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
P29597
[CH1][=Branch1][C][=OH0][OH0][H]
O=CO
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HHHHFNLPPGNYKKPKLLYCSNGGHFLRINPAGTVDGTRDRSDQHIQLQLSAESVGEVYIKSTETGQYLAMDTDGLLYGSQTPNEECLFLERLEENHYNTYISKKHAEKNWFVGLKKNGSCKRGPRTHYGQKAILFLPLPV
3BA7_1_k12
0
-2.2
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66553087
P56817
[CH0][=Branch1][C][=OH0][CH0][Branch2][Ring1][Ring2][NH0][Branch1][C][H][S@@][=Branch1][C][=OH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][=CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][#Branch2][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH0][=Branch1][C][=OH0][NH0...
Nc1c(NS(=O)(=O)c2ccccc2)c(=O)[nH]c(=O)n1Cc1ccccc1
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MKRKGIILAGGSGTRLHPATLAISKQLLPVYDKPMIYYPLSTLMLAGIREILIISTPQDTPRFQQLLGDGSNWGLDLQYAVQPSPDGLAQAFLIGESFIGNDLSALVLGDNLYYGHDFHELLGSASQRQTGASVFAYHVLDPERYGVVEFDQGGKAISLEEKPLEPKSNYAVTGLYFYDQQVVDIARDLKPSPRGELEITDVNRAYLERGQLSVEIMGRGYAWLDTGTHDSLLEAGQFIATLENRQGLKVACPEEIAYRQKWIDAAQLEKLAAPLAKNGYGQYLKRLLTETVY
3ZLK_1_k12
1
-8.3
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174
Q91ZR5
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4Q6G_1_k12
0
-1.9
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447053
Q9F7P4
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C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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4D6D_4_k12
0
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s97
Q06278
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4UHX_3_k12
1
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s57
P27918
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O[C@H]1CC[C@@H](NC2NCNc3[nH]c4cc(F)ccc4c32)C1
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5SR4_1_k12
1
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445969
Q9NZ08
[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
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HPDISVDVLVIGAGPTGLGAAKRLNQIDGPSWMIVDSNETPGGLASTDVTPEGFLYDVGGAVIFSHYKYFDDCLDEALPKEDDWYTHQRISYVRCQGQWVPYPFQNNISMLPKEEQVKCIDGMIDAALEARVANTKPKTFDEWIVRMMGTGIADLFMRPYNFKVWAVPTTKMQCAWLGERVAAPNLKAVTTNVILGKTAGNWGPNATFRFPARGGTGGIWIAVANTLPKEKTRFGEKGKVTKVNANNKTVTLQDGTTIGYKKLVSTMAVDFLAEAMNDQELVGLTKQLFYSSTHVIGVGVRGSRPERIGDKCWLYFPEDN...
5HHF_3_k12
0
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311
P31785
[C@@][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][OH0][H]
O=C(O)CC(O)(CC(=O)O)C(=O)O
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SSGLVMKVQYSFEREFEELMSDLLSKYGYEMFQMDGLGDQLDVVKFTEDFVRRGIIESTNISTYFIEISKPHTYLYSLYRIWQKMKEMFGKGVADEFVEAQINGAVYLHDRHHAALMPYCFAYTLKPIVEKGLPFIKTIKSEPAKHLSTFIQHVIQFVMFASNQSSGAVGLPDFFVWMWYFVKKDLKEGIIPRDKLDWYIEQHFQILTYSLNQPIRTTQSPYTNFTYLDRNYIKAIFEGERYPDGSLITDHVEDIIALQKHYWEWVSRERERQMFTFPVLTASLLYKDGKFLDEDSARFINKINMKWQDTNWYISDSIDA...
4U3E_2_k12
2
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174
P29736
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4FR4_1_k12
0
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447053
P01857
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C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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4W4N_4_k12
0
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176
I6Y9J2
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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7OX4_1_k12
0
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s85
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1Q90_2_k12
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s95
P39434
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1BX4_1_k12
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6503
P31447
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NC(CO)(CO)CO
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5XLG_1_k12
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62551
I1S2N3
[CH2][Branch1][=Branch2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCOCCO
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TVWETPIGVKYTLECAKICDSDARCNRAVLTNDLPEGAFISTCSFNETSYRVPETEYRICPDTDYTGVNAKVVEGVTTIQACAELCSNTQDCRKSVFDHINNACAIKAAEPATSIFWVQDKQFSTIRLPENIDPAVKGKWGDLIRLPVIPVAAYIVPSYPEPSRLLFFSSWSNDAFSGASGMTQFGDYDFATGAISQRTVTNTHHDMFCPGISQLEDGRILIQGGSDADTVSIYDPATNEFTRGPNMTLARGYQTSCTLSNGKVFTIGGAYSGERVGKNGEVYDPVANAWTYLPGADFRPMLTNDHEGIWREDNHAWLFG...
6RYV_2_k12
0
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5288845
Q9WYP5
[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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LRIGVIGLGRIGTIHAENLKMIDDAILYAISDVREDRLREMKEKLGVEKAYKDPHELIEDPNVDAVLVCSSTNTHSELVIACAKAKKHVFCEKPLSLNLADVDRMIEETKKADVILFTGFNRRFDRNFKKLKEAVENGTIGKPHVLRITSRDPAPPPLDYIRVSGGIFLDMTIHDFDMARYIMGEEVEEVFADGSVLVDEEIGKAGDVDTAVVVLRFKSGALGVIDNSRRAVYGYDQRIEVFGSKGRIFADNVRETTVVLTDEQGDRGSRYLYFFLERYRDSYLEELKTFIKNVKSGEPPAVSGEDGKMALLLGYAAKKS...
