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
8117
P24941
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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6TN6_4_k12
0
-2.6
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24860533
P0A988
[CH0][Branch1][Ring2][OH0][CH2][CH3][=CH1][CH0][Branch2][Ring1][=Branch1][CH2][C@H1][SH0][CH0][=Branch1][C][=SH0][NH0][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH0][Ring1][O][=OH0][=CH0][Branch1][C][BrH0][CH0][Branch1][C][BrH0][=CH0][Ring2][Ring1][Branch2][OH0][H]
CCOc1cc(C[C@H]2SC(=S)N(CC(=O)O)C2=O)c(Br)c(Br)c1O
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MKFTVEREHLLKPLQQVSGPLGGRPTLPILGNLLLQVADGTLSLTGTDLEMEMVARVALVQPHEPGATTVPARKFFDICRGLPEGAEIAVQLEGERMLVRSGRSRFSLSTLPAADFPNLDDWQSEVEFTLPQATMKRLIEATQFSMAHQDVRYYLNGMLFETEGEELRTVATDGHRLAVCSMPIGQSLPSHSVIVPRKGVIELMRMLDGGDNPLRVQIGSNNIRAHVGDFIFTSKLVDGRFPDYRRVLPKNPDKHLEAGCDLLKQAFARAAILSNEKFRGVRLYVSENQLKITANNPEQEEAEEILDVTYSGAEMEIGFN...
3D1G_1_k12
2
-6.2
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444205
P05164
[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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1D5L_4_k12
0
-4.3
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s942
P0C0Y9
[CH2][Branch2][Ring2][Branch2][CH2][CH0][=Branch2][Ring2][C][=CH1][CH2][CH2][CH0][=Branch2][Ring1][#Branch2][=CH1][CH2][CH0][=CH0][Branch1][C][CH3][CH0][=Branch1][C][=OH0][CH0][Branch1][Ring1][OH0][CH3][=CH0][Branch1][Ring1][OH0][CH3][CH0][Ring1][N][=OH0][CH3][CH3][CH2][CH1][Branch1][C][CH3][CH2][CH2][CH2][CH1][Branch1...
COC1=C(OC)C(=O)C(CC=C(C)CCC=C(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)=CCC=C(C)C)=C(C)C1=O
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ALLSFERKYRVPGGTLVGGNLFDFWVGPFYVGFFGVATFFFAALGIILIAWSAVLQGTWNPQLISVYPPALEYGLGGAPLAKGGLWQIITICATGAFVSWALREVEICRKLGIGYHIPFAFAFAILAYLTLVLFRPVMMGAWGYAFPYGIWTHLDWVSNTGYTYGNFHYNPAHMIAISFFFTNALALALHGALVLSAANPEKGKEMRTPDHAATFFRDLVGYSIGTLGIHRLGLLLSLSAVFFSALCMIITGTIWFDQWVDWWQWWVKLPWWANIPGGINGDIFSQVQVRGPADLGMTEDVNLANRSGVGPFSTLLGWFG...
3DUQ_3_k12
2
-6.6
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31275
P76077
[CH2][OH0][CH2][CH2][OH0][CH2][Ring1][=Branch1]
C1COCCO1
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MKGYLTFVLHTHIPYVRKHGKWPFGEEWVFEAISETYIPLLMEFERLRDSGVKFGIVINVTPVLAEQLTDEYMKKAFEEYMERKLKAMEEDLKSGKYDEKAVSYMLNYFRKVYDYWKAINGDIIGKLRELQDQGYVEVITSAATHGYLPLLGRDEAIRAQIANGVATYEKHFGMKPKGIWLPECAYRPAGEWELPGGRKVKRQGIEKFLEEFGLRYFFVESRLIDEGPASNVYGEVLIADTEKTTLRPYWIKGSNVAVFARNRETGHQVWSAHYGYPGDFWYREFHKKAPKSGGQYWRITSKEVGLGEKEFYDPDKAMER...
