPFDPTEDVPAPLGTPDFSGQIYGVISQRNTNTNLPANRAHEAVIATYSPKFTPKLGNIQFSTWETQDVSSGQPTKFTPVGLASVDANSHFDQWTLPSYSGALTLNMNLAPSVAPVFPGECLLFFRSFIPLKGGYGNPAIDCLMPQEWVQHLYQESAPSLSDVALVRYVNPETGRTLFEAKLHRNGFLTVARNSAGPVVAPTNGYFRFDSWVNQFYTLAPM
3Q38_2_k12
0
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s51
P50172
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NC(=O)C1=CC=CN([C@@H]2O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](N4CNC5=C(N)NCNC54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C1
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EFRPEMLQGKKVIVTGASKGIGREMAYHLSKMGAHVVLTARSEEGLQKVVSRCLELGAASAHYIAGTMEDMTFAEQFIVKAGKLMGGLDMLILNHITQTSLSLFHDDIHSVRRVMEVNFLSYVVMSTAALPMLKQSNGSIAVISSLAGKVTYPMVAPYSASKFALDGFFSTIRTELYITKVNVSITLCVLGLIDTETAMKAVSGIVNAQASPKEECALEIIKGTALRKSEVYYDKSPLTPILLGNPGRKIMEFFSLRYYNKDMF
3GMD_2_k12
1
-11.3
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174
P84751
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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EVKLVESGGGLVKPGGSLKLSCAASGFIFSNYAMSWVRQTPEKRLEWVATISGGGRNIYSLDSVKGRFTFFRDNARNTLYLQMSSLRSEDTAMYFCSRENYGSSFTYWGQGTLVTVSSAKTTPPSVYPLAPGSAAQTNSMVTLGCLVKGYFPEPVTVTWNSGSLSSGVHTFPAVLQSDLYTLSSSVTVPSSTWPSETVTCNVAHPASSTKVDKKIVPRDVLMTQTPLSLPVGLGDQASISCRSSQSIVHSNGNTYLEWYLQKPGQSPKLLIYKVSNRFSGVPDRFSGSGSGTDFTLKISRVEAEDLGVYYCFQGSHAPYT...
4P3C_1_k12
0
-2.9
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753
Q9R6X3
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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YHVDLTNCDREPIHIPGYIQPHGCLIACDNAMRMVLRHSENCGELLGLEGDLNGRTAEDVLGKRLVHDLRNALTRPAMLPAMETSDGRSFDISLHRYKSTTIIEFEPSLGTARKMVDRIREADSVESLISRTTRLVKATLGYDRVLIYRFEEDGAGKVVSEAKQPELESFLGQYFPASDIPQQARALYLKNTLRIISDASGTPIPVLPAVDVSGEPLDLSYAHLRNFSPIHCEYLRNMGVAASMSISVIVDDALWGLIVCHHCSPRVLSMPVRIAAAMFGEFFSMFLQVLKQKRRLDTINHAHAALDRFLRLAAHRANLE...
6G1Z_4_k12
0
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s950
Q460N5
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O[C@H](CC[C@H](O)NNCc1ccc(CNN[C@@H](O)CC[C@@H](O)Nc2ccccc2Cl)cc1)Nc1ccccc1Cl
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MRKIGIIGGTFDPPHYGHLLIANEVYHALNLEEVWFLPNQIPPHKQGRNITSVESRLQMLELATEAEEHFSICLEELSRKGPSYTYDTMLQLTKKYPDVQFHFIIGGDMVEYLPKWYNIEALLDLVTFVGVARPGYKLRTPYPITTVEIPEFAVSSSLLRERYKEKKTCKYLLPEKVQVYIERNGLYESMRKIGIIGGTFDPPHYGHLLIANEVYHALNLEEVWFLPNQIPPHNITSVESRLQMLELATEAEEHFSICLEELSRKGPSYTYDTMLQLTKKYPDVQFHFIIGGDMVEYLPKWYNIEALLDLVTFVGVARPG...