3EZY_1_k12
0
-4.1
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s819
P9WMC1
[CH0][Branch2][Ring1][Branch2][NH0][Branch2][Ring1][Ring1][CH0][=Branch1][C][=OH0][CH2][OH0][CH0][=CH1][CH0][Branch1][Ring1][OH0][CH3][=CH1][CH1][=CH1][Ring1][Branch2][H][=CH1][CH1][=CH0][Branch1][P][CH1][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][SH0][Ring1][#Branch2][CH1][=CH1][Ring2][Ring1...
COc1cccc(OCC(=O)Nc2ccc(C3Nc4ccccc4S3)cc2)c1
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DRELAILATAENLLEDRPLADISVDDLAKGAGISRPTFYFYFPSKEAVLLTLLDRVVNQADMALQTLAENTDRENMWRTGINVFFETFGSHKAVTRAGQAARATSVEVAELWSTFMQKWIAYTAAVIDAERDRGAAPRTLPAHELATALNLMNERTLFASFAGEQPSVPEARVLDTLVHIWVTSIYGE
4DW6_1_k12
1
-12.5
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8117
P0ABQ6
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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6EB4_1_k12
0
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82313
P08037
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1PZY_1_k12
2
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s861
P56817
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C[C@H]1SC(N)N[C@](C)(c2cc(NC(=O)C3=CNC(OCF)=CN3)ccc2F)[C@H]1F
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6JT3_3_k12
1
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92209649
P11838
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264222
Q59288
[NH0][Branch1][Branch2][CH0][=Branch1][C][=OH0][CH2][OH0][CH3][Branch1][C][H][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1]
COCC(=O)Nc1ccccc1
PdSaYeRaVeKdRqMdDqIlAlKpNdDpEfEqCeVeVeNaAlAaNaPqRqGlLdPcGdDdGdVnCsKvAsVcYcKvKnWqPvEvSqFsKpNpSqAhThPdVqGlTaAwKdTwVrMdCrGpTnYhPiVyIiHyAfVhGqPaNqFcSvNvYdTpEpSvEvGrDlRvEsLlAlAsAsYlRlEnVvAlKvEvVcTqRvLvGvVtNqSeVyAeIyPeLqLhScTqGpVnYsSvGsGpKdDhRcLlTvQsSsLlNvHsLnFcTvArMnDvSpTdDnAhDyVyVyIyYyCdRnDdKpEvWsEnKvKvIsSvEcAvIsQvMvRvTd
PSYRVKRMDIAKNDEECVVNAANPRGLPGDGVCKAVYKKWPESFKNSATPVGTAKTVMCGTYPVIHAVGPNFSNYTESEGDRELAAAYREVAKEVTRLGVNSVAIPLLSTGVYSGGKDRLTQSLNHLFTAMDSTDADVVIYCRDKEWEKKISEAIQMRT
7H7C_2_k12
0
-3.8
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753
Q95460
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
EdPqDdLvFcYvIqLvGvNdKpVlRsRvDlLlLvSlHvLvTvAlMhEdAdYdFdSvLvLsScSvKlVdSpVdSdSsTvAvVsAvKvHsLvKvIvMcEvRvEsGvVqLwQdSwYdEdKvKtYtYiKhIgSdIaAaKkSdYkVdFwTdLdTdPpEvMdFtWdYmKdGiLgDgLaGaDpAaEdLdRdDdFdEdIqSdLpSpGpLqDdTpEdPdSpTdLpKpEsMvIvTvDsFvIvKvAnNvKvEsLvEvKvVvLvEnAvFvKrTrIvEsSnYvRvSvSvLvMlRvKvIvKvEvAvYcLcKvEvIpGnDdMsTlQlLsAsIvLv...
EPDLFYILGNKVRRDLLSHLTAMEAYFSLLSSKVSVSSTAVAKHLKIMEREGVLQSYEKKYYKISIAKSYVFTLTPEMFWYKGLDLGDAELRDFEISLSGLDTEPSTLKEMITDFIKANKELEKVLEAFKTIESYRSSLMRKIKEAYLKEIGDMTQLAILHYLLLNGRATVEELSDRLNLKEREVREKISEMARFVPVKIINDNTVVLDEDQILEPDLFYILGNKVRRDLLSHLTAMEAYFSLLSSKVSVSSTAVAKHLKIMEREGVLQSYYKISIAKSYVFTLTPEMFWYKGLDLGDAELRDFEISLSGLDTEPSTLKE...
2QUF_1_k12
0
-3.2
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767
P0DTC1
[CH0][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][H]
O=C(O)O
PdIdEdLdLdPdEdTdPfSfQfTaAcGePqYpVvHcIvGvLqApLvEvAlAvGvNhPdTdRdDpQdEhIfWaNfReLqAaKaPpDpAaPdGaEaHkIeLkLeLkGeQfVeYaDeGaNvGrHdLtVdRqDrSkFkLkEkVkWfQaAaDaAqNqGqEhYaQdDpApYdNdLpEvNdArFgNhSrFiGgRmTwAtTgThFpDvArGrEmWiTmLhHiTgVhKfPgGhVwVdNaNpApAvGrVhPiMaAaPtHwImNwImSwLmFgAyRvGvIpNtIhHiLwHiTdRiLaYhFeDpDvErAvQvArNnAvKpCgPpVvLlNvLv...