3N98_5_k12
0
-2.9
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46926550
P40111
[CH0][=Branch1][C][=OH0][Branch1][O][OH0][CH2][C@H1][Branch1][Ring1][OH0][H][CH2][OH0][H][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCC(=O)OC[C@H](O)CO
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PCQKINVKQIAARLLPPLYSLVFIFGFVGNMLVILILINYKRLKSMTDIYLLNLAISDLFFLLTVPFWAHYAAAQWDFGNTMCQLLTGLYFIGFFSGIFFIILLTIDRYLAVVHAVFALKARTVTFGVVTSVITWVVAVFASLPNIIFTRSQKEGLHYTCSSHFPYSQYQFWKNFQTLKIVILGLVLPLLVMVICYSGILKTLLREKKRHRDVRLIFTIMIVYFLFWAPYNIVLLLNTFQEFFGLNNCSSSNRLDQAMQVTETLGMTHCCINPIIYAFVGEEFRNYLLVFFQMKKYTCTVCGYIYNPEDGDPDNGVNPGT...
4MBS_1_k12
0
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8QIH_1_k12
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753
P14779
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4QWB_2_k12
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6503
P13482
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6X11_1_k12
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753
Q9Z3Z9
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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HRSDAAVIVVGAGPAGMMLAGELRLAGVEVVVLERLVERTGESRGLGFTARTMEVFDQRGILPRFGEVETSTQGHFGGLPIDFGVLEGAWQAAKTVPQSVTETHLEQWATGLGADIRRGHEVLSLTDDGAGVTVEVRGPEGKHTLRAAYLVGCDGGRSSVRKAAGFDFPGTAATMEMYLADIKGVELQPRMIGETLPGGMVMVGPLPGGITRIIVCERGTPPPPSWHEVADAWKRLTGDDIAHAEPVWVSAFGNATRQVTEYRRGRVILAGDSAHIHLPAGGQGMNTSIQDAVNLGWKLGAVVNGTATEELLDSYHSERH...
2QA1_1_k12
0
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24771812
758666
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O=P(O)(O)OC[C@H]1O[C@@H](O[P@@](=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]1O
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TQRLRIAIQKKGRLSQECQELLKKCGVKFNIMGERLVVHSLNMPIDLLLVRDDDIPGLIMDGVVDLGFVGENVLEETRLDRLALNQRNEFTTLRRMDFGGCRLSIAIEKDAEYRGPQDLNGKRIATTYPQLLKAYMDRQGVDFSTCMLTGSVEVAPRAGLADAIADLVSTGATLEANGLKEVEVIFESKATLIQRPGAFAADKAALIDKLLTRMHGVQQAKESKYIMLHVEKLAQIKTLLPGAEDPTVLPLVAVHMVSSENLFWETMEQLKALASSILVLPIEKMMEQTQRLRIAIQKKGRLSQECQELLKKCGVKFNIM...
7DAH_2_k12
2
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5276454
P30419
[CH1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH0][OH0][C@H1][Branch1][P][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][CH0][Branch1][Ring1][OH0][H][=CH1][Ring1][#Branch2][C@@H1][Branch2][Ring1][#Branch2][OH0][CH0][=Branch1][C][=OH0][CH0][=CH1][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][Ring1][OH0][H][CH0][Branch1][Ring1]...