3MLB_2_k12
1
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445184
Q939D2
[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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3VY7_1_k12
0
-4.6
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12105
P14489
[CH3][CH0][=CH1][CH0][Branch1][Ring1][CH1][=OH0][=CH1][CH1][=CH1][Ring1][Branch2]
Cc1cccc(C=O)c1
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8B53_1_k12
0
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56934415
Q8IXJ6
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4NLD_1_k12
1
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s738
P10547
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GWKTNKYGTLYKSESASFTPNTDIITRTTGPFRSMPQSGVLKAGQTIHYDEVMKQDGHVWVGYTGNSGQRIYLPVRTWNKSTNTLGVLWGTIK
6RJE_1_k12
0
-4.7
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6503
Q91MA7
[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
AdWlQaAdRpGaLqGfThAqRfLkQhLwVaEkFkSwAkFwVfEwPaPpDcAcVvDvSpYnQdRiHaLtFfVaHmIdShQdGvArPdPhLaEaSaVdDaVvRvQvIcYqDqKlFaPaEdKdKpGpGiLpRvEvLdYvDvRvGdPdPqHrAqFeFkLeVkKeFkWaAtDaLlNqWdGhGgFfYiGfVmSkStQkYmEkSgLqEdHwMfTkLkTkCkSkSkKfVkCfSfFsGrKhQtVdVdEiKdViEdTiEfRgAwQdLdEdDpGnRiFtVmYtRiLdLgRgShPgMdCdEpYvLvVvNvFvLsHvKvLlRsQpLdPpEdRq...
AWQARGLGTARLQLVEFSAFVEPPDAVDSYQRHLFVHISQGAPPLESVDVRQIYDKFPEKKGGLRELYDRGPPHAFFLVKFWADLNWGGFYGVSSQYESLEHMTLTCSSKVCSFGKQVVEKVETERAQLEDGRFVYRLLRSPMCEYLVNFLHKLRQLPERYMMNSVLENFTILQVVTNRDTQELLLCTAYVFEVSTSERGAQHHIYRLVR
6UYB_1_k12
0
-3.5
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s1009
Q8DIF8
[C@@H1][Branch2][Ring1][C][CH2][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][Branch2][Ring1][Branch1][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][CH2][OH0][C@H1][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][...
CCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC)CO[C@@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]1O
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GWFDILDDWLKRDRFVFVGWSGILLFPCAYLALGGWLTGTTFVTSWYTHGLASSYLEGCNFLTVAVSTPANSMGHSLLLLWGPEAQGDFTRWCQLGGLWTFIALHGAFGLIGFMLRQFEIARLVGVRPYNAIAFSAPIAVFVSVFLIYPLGQSSWFFAPSFGVAAIFRFLLFFQGFHNWTLNPFHMMGVAGVLGGALLCAIHGATVENTLFQDGEGASTFRAFNPTQAEETYSMVTANRFWSQIFGIAFSNKRWLHFFMLFVPVTGLWMSAIGVVGLALNLRSYDFISQEIRAAEDPEFETFYTKNLLLNEGIRAWMAPQ...
2AXT_4_k12
1
-7.8
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6503
O76039
[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
GdNdNqVdPaGaEaQfAaVkLeTkIeKfLeKfGwDdGdDdPfAfTeDdTeEaDaAaVwIfNqNkYkLkVkFfLwFaRfEpGvGfAfLtDqCaAdPiYdEiGgSgSgNdAgAiAdTiIdTgTrGgTgTpArAtKwKkAiYkVmVkAtNqTqGdAdLcApGpGtLqFcAvTpVdKgTgEpTvDvLlLqApVgTkGaSwLqMaDdNvTvDqNaAhSgTsQdTdKsThNgLfWiMwSmGwEmSdEtVwKdFaNpGpGhTrNyAtQyVhTyVtShLiSfFtVlAwAeKkIeQwLeIfVeKqDeNaRaKaNcMqTdGdGfTlIkTh...
GNNVPGEQAVLTIKLKGDGDPATDTEDAVINNYLVFLFREGGALDCAPYEGSSNAAATITTGTTAAKKAYVVANTGALAGGLFATVKTETDLLAVTGSLMDNTDNASTQTKTNLWMSGESEVKFNGGTNAQVTVSLSFVAAKIQLIVKDNRKNMTGGTITITDDAAVLLFAGKKGRFFGSAAEKVTQNEFYTGFNQYTGAFDSGVTTSTALSDAVSPGDFTINAGSTVFNHFYTFGNDGTTQPTILAIKSTKTVGGTSSPIFYPILFTNTDARHTIEPGKSYTVTVTLNGDVAAGGGGGTTDPEEPVVSSSIEVTVTAAQ...