PIELLPETPSQTAGPYVHIGLALEAAGNPTRDQEIWNRLAKPDAPGEHILLLGQVYDGNGHLVRDSFLEVWQADANGEYQDAYNLENAFNSFGRTATTFDAGEWTLHTVKPGVVNNAAGVPMAPHINISLFARGINIHLHTRLYFDDEAQANAKCPVLNLIEQPQRRETLIAKRCEVDGKTAYRFDIRIQGEGETVFFDF
4WHO_2_k12
0
-3.3
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5333
P00918
[CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH1][CH1][=CH0][Branch1][=N][S@@][=Branch1][C][=OH0][=Branch1][C][=OH0][NH0][Branch1][C][H][H][CH1][=CH1][Ring1][#C]
Nc1ccc(S(N)(=O)=O)cc1
HdHpWaGaYcGdKpHvNrGrPlEvHnWvHcKvDvFqPvIcAsKqGpEqRfQaSdPdVaDeIaDeTpHvTqAaKaYaDdPpSpLfKfPdLkSdVfSfYqDpQqAwTwSwLwRkIwLaNaNaGlHlAwFiNkVtEaFtDpDqSpQdDdKhAgVwLiKdGtGgPpLdDdGaTiYwRhLfIgQiFkHtFkHfWaGaSpLdDqGqQaGtSdEgHyThVyDnKnKgKhYgAgAmEkLmHwLgVkHtWfNhTpKvYqGpDdFlGvKsAlVlQvQaPlDqGgLiAeViLeGmIaFgLeKhVaGdSaAaKqPvGlLcQvKvVvVlDvVc...
HHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK
6RL9_1_k12
2
-5.5
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174
Q6UWY2
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
IdVaGlGwTdAfSdVdRqGlEpWqPqWqQkVkTfLkHwTfTpSpPpThQtRdHtLqCeGiGwSgIdIaGfNfQfWkItLkTfAfAqHvCsFcYvGvVvEpSdPqKqIrLiRwViYdSgGlIdLfNfQpSvEvIdKdEpDpTdSdFtFwGgVfQpEdIkIaIqHdDpQpYdKdMaAlElSqGaYsDgImAiLmLtKgLtEpTgTtVdGdYdGdDsSsQhRdPgIaCaLaPdSdKlGvDcRpNpVdIaYfTdDwCkWkVaTkGfWqGdYaRnKfLaRpDgKdIgQhNgTgLiQiKiAdKtIwPhLwVdTdNqEvElCqQcKv...
IVGGTASVRGEWPWQVTLHTTSPTQRHLCGGSIIGNQWILTAAHCFYGVESPKILRVYSGILNQSEIKEDTSFFGVQEIIIHDQYKMAESGYDIALLKLETTVGYGDSQRPICLPSKGDRNVIYTDCWVTGWGYRKLRDKIQNTLQKAKIPLVTNEECQKRYRGHKITHKMICAGYREGGKDACKGDSGGPLSCKHNEVWHLVGITSWGEGCAQRERPGVYTNVVEYVDWILEKTQAV
4Y8Z_1_k12
0
-2.7
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445184
Q91V92
[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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NLTLRYRSLVYQLNFDQTLRNVDKATWAPRELVLVVQVHNRPEYLRLLLDSLRKAQGIDNVLVIFSHDFWSTEINQLIAGVNFCPVLQVFFPFSIQLYPNEFPGSDPRDCPRDLPKNAALKLGCINAEYPDSFGHYREAKFSQTKHHWWWKLHFVWERVKILRDYAGLILFLEEDHYLAPDFYHVFKKMWKLKQQECPECDVLSLGTGMADKVDVKTWKSTEHNMGLALTRNAYQKLIECTDTFCTYDDYNWDWTLQYLTVSCLPKFWKVLVPQIPRIFHAMFPETLTISEKFTVVAISPPRKNGGWGDIRDHELCKSYR...
5VCS_4_k12
0
-4.8
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174
Q96PN6
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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MNTPKEEFQDWPIVRIAAHLPDLIVYGHFSPERPFMDYFDGVLMFVDISGFTAMTEKFSSAMYMDRGAEQLVEILNYHISAIVEKVLIFGGDILKFAGDALLALWRVERKQLKNIITVVIKCSLEIHGLFLDIRVKIGLAAGHISMLVFGDETHSHFLVIGQAVDDVRLAQNMAQMNDVILSPNCWQLCDRSMIEIESVPDQRAVKVNFLKPPPNFNFDEFFTKCTTFMHYYPSGEHKNLLRLACTLKPDPELEMSLQKYVMESILKQIDNKQLQGYLSELRPVTIVFVNLMFEDQDKAEEIGPAIQDAYMHITSVLKIF...