O=C(O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1)c1cc(O)c(O)c(O)c1
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PFTADKGKCGLPEIFDPPEELERKVWELARLVWQSSSVVFHTGAGISTASGIPDFRGPHGVWTMEERGLAPKFDTTFESARPTQTHMALVQLERVGLLRFLVSQNVDGLHVRSGFPRDKLAELHGNMFVEECAKCKTQYVRDTVVGTMGLKATGRLCTVACRGELRDTILDWEDSLPDRDLALADEASRNADLSITLGTSLQIRPSGNLPLATKRRGGRLVIVNLQPTKHDRHADLRIHGYVDEVMTRLMKHLGLEIPAWDGPRVLERALPPLPRPPTPKLE
6QCJ_2_k12
1
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753
P11021
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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AGAADRVRILSEALPYLQQFAGRTVVVKYGGAAMKQEELKEAVMRDIVFLACVGMRPVVVHGGGPEINAWLGRVGIEPQFHNGLRVTDADTMEVVEMVLVGRVNKDIVSRINTTGGRAVGFCGTDGRLVLARPHDQEGIGFVGEVNSVNSEVIEPLLERGYIPVISSVAADENGQSFNINADTVAGEIAAALNAEKLILLTDTRGILEDPKRPESLIPRLNIPQSRELIAQGIVGGGMIPKVDCCIRSLAQGVRAAHIIDGRIPHALLLEIFTDAGIGTMIVGSGYAGAADRVRILSEALPYLQQFAGRTVVVKYGGAAM...
2V5H_2_k12
0
-3.8
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s125
A0A348HAY2
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CC1=C(O)C(C)NC=C1COP(=O)(O)O
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7RW3_1_k12
2
-5.9
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64960
P03366
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O
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5TXN_1_k12
0
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14257
Q9HZU0
[CH2][Branch1][=Branch1][CH2][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH3]
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7PZF_1_k12
0
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s328
P22756
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NC1NC(=O)C2=C(N1)N([C@@H]1O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]1O)CN2
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1RNC_1_k12
1
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s719
P9WNY5
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CC1NC=C(Cn2c(=O)c3cc(S(=O)(=O)NC4(C)CC4)ccc3n(C)c2=O)S1
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6HMK_2_k12
1
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753
D4Z2G1
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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8B5K_1_k12
0
-3.4
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753
Q7LYW7
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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SMEGILDFSNDLDIALLDQVVSTFYQGEGVQQKQAQEILTKFQDNPDAWEKVDQILQFSTNPQSKFIALSILDKLITRKWKLLPNDHRIGIRNFVVGMIISMCQDDEVFKTQKNLINKSDLTLVQILKQEWPQNWPEFIPELIGSSSSSVNVCENNMIVLKLLSEEVFDFSAEQMTQAKALHLKNSMSKEFEQIFKLCFQVLEQGSSSSLIVATLESLLRYLHWIPYRYIYETNILELLSTKFMTSPDTRAITLKCLTEVSNLKIPQDNDLIKRQTVLFFQNTLQQIATSVMPVTADLKATYANANGNDQSFLQDLAMFL...
8HQ6_1_k12
0
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6503
P0DTD1
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NC(CO)(CO)CO
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6WLC_3_k12
0
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s94
Q9LBG2
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RFTDRVVLITGGGSGLGRATAVRLAAEGAKLSLVDVSSEGLEASKAAVLETAPDAEVLTTVADVSDEAQVEAYVTATTERFGRIDGFFNNAGIEGKQNPTESFTAAEFDKVVSINLRGVFLGLEKVLKIMREQGSGMVVNTASVGGIRGIGNQSGYAAAKHGVVGLTRNSAVEYGRYGIRINAIAPGAIWTPMVENSMKQLDPENPRKAAEEFIQVNPSKRYGEAPEIAAVVAFLLSDDASYVNATVVPIDGGQSAAY
1IY8_1_k12
1
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174
Q9UIF8
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
SdMvSvVdKdKdPdKdRdDdDcSpKcDvLlAvLlClSvMvIlLlTvEvMlEcTpHdEpDlAqWvPvFaLaLdPwVdNdLpKvLpVdPpGpYlKpKvVqIlKpKdPtMaDgFsSvTvIlRvEvKcLsSvSpGvQnYdPpNgLnEvTvFsAvLvDrVvRvLsVnFlDvNsCqEpTvFpNdEdDcDpSdDsIsGnRvAsGsHvNvMsRvKvYvFsEvKvKsWvTvDvTvFpKd
SMSVKKPKRDDSKDLALCSMILTEMETHEDAWPFLLPVNLKLVPGYKKVIKKPMDFSTIREKLSSGQYPNLETFALDVRLVFDNCETFNEDDSDIGRAGHNMRKYFEKKWTDTFK
4CUT_1_k12
0
-2.3
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174
P86624
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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SLVGTSRAIQQVRQMMQQVADTDASVLILGESGTGKEVVARNLHYHSKRREGPFVPVNCGAIPAELLESELFGHEKGAFTGAITSRAGRFELANGGTLFLDEIGDMPLPMQVKLLRVLQERTFERVGSNKTQNVDVRIIAATHKNLEKMIEDGTFREDLYYRLNVFPIEMAPLRERVEDIALLLNELISRMEHEKRGSIRFNSAAIMSLCRHDWPGNVRELANLVERLAIMHPYGVIGVGELPKKFRHVD
5EXP_1_k12
0
-2.4
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s876
P11797
[C@@][C@][C@][Ring1][Ring1][Branch2][Ring1][C][C@][Ring1][Ring2][Ring1][Ring1][CH0][=Branch1][C][=OH0][NH0][Branch1][C][CH3][CH0][Ring1][Branch2][=OH0][CH0][=Branch1][C][=OH0][NH0][Branch1][C][CH3][CH0][Ring1][#C][=OH0]
CN1C(=O)C23C4(C1=O)C21C(=O)N(C)C(=O)C341
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3A2G_2_k12
0
-4.8
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753
Q57556
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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LTQPPSVSVAPGQTARITCGGTNIGDISVHWYQQRPGQAPLVVVYDDSDRPSGIPERFSGSNSGNTATLTISRVEAGDEADYYCQVWDDSINAYVFGTGTKVTVLRTVAAPSVFIFPPSDSQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNRGE
4YHZ_1_k12
0
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16754
Q06187
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COc1cc2c(cc1OC)-c1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3
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7N54_1_k12
1
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s160
741405
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OC[C@H]1O[C@@H](CCCc2cccc3ccccc23)[C@@H](O)[C@@H](O)[C@@H]1O
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5ABZ_1_k12
1
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s442
Q80Z29
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3G8E_1_k12
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168475478
P25774
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9GJ2_1_k12
1
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176
Q5F6E9
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6LBV_5_k12
0
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8117
Q04609
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1Y89_2_k12
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971
A4WBR1
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5V0T_3_k12
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s226
P09211
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NC1=CCN([C@H]2CC[C@H](COP(O)O)O2)C(=O)N1
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6CTP_1_k12
2
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2RI8_1_k12
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1HJ6_2_k12
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174
P03367
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6EIN_1_k12
0
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444205
Q9IGQ6
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3BEQ_3_k12
0
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8117
P07206
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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5YNA_4_k12
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753
Q72QL9
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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SGISEVRSDRDKFVIFLDVKHFSPEDLTVKVQEDFVEIHGKHNERQDDHGYISREFHRRYRLPSNVDQSALSCSLSADGMLTFSGPKIPSGVDAGHSERAIPVSR
3L1E_1_k12
0
-2.6
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75573
Q9HX08
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4ZAF_2_k12
0
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5281
P41595
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4NC3_5_k12
2
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92209568
P09651
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2ZZ7_2_k12
1
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Q5R7D3
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OC[C@@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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2QT6_4_k12
0
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8117
Q9UIC8
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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4HLK_1_k12
0
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s641
P42866
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NC1=C2C(c3ccc(F)cc3)=CNC2NC(N)N1
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4CM4_3_k12
1
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174
128865
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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8Q8I_1_k12
0
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s201
Q6WZB0
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O=C(CC1=CC=CNC1)NC1NN[C@H](N2CCC(NC3NN[C@@H](NC(=O)CC4=CNCC=C4)S3)CC2)S1
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6UME_1_k12
1
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164575891
P29422
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CC(C)(C)NC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1C(=O)N[C@H](CO)C[C@@H]1CCNC1=O)C(C)(C)C
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SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLAGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ
7S73_1_k12
1
-8
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Q9I398
[CH3][C@@H1][Branch1][C][CH3][OH0][H]
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444205
Q9R1E6
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Q4D3W2
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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DLDNLKLLELIGRGRYGAVYKGSLDERPVAVKVFSFANRQNFINEKNIYRVPLMEHDNIARFIVGDERVTADGRMEYLLVMEYYPNGSLCKYLSLHTSDWVSSCRLAHSVTRGLAYLHTELPRGDHYKPAISHRDLNSRNVLVKNDGTCVISDFGLSMRLTGNRLVRPEVGTIRYMAPEVLEGAVNLRDCESALKQVDMYALGLIYWEIFMRCTDLFPGESVPEYQMAFQTEVGNHPTFEDMQVLVSREKQRPKFPEAWKENSLAVRSLKETIEDCWGQDAEARLTAQCAEERMAELMMIWESLDLDNLKLLELIGRGRY...