4GPV_1_k12
0
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s623
O06553
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4QVB_5_k12
1
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s628
P9WFC9
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NC1=C2NCN([C@@H]3O[C@@H]4CO[P@](=O)(O)O[C@H]4[C@H]3O)[C@H]2NCN1
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5AHW_1_k12
1
-10.1
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180
P68453
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][CH3]
CC(C)=O
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7EE6_2_k12
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444279
Q5IS73
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Q6WY08
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s515
P11838
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CC1=C(O)[C@H](C)NC=C1COP(=O)(O)O
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5M46_2_k12
2
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174
A2WPN7
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3ZU8_2_k12
0
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8178
P12945
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][CH3][CH2][OH0][CH2][CH2][OH0][H]
COCCOCCOCCO
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VDSLALKGLDLYSVGEKDDAASYVANAIRASPICCHVLGIYMRNTKEYKESIKWFTAALNNGSTNKQIYRDLATLQSQIGDFKNALVSRKKYWEAFLGYRANWTSLAVAQDVNGERQQAINTLSQFEKLAEGKISDSEKYEHSECLMYKNDIMYKAASDNQDKLQNVLKHLNDIEPCVFDKFGLLERKATIYMKLGQLKDASIVYRTLIKRNPDNFKYYKLLEVSLGIQGDNKLKKALYGKLEQFYPRCEPPKFIPLTFLQDKEELSKKLREYVLPQLERGVPATFSNVKPLYQRRKSKVSPLLEKIVLDYLSGLDPTQD...
4HNY_1_k12
0
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8117
P95629
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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7MYC_2_k12
0
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176
P9WP01
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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7KOK_1_k12
0
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447053
P97438
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C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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6MIV_4_k12
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82313
Q6RUF5
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2YGM_4_k12
0
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444205
P04062
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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2V3D_3_k12
0
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176
P29274
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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7SHZ_4_k12
0
-3.6
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22882465
P52678
[NH0][Branch1][C][H][CH2][C@H1][Branch1][#Branch2][NH0][Branch1][=Branch1][CH0][Branch1][C][CH3][=OH0][H][CH2][CH0][=CH0][Ring1][N][CH1][=CH1][CH1][=CH1][Ring1][=Branch1]
CC(=O)N[C@H]1CNc2ccccc2C1
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5R8A_1_k12
2
-5.3
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1110
O81395
[CH2][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH0][=Branch1][C][=OH0][OH0][H]
O=C(O)CCC(=O)O
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MMSTHYIAGQWLAGQGETLESLDPVGQGVVWSGRGADATQVDAAVCAAREAFPAWARRPLEQRIELLERFAATLKSRADELARVIGEETGKPLWESATEVTSMVNKVAISVQAFRERTGEKSGPLADATAVLRHKPHGVVAVFGPYNFPGHLPNGHIVPALLAGNCVVFKPSELTPKVAELTLKAWIQAGLPAGVLNLVQGGRETGVALAAHRGLDGLFFTGSSRTGNLLHSQFGGQPQKILALEMGGNNPLVVEEVADLDAAVYTIIQSAFISAGQRCTCARRLLVPQGAWGDALLARLVAVSATLRVGRFDEQPAPFM...
3JU8_3_k12
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753
P28720
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5J9O_1_k12
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s74
P29375
[CH1][=CH1][CH1][=CH0][CH0][=Branch1][Ring2][=CH1][Ring1][=Branch1][CH0][=CH0][Branch2][Ring1][#Branch1][C@@H1][Ring1][=Branch1][NH0][Branch1][S][CH0][=Branch1][C][=OH0][CH0][=CH1][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1][H][CH1][=CH1][CH1][=CH0][Ring2][Ring1][C][CH1][NH0][Branch1][C][H][CH0][=CH0][Branch1]...
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2YKC_1_k12
1
-14.5
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5232593
P11309
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1]
C1=CNCN1
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5KCX_3_k12
0
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753
P0DV45
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4NB7_1_k12
0
-3.1
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76518616
P12497
[CH1][=CH1][CH0][=CH0][Branch2][Ring1][N][CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][=CH0][Ring1][#Branch2][CH1][=CH0][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][CH2][CH0][Ring1][=Branch2][=OH0][OH0][CH2][OH0][Ring2][Ring1][=Branch1]
O=C1Cc2ccccc2C1=Cc1ccc2c(c1C(=O)O)OCO2
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SPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAGRWPVKTVHTDNGSNFTSTTVKAACWWAGIKQEDGIPYNPQSQGVIESMNKELKKIIGQVRDQAEHLKTAVQMAVFIHNHKRKGGYSAGERIVDIIATDIQTSSPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAGRWPVKTVHTDNGSNFTSTTVKAACWWAGIKQEDGIPYNPQSQGVIESMNKELKKIIGQVRDQAEHLKTAVQMAVFIHNHKRKGYSAGERIVDIIATDIQ
3ZT4_3_k12
1
-9.2
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753
P29373
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6MPK_1_k12
0
-3.3
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174
O68965
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
TdVaReFeGeLeLeGaAqGdRvIlGsKlVlHlAlKvAlVqScGpNdApDlAhRaLdVaAeVyAeDyApFdPvAvAsArEcAvIsAcGvAvYrGvChEyVyRdThIlDvAcIqElAqAdApDrIhDaAaVyVeIaCdTdPdTqDvTcHqAlDvLsIlElRsFnAlRvAsGnKhAaIyFeCyEeKdPaIsDhLlDdAlEvRsVlRvAvCsLvKvVsVcSvDvTsKvAhKhLyMeVyGpFlNlRvRcFqDqPpHqFlMvAvVqRlKvAcIvDvDvGcRvIqGpEqVwEaMeVkTeIkTeSwReDaPaSaAaPdPdVlDvYvIq...