4CLW_1_k12
0
-2.7
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70744107
P0DTC1
[NH0][Branch1][N][CH0][=CH1][CH0][Branch1][C][ClH0][=CH1][CH1][=CH1][Ring1][#Branch1][CH2][CH2][NH0][Branch2][Ring1][=Branch2][CH0][=Branch1][C][=OH0][CH0][=CH1][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][N][Ring1][=Branch1][CH2][CH0][Ring2][Ring1][O][=OH0]
O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(c2cccc(Cl)c2)C(=O)C1
SdGaFdRdKqMdAaFdPdScGpKlVqElGlCqMwVkQwVkTaCaGdThTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVsIlCpTdSvEvDcMqLqNpPhNpYsEvDvLsLcIvRvKdSdNqHvNrFiLwViQgAdGpNnVdQtLwRrVfIpGdHwSdMdQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsThPwKaYeKaFfVdRaIdQdPfGlQaTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQiCwAtMqRfPpNlFrTwIiKqGdSdFhLdNpGrSrCfGqStVwGtFwNdIdDdYpDgCyVtShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
7GGN_2_k12
1
-9.9
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81462
P29474
[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
KdFfPdRwVwKaNqWpEvVvGgSdIiTaYtDfTpLqSqAvQpAfQpQdDdGwPqCdTdPpRvRdCdLpGlSvLdVpFaPgRdKpAfPlEvQvLlLlSvQlAlRlDvFlIlNqQvYvYcSvSvIvKvRnSpGpShQpAvHsEvQvRvLnQvEvVqEnAvEvVcAvAvTfGvTgYdQdLdRdEpSvEsLvVlFvGqAqKlQvAqWlRqNaAaPqRlCdVlGqRnIlQcWsGvKfLeQaVeFaDeAaRqDvCdRdSdAqQvEvMvFvTvYvIvClNvHvIlKcYqAqTpNvRqGqNaLgRgSkAyIkTyVfFyPhQwRdCdPp...
KFPRVKNWEVGSITYDTLSAQAQQDGPCTPRRCLGSLVFPRKAPEQLLSQARDFINQYYSSIKRSGSQAHEQRLQEVEAEVAATGTYQLRESELVFGAKQAWRNAPRCVGRIQWGKLQVFDARDCRSAQEMFTYICNHIKYATNRGNLRSAITVFPQRCPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQHGWTPGNGRFDVLPLLLQAPDEPPELFLLPPELVLEVPLEHPTLEWFAALGLRWYALPAVSNMLLEIGGLEFPAAPFSGWYMSTEIGTRNLCDPHRYNILEDVAVCMDLDTRTTSSLWKD...
6NH4_1_k12
0
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P07342
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1JSC_1_k12
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P9WFX5
[OH0][=S@@][Branch1][C][CH3][CH3]
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4GIU_2_k12
0
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753
Q9Y606
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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8JOT_2_k12
0
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753
Q9LUW6
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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2GXS_2_k12
0
-3.2
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174
A3M846
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5B06_1_k12
0
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79025
P0AFL3
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OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
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2PWF_1_k12
2
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s295
P53779
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5KYJ_1_k12
1
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174
Q8NK89
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6JAH_4_k12
0
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753
P08709
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4JYV_2_k12
0
-3.1
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444205
U3KRG0
[CH2][C@H1][Branch1][#Branch2][NH0][Branch1][=Branch1][CH0][=Branch1][C][=OH0][CH3][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring2][Ring1][C]
CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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AILTGVPYYILPSTSRAGFSPDNLRKNTSQPSCPLDLITQLRFPPRIGVPVIFTPQNSSLKVVPLSHNLNIHTCSDLWFCPESKIWTVKSSSIHRGLVVTTGGTFRSLGSWFRIERHGDSYKLVHCPRGSTPCRDVGIETVGGGGRRYLAPRDRPLAVRFTRASAILTGVPYYILPSTSRAGFSPDNLRKNTSQPSCPLDLITQLRFPPRIGVPVIFTPQNSSLKVVPLSHNLNIHTCSDLWFCPESKIWTVKSSSIHRGLVVTTGGTFRSLGSWFRIERHGDSYKLVHCPRGSTPCRDVGIETVGGGGRRYLAPRDRPL...
4II0_1_k12
0
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8117
O18473
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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VQELSIERLLEMESLVADPSEEFQFLRVGPDSNVPPKFRAPVSSLCQIGNKQIAALVVWARDIPHFSQLEMEDQILLIKGSWNELLLFAIAWRSMEFLTRTSPPQLMCLMPGMTLHRNSALQAGVGQIFDRVLSELSLKMRTLRVDQAEYVALKAIILLNPDVKGLKNRQEVEVLREKMFLCLDEYCRRSRSSEEGRFAALLLRLPALRSISLKSFEHLFFFHLVADTSIAGYIRDALRNHAPPIDTNNVPPLTANQKSLIARLVYYQEGYEQPSEEDLKRVSDMPFRQITEMTILTVQLIVEFAKGLPGFSKISQSDQI...
7BJU_5_k12
0
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s2
Q59140
[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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3LEZ_1_k12
2
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90655273
P45481
[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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6HXO_2_k12
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444205
K9N5Q8
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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5VYH_2_k12
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Q8SRE1
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3K2C_1_k12
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O05394
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P09772
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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12374
Q53W62
[CH2][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][CH2][OH0][H]
OCCCCCCO
SdLvQlTvVvLlVlNvRlMlVlEcLlAlTlGdPpEdLpGpAsMlDvLvLnFvDvEvFcRvAvAvHpVpPdVlEvEcMlAqTqHpYnIlPvEvAsAlRvQvIlGvAvAcWvDvSvDvRnIdGdFpAvQsVnTvIrAsInSvRsLsQvEvLnLnHvAvLsQdTvLvVdTfGdAaTeVeLeLeIeVePaPeGpEaQpHpTdLsGlAsLsIsVvAqMrEvLcRrRvRvGrVyShVyRdIyVdFyAhPaGdLlSvDsLcSlRvLvMlAvTdTpRrFhDlAaAyLeIyTeVhGeSdMlDvRcVlEvIsClAlKvLvVvKvTsLsSc...