6UNP_1_k12
0
-2.3
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s606
P29736
[CH2][CH2][NH0][Branch2][Ring1][Branch1][CH0][=Branch1][C][=OH0][CH2][CH0][=CH1][CH0][Branch1][=Branch1][CH0][=Branch1][C][=OH0][CH3][=CH1][CH1][=CH1][Ring1][=Branch2][C@H1][Branch2][Ring1][Branch1][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][C@H1][CH1][=CH1][CH1][=CH0][Branch1][C][BrH0][NH0][Ring1][#Branch1][H][CH2][R...
CC(=O)c1cccc(CC(=O)N2CCC[C@H]2C(=O)N[C@H]2C=CC=C(Br)N2)c1
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ILGGREAEAHARPYMASVQLNGAHLCGGVLVAEQWVLSAAHCLEGKVQVLLGAHSLSQPEPSKRLYDVLRAVPHPDSQPDTIDHDLLLLQLSEKATLGPAVRPLPWQRVDRDVAPGTLCDVAGWGIVNHAGRRPDSLQHVLLPVLDRATCNTERLMCAESNRRDSCKGDSGGPLVCGGVLEGVVTSGSRVCGNRKKPGIYTRVASYAAWIDSVLASA
8DEA_1_k12
1
-8.8
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753
P09147
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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PKSLNFYVITISTSRYEKLLKKEPIVDESGDIIKQLLIENGHKIIGYSLVPDDKIKILKAFTDALSIDEVDVIISTGGTGYSPTDITVETIRKLFDREIEGFSDVFRLVSFNDPEVKAAAYLTKASAGIIGKKIVYLLPGSPDAVKLALKELILPEVGHLVYLVRS
3IWT_2_k12
0
-3.7
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174
P25792
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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2I3Y_1_k12
0
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s94
P05649
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1GEG_3_k12
1
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s661
P42212
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2OB0_1_k12
1
-9
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s657
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7ZBH_1_k12
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6503
P13835
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NC(CO)(CO)CO
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2NUD_2_k12
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5232593
Q99289
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1]
C1=CNCN1
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AVPMDTISGPWGNNGGNFWSFRPVNKINQIVISYGGGGNNPIALTFSSTKADGSKDTITVGGGGPDSITGTEMVNIGTDEYLTGISGTFGIYLDNNVLRSITFTTNLKAHGPYGQKVGTPFSSANVNEIVGFLGRSGYYVDAIGTYNRH
1OUW_3_k12
0
-2.9
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1122563
Q460N5
[CH0][Branch1][#Branch2][NH0][Branch1][=Branch1][CH0][Branch1][C][CH3][=OH0][H][=CH1][CH1][=CH1][CH0][Branch1][N][NH0][Branch1][Branch2][CH0][=Branch1][C][=OH0][CH2][OH0][CH3][H][=CH1][Ring2][Ring1][C]
COCC(=O)Nc1cccc(NC(C)=O)c1
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MFYGTVSSPDSGVYEMKIGSIIFQVASGDITKEEADVIVNSTSNSFNLKAGVSKAILECAGQNVERECSQQAQQRKNDYIITGGGFLRCKNIIHVIGGNDVKSSVSSVLQECEKKNYSSICLPAIGTGNAKQHPDKVAEAIIDAIEDFVQKGSAQSVKKVKVVIFLPQVLDVFYANMKKREG
5QIA_2_k12
2
-6.2
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8117
P54635
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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MLVLGLNGNFSAADTDVVPQLGEVFFHDSAASLIRDGELVAAVEEERLNRIKKTTKFPLNAVRECLALAGARPEDVDAVGYYFPENHIDTVLNHLYTEYPRAPLRYSRELIRQRLKEGLGWDLPDEKLVYVPHHEAHAYSSYLHSGMDSALVLVLDGRGELHSGTVYRAEGTRLEKLADYPVPKSLGGLYLNATYLLGYGFGDEYKVMGLAPWGNPETYRDTFAKLYTLQDNGEYELHGNIMVPNLVSPLFYAEGFRPRRKGEPFTQAHRDFAAALQETVEKIVLHILEYWAKTSGHSRLCFGGGVAHNSSLNGLILKSG...