TVRFGLLGAGRIGKVHAKAVSGNADARLVAVADAFPAAAEAIAGAYGCEVRTIDAIEAAADIDAVVICTPTDTHADLIERFARAGKAIFCEKPIDLDAERVRACLKVVSDTKAKLMVGFNRRFDPHFMAVRKAIDDGRIGEVEMVTITSRDPSAPPVDYIKRSGGIFRDMTIHDFDMARFLLGEEPVSVTATAAVLIDKAIGDAGDYDSVSVILQTASGKQAIISNSRRATYGYDQRIEVHGSKGAVAAENQRPVSIEIATGDGYTRPPLHDFFMTRYTEAYANEIESFIAAIEKGAEIAPSGNDGLAALALADAAVRSV...
4HKT_1_k12
0
-2
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27965
P34972
[CH0][Branch1][Ring1][OH0][CH3][=CH1][CH1][=CH0][NH0][Branch1][C][H][CH1][=CH0][Branch1][#Branch1][CH2][NH0][Branch1][C][CH3][CH3][CH0][Ring1][#Branch2][=CH1][Ring1][S]
COc1ccc2[nH]cc(CN(C)C)c2c1
PdPdHdGqEcLvQvYlLlGvQvIvQvHcIqLvRvCpGfVdRwKdDaDdRpTvGrTlGiTwLgSkVdFfGkMdQkAgRkYaSwLqRfDqEfFaPqLqLfTfTlKaRhVdFpWvKlGqVlLvElEvLlLlWcFlIqKvGlSaTqNfAqKvEvLsSvSvKsGvVhKnIpWcDqAvNlGqSaRcDvFlLcDvSvLlGvFnSnTvRaEhErGrDwLqGfPcVfYrGsFnQqWqRqHaFnGpAfEdYtRdDtMrEpSdDdYqSpGpQhGhVdDnQlLvQvRvVlIlDvTcIcKqTpNpPqDqDdRfRpIsIkMgCaArWqNdPvRv...
PPHGELQYLGQIQHILRCGVRKDDRTGTGTLSVFGMQARYSLRDEFPLLTTKRVFWKGVLEELLWFIKGSTNAKELSSKGVKIWDANGSRDFLDSLGFSTREEGDLGPVYGFQWRHFGAEYRDMESDYSGQGVDQLQRVIDTIKTNPDDRRIIMCAWNPRDLPLMALPPCHALCQFYVVNSELSCQLYQRSGDMGLGVPFNIASYALLTYMIAHITGLKPGDFIHTLGDAHIYLNHIEPLKIQLQREPRPFPKLRILRKVEKIDDFKAEDFQIEGYNPHPTIKMEMAPPHGELQYLGQIQHILRCGVRKDDRTGTGTLSV...
5X69_2_k12
2
-6.5
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753
P0DTC1
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
TdMqGaNlSvTvVqLlSqFqClAlFpApVpDhAsAlKvAsYvKvDvYcLvAvSvGvGhQqPaIrTdNpCwVaKwMdLdCdTpHlTcGaTlGqQaAfIkTaVlTdPdEgAhNhMpDqQwEtSkFtGqGqAlSsClCaLsYcCsRsCsHvIhDfHaPdNdPdKvGsFdCdDsLrKhGnKiYiVgQiIgPgTpTvCcAvNsDhPsVnGnFvTvLsKpNwTdVaCdTpVpCsGnMhWtKpGpYpGpCdSpCd
TMGNSTVLSFCAFAVDAAKAYKDYLASGGQPITNCVKMLCTHTGTGQAITVTPEANMDQESFGGASCCLYCRCHIDHPNPKGFCDLKGKYVQIPTTCANDPVGFTLKNTVCTVCGMWKGYGCSC
7ORR_3_k12
0
-2.6
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
165180675
P24941
[NH0][Branch1][C][H][Branch2][Ring1][O][CH0][=CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH1][=CH0][Branch1][=Branch2][C@@][Branch1][C][FH0][Branch1][C][FH0][FH0][CH1][=CH1][Ring1][=C][CH0][=CH1][CH1][=CH0][CH0][=Branch1][Ring2][=CH1][Ring1][=Branch1][CH0][=CH0][Branch1][Branch1][NH0][Ring1][=Branch1][H][C...