SLQTVLVNRMVELATGPELGAMDLLFDEFRAAHVPVEEMATHYIPEAARQIGAAWDSDRIGFAQVTIAISRLQELLHALQTLVTGATVLLIVPPGEQHTLGALIVAMELRRRGVSVRIVFAPGLSDLSRLMATTRFDAALITVGSMDRVEICAKLVKTLSSLTKGRMRVAIGGAIVSQRAEALARTGADLVTNDLSLVISEFSLV
7TE2_1_k12
0
-2.8
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6943449
P54422
[N@+1][Branch1][C][H][Branch1][C][H][Branch1][=N][CH2][CH0][=CH1][CH1][=CH0][Branch1][C][FH0][CH1][=CH1][Ring1][#Branch1][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1]
Fc1ccc(C[NH2+]Cc2ccccc2)cc1
SdMdTdSqHwSdWaLfCpDvGrRlLeLiCeLgHeDpPqSpNdKpNcNvWcKvIvFpRvEvCsWvKlQvGqQgPkVyLkVySfGdVlHlKvKqLfKdSlEvLlWpKaPlEvAvFcScQvEqFqGqDqQdDwVfDwLkVaNqCqRlNpCrAdIiIdShDtVdKtVcRnDqFvWsDvGcFqEaIeIqCvKsRaLdRdSdEpDvGrQhPhMtVwLiKwLtKpDqWvPvPhGfEqDcFcRcDvMsMpPvTvRrFvEvDrLvMlEvNrLgPgLpPnElYfTfKhRpDpGrRvLqNfLcAlSvRpLdPdSpYlFfVdRhPdDgLhGd...
SMTSHSWLCDGRLLCLHDPSNKNNWKIFRECWKQGQPVLVSGVHKKLKSELWKPEAFSQEFGDQDVDLVNCRNCAIISDVKVRDFWDGFEIICKRLRSEDGQPMVLKLKDWPPGEDFRDMMPTRFEDLMENLPLPEYTKRDGRLNLASRLPSYFVRPDLGPKMYNAYGLITAEDRRVGTTNLHLDVSDAVNVMVYVGIPIGEGAHDEEVLKTIDEGDADEVTKERIHDHKEKPGALWHIYAAKDAEKIRELLRKVGEEQGQENPPDHDPIHDQSWYLDQTLRKRLYEEYGVQGWAIVQFLGDAVFIPAGAPHQVHNLYSC...
5RAG_1_k12
2
-5.1
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[0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0...
8117
P02945
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
MdDdAfKlQlRvIlAlRlRvVvAlQvEvLdRaDaGaDfIeVeNeLaGdIpGdLsPrTvMsVvAvNvYnLhPdEpGpIhHdIyTwLyQaSaEqNqGfFkLiGaLwGaPaVdTdTdAwHdPqDpLaVdNgAnGvGsQhPtCtGdVgLdPpGpAmAdMgFdDhSnAvMvSsFlAcLcIqRqGvGaHvIgDqAeCyVeLeGeGfLqQaVaDaEfEqArNwLtAdNdWqVdVdPpGpKdMdVgPpGdMlGrGcAvMlDsLnVlTnGrSyRnKaVyIeIyAeMyEaHqCaAdKpDvGlSaAgKrIyLaRnRdCdTpMdPdLtTsAd...
MDAKQRIARRVAQELRDGDIVNLGIGLPTMVANYLPEGIHITLQSENGFLGLGPVTTAHPDLVNAGGQPCGVLPGAAMFDSAMSFALIRGGHIDACVLGGLQVDEEANLANWVVPGKMVPGMGGAMDLVTGSRKVIIAMEHCAKDGSAKILRRCTMPLTAQHAVHMLVTELAVFRFIDGKMWLTEIADGCDLATVRAKTEARFEVAADLNTQRG
5DBN_1_k12
0
-3
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5288834
P06239
[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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3AD5_3_k12
0
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177
P53350
[CH1][=Branch1][C][=OH0][CH3]
CC=O
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CHLSDMLQQLHSVNASKPSERGLVRQEEAEDPACIPIFWVSKWVDYSDKYGLGYQLCDNSVGVLFNDSTRLILYNDGDSLQYIERDGTESYLTVSSHPNSLMKKITLLKYFRNYMSEHLLKAGANITPLPYLRTWFRTRSAIILHLSNGSVQINFFQDHTKLILCPLMAAVTYIDEKRDFRTYRLSLLEEYGCCKELASRLRYARTMVDKLLSSPLHSTM
4LKL_2_k12
0
-2.3
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s98
Q64BR7
[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][=OH0][Branch1][C][OH1][OH0][H][=CH1][Ring2][Ring1][C]
CC1=C(O)C(C)NC=C1COP(=O)(O)O
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1TZ2_2_k12
1
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4369116
P18895
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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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4JSK_3_k12
1
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s201
P02945
[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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3EIF_2_k12
2
-5.2
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448009
P0C024
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NC(CCO)(CCO)CCO
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2XWC_2_k12
0
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753
Q8IXJ6
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4L23_2_k12
0
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s690
P9WGR1
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TGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRITDRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTGMGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMSAIVGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTGDIIYADGGAHTQLL
4UVD_2_k12
1
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P0DOX7
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5VPL_2_k12
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P34971
[CH1][=Branch1][C][=OH0][OH0][H]
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3CRG_1_k12
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679
P43133
[OH0][=S@@][Branch1][C][CH3][CH3]
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5L8P_1_k12
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867
Q8CM25
[CH2][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH0][=Branch1][C][=OH0][OH0][H]
O=C(O)CC(=O)O
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5R49_1_k12
0
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79718
P59667
[CH2][Branch1][N][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCOCCOCCOCCO
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6HOS_2_k12
0
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679
P0A2K1
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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6XSY_1_k12
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444205
P02945
[CH2][C@H1][Branch1][#Branch2][NH0][Branch1][=Branch1][CH0][=Branch1][C][=OH0][CH3][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring2][Ring1][C]
CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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EQVGTSQAEVHPSMTWQSCTAGGSCTTNNGKVVIDANWRWVHKVGDYTNCYTGNTWDTTICPDDATCASNCALEGANYESTYGVTASGNSLRLNFVTTSQQKNIGSRLYMMKDDSTYEMFKLLNQEFTFDVDVSNLPCGLNGALYFVAMDADGGMSKYPTNKAGAKYGTGYCDSQCPRDLKFINGQANVEGWQPSSNDANAGTGNHGSCCAEMDIWEANSISTAFTPHPCDTPGQVMCTGDACGGTYSSDRYGGTCDPDGCDFNSFRQGNKTFYGPGMTVDTKSKFTVVTQFITDDGTSSGTLKEIKRFYVQNGKVIPNS...