7VYJ_3_k12
0
-4
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5288048
Q6XHI1
[CH2][C@H1][Branch1][C][FH0][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][CH2][OH0][Ring1][O]
O[C@H]1[C@H](O)COC[C@@H]1F
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ASTDYWQNWTDGGGIVNAVNGSGGNYSVNWSNTGEFVVGKGWTTGSPFRTINYNAGVWAPNGNGYLTLYGWTRSPLIEYYVVDSWGTYRPTGTYKGTVKSDGGTYDIYTTTRYNAPSIDGDRTTFTQYWSVRQSKRPTGSNATITFTNHVNAWKSHGMNLGSNWAYQVMATEGYQSSGSSNVTVW
3VZN_1_k12
0
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119411
P20789
[PH0][Branch1][=Branch2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][Branch1][=Branch2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H]
O=C(O)CCP(CCC(=O)O)CCC(=O)O
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TSESDTAGPNSDLDVNTDIYSKVLVTAIYLALFVVGTVGNSVTLFTLARSTVHYHLGSLALSDLLILLLAMPVELYNFIWVHHPWAFGDAGCRGYYFLRDACTYATALNVASLSVERYLAICHPFKAKTLMSRSRTKKFISAIWLASALLAIPMLFTMGLQNRSADGTHPGGLVCTPIVDTATVKVVIQVNTFMSFLFPMLVISILNTVIANKLTVMVPGRVQALRHGVLVLRAVVIAFVVCWLPYHVRRLMFCYISDEQWTTFLFDFYHYFYMLTNALAYASSAINPILYNLVNIFEMLRIDEGLRLKIYKDTEGYYTI...
5T04_2_k12
0
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171149122
P0A433
[C@H1][Branch2][Ring1][=Branch1][C@H1][Branch1][Ring2][CH2][OH0][H][NH0][Branch1][N][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH3][H][Branch1][Ring1][OH0][H][CH1][=CH1][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCCCC=C[C@H](O)[C@H](CO)NC(=O)CCCCCCC
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GYITGDMKEFANWLKDKPQALQFVDWVLRGISQVVFVSNPISGILILVGLLVQNPWCALNGCVGTVVSTLTALLLSQDRSAITAGLQGYNATLVGILMAIYSDKGNYFWWLLFPVSAMSMTCPVFSSALNSVLSKWDLPVFTLPFNMALSMYLSATGHYNPFFPSTLITPVTSVPNVTWPDLSALQLLKSLPVGVGQIYGCDNPWTGGIFLGAILLSSPLMCLHAAIGSLLGIIAGLSLSAPFEDIYAGLWGFNSSLACIAIGGTFMALTWQTHLLALACALFTAYLGASMSHVMAVVGLPSGTWPFCLATLLFLLLTTK...
4EZD_4_k12
2
-5.4
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s685
P00396
[C@H1][Branch2][Ring1][Branch2][CH2][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][Branch2][Ring1][Branch2][CH2][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH1][=CH1][CH2][CH2][CH1][=CH1][CH2][CH2][CH1][=CH1][CH2][CH2][CH2][CH3][OH0][CH0][=Branch1][C]...