O=C(O)c1cc(C(F)(F)F)ccc1Nc1ccc2[nH]c3ccccc3c2c1
NdFqQwKdVwEdKwIdGaTvYqGaVtVwYtKfAiRaNrKnLpTpGrEaVtVwAiLkKgKfIgRcAcIpRvEvIvSvLvLqKqEvLdNdHdPqNaIaVwKhLfLpDdVwIdHpTvKrLiYiLtViFtEhFdLfHdQdDfLqKvKvFvMlDvAvScAvLvTpGaIdPdLpPlLlIlKlSlYaLlFlQsLvLlQvGqLlAvFvCvHvSvHvRvVdLaHqRqDdLdKdPrQrNqLwLgIdNhTqEqGqAhIiKhLgAgDdFrGpLpApRpVlVdTfLcWlYqRaAaPlElIvLlLlGpCdKpYdYdShTsAlVsDvIlWsSsLs...
NFQKVEKIGTYGVVYKARNKLTGEVVALKKIRAIREISLLKELNHPNIVKLLDVIHTKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL
7S9X_1_k12
1
-13.3
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s603
P02699
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6YK4_2_k12
1
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s6
P04275
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Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)C1=C(N2)[C@H](O)NC(=O)N1
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2GOU_3_k12
1
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2093
O89049
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P47811
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5QQ3_1_k12
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s614
Q66FD1
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7H3S_2_k12
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s77
P0DTC1
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7BQ6_3_k12
1
-14.1
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753
O34453
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6SU4_4_k12
0
-2.8
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s1010
Q04771
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NC1NC(O)=C2C(Cc3ccc(C(=O)[NH+]=C(CCC(=O)O)C(=O)O)cc3)=CNC2N1
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4Q0D_2_k12
1
-9.1
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753
103231
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5OJV_1_k12
0
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753
P0C0Y9
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4HSF_2_k12
0
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45490026
D4Z2G1
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Nc1cc(Cl)ccc1Oc1ccc(Cl)cc1O
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3LT4_2_k12
1
-7.8
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19266
A0A2U7QU15
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CC(=O)Nc1ccc(C(=O)O)cc1
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5CUG_2_k12
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753
P29476
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4RY1_1_k12
0
-3
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444205
O59952
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6HW1_1_k12
0
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753
O54294
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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GTLLPGQSPDEAFARNSVVFLVPGAEYNWKNVVIRKPVWIYGNGATVKTSGLGPIIHIMGDLDNPMDVRIQDLTFIGGDSPDRLVPFSAVLTNQMALWCIDPRITIRGCSFYNFGGAAIYLERSERDGQVMITDCRFRGCRIGIANGGSVEYGLASQNNFSDCQICFNVVGGNWTRSGNVASNCRCMYLHTQGMWYEGAAGNFNPAHGSFTSNTLNHCDYGGNLWPTEFQLPDRVINLAGFYFDNAAARLPNFSGNSQWYGDMKLINFLPDSTFVINGGALYGGPGDTGVIAVATALAAKVFVIGCQGNAGQQIVNVPAA...
5G5O_2_k12
0
-3.2
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767
P44242
[CH0][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][H]
O=C(O)O
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6W4Q_3_k12
0
-3.4
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22931034
Q04771
[CH0][Branch1][#Branch2][CH0][Branch1][=Branch1][NH0][Branch1][C][CH3][CH3][=OH0][=CH1][CH1][=CH1][CH0][Branch1][C][CH3][=CH0][Ring1][N][CH3]
Cc1cccc(C(=O)N(C)C)c1C
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PTHLSVDTKFKTEGLCVDIPGIPKDMTYRRLISMMGFKMNYQVNGYPNMFITREEAIRHVRAWIGFDVEGCHGTNLPLQLGFSTGVNLVAVPTPLMYKGLPWNVVRIKIVQMLSDTLKNLSDRVVFVLWAHGFELTSMKYFVKIGPERTCCLCDRRATCFSTASDTYACWHHSIGFDYVYNPFMIDVQQWGFTGNLQSNHDLYCQVHGNAHVASCDAIMTRCLAVHECFVKRVDWTIEYPIIGDELKINAACRKVQHMVVKAALLADKFPVLHDIGNPKAIKCVPQADVEWKFYDAQPCSDKAYKIEELFYSYHSDKFTD...
5SL5_1_k12
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