4V20_1_k12
0
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90255
P0DTC1
[CH2][Branch1][=Branch2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH3]
COCCOCCOCCOCCOCCO
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EQVCTQQAETHPPLTWQKCTASGCTPQQGSVVLDANWRWTHDTKSTTNCYDGNTWSSTLCPDDATCAKNCCLDGANYSGTYGVTTSGDALTLQFVTASNVGSRLYLMANDSTYQEFTLSGNEFSFDVDVSQLPCGLNGALYFVSMDADGGQSKYPGNAAGAKYGTGYCDSQCPRDLKFINGQANVEGWEPSSNNANTGVGGHGSCCSEMDIWEANSISEALTPHPCETVGQTMCSGDSCGGTYSNDRYGGTCDPDGCDWNPYRLGNTSFYGPGSSFALDTTKKLTVVTQFATDGSISRYYVQNGVKFQQPNAQVGSYSGN...
2YOK_2_k12
0
-3.2
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71660646
P01639
[C@][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][Ring1][Branch2]
OC[C@@]1(O)CO1
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KRNRVVIFISGGGSNMEALIRAAQAPGFPAEIVAVFSDKAEAGGLAKAEAAGIATQVFKRKDFASKEAHEDAILAALDVLKPDIICLAGYMRLLSGRFIAPYEGRILNIHPSLLPLFPGLHTHQRALDAGMKLAGCTVHLVTEDEGPILAQAAVPVLDGDTAETLAARVLKAEHRLYPLALQKFAAGMVLSA
4DS3_1_k12
0
-3.7
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174
P0DTC2
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3QFV_2_k12
0
-3
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174
P0A2K1
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7KYT_1_k12
0
-1.8
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4369116
P29475
[NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH0][=CH0][Ring1][N][NH0][Branch1][C][H][CH2][C@H1][Branch1][N][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][C][CH3][OH0][H][NH0][Ring1][=C][H]
C[C@H](O)[C@H](O)[C@H]1CNC2=C(N1)C(=O)NC(N)N2
CdPdRqFwLdKwVwKaNqWpEpTpErVdViLfTiDfTrLcHqLvKqSfTdLdEdTdGlCdTdEpYpIdCdMpGlSpIpMpHaPsRdPlEqDdVaAdTfKlDvQrLqFlPvLlAqKlEvFqIlDqQvYvYcSvSvIvKvRqFhGpShKpAvHsMvEvRvLsEvEvVqNnKvEcIcDvTpTqSvThYdQdLdKdDpTvEsLvIlYvGqAqKlHvAqWlRlNqAaSqRlCdVlGqRnIvQcWsSnKqLeQaVeFaDeAaRqDvCdTaTdAqHvGsMvFlNvYvIvClNvHvVlKqYqAqTpNvKqGqNpLgRgSkAyIkTyIf...
CPRFLKVKNWETEVVLTDTLHLKSTLETGCTEYICMGSIMHPRPEDVATKDQLFPLAKEFIDQYYSSIKRFGSKAHMERLEEVNKEIDTTSTYQLKDTELIYGAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQGWKPPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFEWFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNILEEVAKKMNLDMRKT...
6PO9_3_k12
1
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8172
O95243
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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TTSFRDKKKFATVHGKQMAYIEEGTGDPIVFLHGNPMSSYLWRNIMPHLAGKGRLIAPDLIGMGDSDKLDNSGPDSYTFAEHCTYLFALLEQLGVTENVTLVIHDWGSGLGFHWAHTHSDAVKGIAFMEAIVETRESWDAFPERAREMFQALRSPAGEEMVLEKNLFVEALVPGSILRDLTEEEMNEYRRPFANAGEDRRPTLTFPRQVPIEGQPKDVTELVDAYVDWLGQTSIPKLFINADPGVLITGEVRDRVRSWPNLTEVTVAGLHFIQEDSPDEIGAAVRDWHASL
4C6H_1_k12
0
-2.6
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s713
P41182
[CH1][Branch2][Ring1][Ring1][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][CH2][NH0][Branch1][C][H][H][Branch2][Ring1][=Branch1][OH0][C@H1][OH0][C@@H1][Ring1][Ring1][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][CH2][OH0][CH1][Branch1][Ring1][OH0][H][CH2][CH2][CH2][CH2...
CCCC=CCCCCCCCCCCCC(O)OCC(CO[P@@](=O)(O)OCCN)O[C@H]1O[C@@H]1CCCCCCCCCCCCCCC
AdPpNvIvRqKcSpHdPpLpLsKvMvIvNcNcSpLqIwDqLpPwAaPfSpNqIaSdAlWlWvNlFlGlSvLvLlAvVvClLlMvTlQlIlLvTlGvLvLvLlAvMvHqYaTdAqDaTlSvLcAqFlSvSsVlAvHcTlCcRpNpVpQvYcGsWvLlIsRvNlLcHnAvNlGsAlSvFlFnFvIvCsIlFvLsHnIvGlRvGcLlYfYlGvSvYcLlYlKpEvTlWqNvTlGsVlIvLlLvLvTlLsMvAlTlAvFlVlGvYlVlLrPsWqGfQlMlSsFfWvGvAcTfVvIvTlNlLlFqScAlIvPpYdIcGgHpTvLc...
APNIRKSHPLLKMINNSLIDLPAPSNISAWWNFGSLLAVCLMTQILTGLLLAMHYTADTSLAFSSVAHTCRNVQYGWLIRNLHANGASFFFICIFLHIGRGLYYGSYLYKETWNTGVILLLTLMATAFVGYVLPWGQMSFWGATVITNLFSAIPYIGHTLVEWAWGGFSVDNPTLTRFFALHFLLPFAIAGITIIHLTFLHESGSNNPLGISSDSDKIPFHPYYSFKDILGLTLMLTPFLTLALFSPNLLGDPENFTPANPLVTPPHIKPEWYFLFAYAILRSIPNKLGGVLALAASVLILFLIPFLHKSKQRTMTFRPL...
1BCC_2_k12
1
-7.6
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P12044
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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5BOR_1_k12
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174
Q8IZT8
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6IX5_1_k12
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Q86WV6
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3O36_1_k12
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8117
Q10752
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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5ZIT_2_k12
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92964135
O54438
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N[C@@H]1C=C(CO)C[C@H](O)[C@H]1O
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1UA7_1_k12
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s132
O06543
[P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Branch1][=C][OH0][CH2][C@@][Branch1][C][CH3][Branch1][C][CH3][C@@H1][Branch1][Ring1][OH0][H][CH0][Branch2][Ring2][O][NH0][Branch1][C][H][CH2][CH2][CH0][Branch2][Ring1][S][NH0][Branch1][C][H][CH2][CH2][SH0][CH0][=Branch1][C][=OH0][C@H1][Branch1][C][CH3][CH0][=CH1]...
CC(C)Cc1ccc([C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H](N3CNC4=C(N)NCNC43)[C@H](O)[C@@H]2OP(=O)(O)O)cc1
AdGaPpLlSaGpLaReVeVeEeLaAdGdIdGfPqGrPlHqAlAlMlIqLsGlDlLrGhAyDaVyVeRyIeDdRaPpIlSdRpDpAqMsLnRfNrRyRfIyVaTyAaDdLlKqSdDpQvGrLvEvLlAvLlKlLsIlAlKlAhDqVeLyIeEdGeYdRqPqGcVpTcEvRvLsGqLnGdPpEvEsCsAcKvVsNhDqRnLyIeYyAqRyMfTyGaWaGwQnTdGdPpRcSsQrQpAdGdHdDqIvNvYlIcSvLpNqGlIrLqHlAqIaGdRaGlDvEdRgPgVdPdPpLdNsLcVlGqDrFpGqGlGtSnMvFqLsLnVv...
AGPLSGLRVVELAGIGPGPHAAMILGDLGADVVRIDRPISRDAMLRNRRIVTADLKSDQGLELALKLIAKADVLIEGYRPGVTERLGLGPEECAKVNDRLIYARMTGWGQTGPRSQQAGHDINYISLNGILHAIGRGDERPVPPLNLVGDFGGGSMFLLVGILAALWERQSSGKGQVVDAAMVDGSSVLIQMMWAMRATGMWTDTRGANMLDGGAPYYDTYECADGRYVAVGAIEPQFYAAMLAGLGLDAAELPPQNDRARWPELRALLTEAFASHDRDHWGAVFANSDACVTPVLAFGEVHNEPHIIERNTFYEANGGW...
2GCE_1_k12
1
-8.9
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1272738
P84155
[NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH1][=CH0][Branch1][P][CH0][Branch1][=N][NH0][Branch1][C][H][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][=OH0][NH0][Branch1][C][H][CH0][Ring2][Ring1][Ring1][=OH0]
O=C(O)CCNC(=O)c1cc(=O)[nH]c(=O)[nH]1
MdRaTkHkSkLkRkYkFkRkLkGaVkSqDaPdIdHpGvVdPfErFiIkSmVwGiYdViDhSpHaPtIaTwTiYaDtSpVvTvRlQwKiEdPgRpAdPpWlMnApEvNpLdAdPpDvHvWrEvRvYvTsQvLvLvRvGvWvQvQvMvFqKnVvEvLvKvRlLlQcRvHvYvNvHdSdGdSmHkTmYkQmRkMmIwGmCkEmLqLhEpDvGrSdTiTdGiFwLiQfYmAdYiDnGpQhDtFaLwItFaNdKlDvTvLlSfWiLdAgVpDdNvVsAsHvTvIvKrQvAvWvEvAvNvQsHvEvLsLvYvQrKsNcWcLrEpEp...
MRTHSLRYFRLGVSDPIHGVPEFISVGYVDSHPITTYDSVTRQKEPRAPWMAENLAPDHWERYTQLLRGWQQMFKVELKRLQRHYNHSGSHTYQRMIGCELLEDGSTTGFLQYAYDGQDFLIFNKDTLSWLAVDNVAHTIKQAWEANQHELLYQKNWLEEECIAWLKRFLEYGKDTLQRTEPPLVRVNRKTALFCKAHGFYPPEIYMTWMKNGEEIVQEIDYGDILPSGDGTYQAWASIELDPQSSNLYSCHVEHSGVHMVLQVPQNIDQPTEMTATEGAIVQINCTYQTSGFNGLFWYQQHAGEAPTFLSYNVLDGLEE...
6PVC_2_k12
1
-7.5
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679
Q8CM25
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
SdGaFdRdKqMdAaFpPdScGvKlVqElGlCqMwVkQwVkTaCaGdThTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVnIlCpTdSlEvDcMqLqNpPhNpYsEvDvLsLcIvRvKdSdNlHvNrFiLwViQgAdGpNhVdQtLwRrVfIdGdHwSdMdQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsThPwKaYeKaFfVdRaIdQdPaGlQaTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQiCwAgMqRwPnNlFrTwIiKqGdSdFhLdNrGrSsCfGqStVwGtFwNdIdDdYpDtCyViShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
7GDP_1_k12
0
-1.8
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8172
P51857
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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5XG4_1_k12
0
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753
Q9Y233
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5SKP_2_k12
0
-3.2
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4368997
P22509
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NC1NC(=O)C2=C(NC[C@H](CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)N2C=O)N1
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9BOW_2_k12
1
-10.1
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1567
Q9NPB1
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
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6G2L_1_k12
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s712
P0ABN4
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CCCCCCCCC=CCCCCCC(=O)OC[C@@H](O)CO
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4UYO_1_k12
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s31
P0DTC1
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CN1C2=C(NC[C@H]1CNc1ccc(C(N)=O)cc1)NC(N)N[C@H]2O
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PLRVPPSAPARLVVLASGTGSLLRSLLDAAVGDYPARVVAVGVDRECRAAEIAAEASVPVFTVRLADHPSRDAWDVAITAATAAHEPDLVVSAGFMRILGPQFLSRFYGRTLNTHPALLPAFPGTHGVADALAYGVKVTGATVHLVDAGTDTGPILAQQPVPVLDGDDEETLHERIKVTERRLLVAAVAALATHGVTVVGRTATM
3DCJ_1_k12
1
-8.5
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s914
P55245
[CH1][=CH1][CH1][=CH1][CH1][CH0][Ring1][=Branch1][=CH0][Branch2][Branch1][=Branch2][CH0][=CH1][CH0][Branch1][O][NH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][CH2][CH3][H][=CH1][CH0][Branch2][Ring1][P][CH0][Branch2][Ring1][N][NH0][Branch1][C][H][CH2][CH0][=CH1][NH0][Branch1][#Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH0][...
CCC(=O)Nc1cc(C(=O)NCC2=CN(c3ccccc3C)NN2)cc(C2=C3C=CC=CC3NN2)c1
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7OVN_1_k12
1
-9.9
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s816
P0DTC1
[CH1][NH0][Branch1][C][H][CH1][Branch1][=Branch2][NH0][Branch1][C][H][CH1][=CH1][Ring1][Branch2][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH0][Branch1][O][OH0][CH2][CH2][NH0][CH2][CH2][CH2][CH2][Ring1][Branch1][CH0][=Branch1][Ring2][=CH1][Ring1][=C][CH2][OH0][CH2][CH1][=CH1][CH2][OH0][CH2][CH0][=CH1][CH0][Ring2][Ring2][Rin...
C1=CCOCc2cc(ccc2OCCN2CCCC2)NC2NC=CC(N2)c2cccc(c2)COC1
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8BPV_1_k12
1
-12.1
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311
P05024
[C@@][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][OH0][H]
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6THT_2_k12
0
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753
Q9H9B1
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4J9W_1_k12
0
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444205
P01008
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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1AZX_6_k12
0
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2724170
P19582
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92332561
P05979
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4Q18_1_k12
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679
P95748
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
SdGaFdRdKqMdAaFdPdScGvKlVqElGlCqMwVkQwVkTaCaGpTpTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVnIlCpTdSpEvDcMqLaNpPhNdYsEvDvLsLvIvRvKdSdNqHvNsFmLwViQgAdGpNnVdQtLwRgVfIdGdHwSdMdQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsThPfKaYeKdFfVdRaIdQdPfGlQaTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQiCwAtMqRfPpNlFrTwIiKqGdSdFhLdNpGrSrCfGqStVwGtFwNdIdDdYdDrCyViShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTF
7GN8_1_k12
0
-1.9
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753
Q3Z323
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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GSGPEEEFGMSLIKHNSCVITTENGKFTGLGVYDRFVVVPTHADPGKEIQVDGITTKVIDSYDLYNKNGIKLEITVLKLDRNEKFRDIRRYIPNNEDDYPNCNLALLANQPEPTIINVGDVVSYGNILLSGNQTARMLKYSYPTKSGYCGGVLYKIGQVLGIHVGGNGRDGFSAMLLRSYFT
6FFN_2_k12
0
-3.8
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