CCCCC=CCCC=CCCC=CCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
MdFvIcNcRpWqLvFqSwTlNfHlKlDsIqGlTvLlYlLqLvFqGqAlWvAlGvMvVvGlTlAvLlSvLlLvIlRlAvElLlGqQfPfGdTgLdLvGvDdDlQlIlYnNlVqVsVqTqAsHsAvFcVsMcIqFlFgMhVqMvPsInMlIcGrGrFcGvNsWqLpVpPcLlMqIqGqAhPfDgMwApFrPsRrMvNnNsMvSlFrWvLlLlPvPvSlFvLvLlLlLvAvSlSvMvVpEdApGaAqGsTqGhWnTlVcYfPpPpLcAnGaNcLpAvHdAnGdAcSnVsDvLsTnIlFvSsLlHvLsAsGlVvSsSlIlLsGs...
MFINRWLFSTNHKDIGTLYLLFGAWAGMVGTALSLLIRAELGQPGTLLGDDQIYNVVVTAHAFVMIFFMVMPIMIGGFGNWLVPLMIGAPDMAFPRMNNMSFWLLPPSFLLLLASSMVEAGAGTGWTVYPPLAGNLAHAGASVDLTIFSLHLAGVSSILGAINFITTIINMKPPAMSQYQTPLFVWSVMITAVLLLLSLPVLAAGITMLLTDRNLNTTFFDPAGGGDPILYQHLFWFFGHPEVYILILPGFGMISHIVTYYSGKKEPFGYMGMVWAMMSIGFLGFIVWAHHMFTVGMDVDTRAYFTSATMIIAIPTGVKV...
2EIJ_4_k12
2
-5.9
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753
Q2T095
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
MdLkRdEkFdSfFlYvDpVfPdPdAdHfVfPfPdVkSdEqPwLfEfIpAaCkYwSwLaSdRlDvRgEdLiLdLrDdDcSqKlLaSkYeYfYdPaPfPdLaFqSdDfLlNlTqGpFvPpNvRlFeHsPfPaKdSqDfPwDdPfIlSvIvVvKvDvVvLcMvTvKvGpIhQdMdNqSfSaFeLeTeWaRlGvLvIlTlKcIqMlCcAvPvLvDcPlRqNaHkWdEkTkYkLwVfMqDaPpTvSrGrIhIiMyMiEiEgRgTdRgSgEpTvSsYvAcNrQrDpRsMvCnYsWlGqYlKsFrElAqIlSgTiLaPsEdIpWpDv...
MLREFSFYDVPPAHVPPVSEPLEIACYSLSRDRELLLDDSKLSYYYPPPLFSDLNTGFPNRFHPPKSDPDPISIVKDVLMTKGIQMNSSFLTWRGLITKIMCAPLDPRNHWETYLVMDPTSGIIMMEERTRSETSYANQDRMCYWGYKFEAISTLPEIWDACSRDQIEQRDNQDVVPDEQYCSIVKINIGKSKLILAGEVDCIWDKKPCSENPNLHYVELKTSKKYPLENYGMRKKLLKYWAQSFLLGIGRIIIGFRDDNGILIEMKELFTHQIPKMLRPYFKPNDWTPNRLLVVLEHALEWIKQTVKQHPPSTEFTLSY...
3FQD_1_k12
0
-2.6
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753
P26827
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
NdPvElSlAvDvLlRvAvLlAlKvHlLlYlDvSqYlIvKvSlFdPvLqTfKlAvKnAlRvAcIqLvTvGvKpTpTvDdKdShPaFqVeIaYeDaMdNvSsLvMvMvGcEvDvKvIdKvFqKpHaKpEpVpAlIlRrIvFvQrGrCvEqFvRvSlVvEvAqVlQvEsIvTlEsYsAlKvSsIqPpGlFlVvNvLaDdLvNvDlQnVvTlLlLsKlYlGqVsHlElIlIvYlTlMrLqAlSsLqMdNdKlDfGfVgLqIdSdEsGnQnGhFtMyTgRlEnFsLqKlSpLdRdKpPpFrGnDcFlMcEvPlKsFsEvFlAsVh...
NPESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLMMGEDKIKFKHKEVAIRIFQGCEFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLHPLLQEIYKDLY
7CXG_1_k12
0
-3.3
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8GT2_1_k12
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5HUI_2_k12
1
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444205
P05979
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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1IGX_2_k12
0
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s712
P95607
[C@H1][Branch1][Branch2][CH2][OH0][PH0][Branch1][C][H][H][Branch2][Ring1][#Branch1][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][CH2][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COP)COC(=O)CCCCCCCCCCCCC
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3HJS_1_k12
0
-4.1
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2GQP_3_k12
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753
Q9ZGH7
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OCC(O)CO
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5C8X_1_k12
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6503
Q8IUQ4
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NC(CO)(CO)CO
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4C9Z_2_k12
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6JLK_8_k12
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284
Q5DRA8
[CH1][=Branch1][C][=OH0][OH0][H]
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2HU2_1_k12
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174
P18946
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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8QT3_1_k12
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867
P9WFY1
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6UB9_3_k12
0
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s732
P00808
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CC(=O)N[C@H](C=O)CONC(CCC(=O)O)C(=O)O
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2X71_2_k12
2
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s598
P29274
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COc1ccc(O)c2c1NC(C)=C(C)N2
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5G44_4_k12
2
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12977
P06276
[PH0][Branch1][Ring2][OH0][CH2][CH3][Branch1][Ring2][OH0][CH2][CH3][OH0][H]
CCOP(O)OCC
DdIdIwIfAaTaKpNqGgKiVeRdGwMdQwLdTdVdFpGnGfTiVkTtAkFqLaGwIdPaYaAfQpPlPqLaGqRlLsRqFqKfKaPtQhSgLdTdKgWdSyDdIyWhNyArTyKdYhAdNaSaCeCdQaNdIaDdQpSpFdPpGpFfHcGlSrEvMlWfNaPdNpThDhLySdEsDrCfLwYtLkNmVkWmIaPaApPvKqPaKqNaAaTaVeLeIeWeIdYeGdGdHlFlQgTdGgTdScSpLrHpVlYnDdGqKnFvLlAcRhVqElRrVhImVyVmSyMtNhYfRhVgGfAcLsGqFaLqAdLdPfGpNdPrEsAh...
DIIIATKNGKVRGMQLTVFGGTVTAFLGIPYAQPPLGRLRFKKPQSLTKWSDIWNATKYANSCCQNIDQSFPGFHGSEMWNPNTDLSEDCLYLNVWIPAPKPKNATVLIWIYGGHFQTGTSSLHVYDGKFLARVERVIVVSMNYRVGALGFLALPGNPEAPGNMGLFDQQLALQWVQKNIAAFGGNPKSVTLFGESAGAASVSLHLLSPGSHSLFTRAILQSGSFNAPWAVTSLYEARNRTLNLAKLTGCSRENETEIIKCLRNKDPQEILLNEAFVVPYGTPLSVNFGPTVDGDFLTDMPDILLELGQFKKTQILVGVN...
2XMD_3_k12
0
-4.1
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174
P00157
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
GdPaLaGdSdMlEvDvFlVcRvQpCpFaNdPpMlIlVlEvLlAlEcKvAvMqKvElYvGpEhDhPcKnIvEpTvNlKvFsAvAvIsCsTlHvLvEvVlClFvMlYlSqDpFqHwFwIqDdEpRvGrEhSiIdIgVdEpSdGpDdPdNdApLrLtKhHrRqFkEdIfIlEpGsRdDdRpIvMvAsWvTvVvVqNvSvIlCcNvTvTvGvVpEhKgPwKpFdLrPaDgLmYaDgYnKnEvNgRaFtIeEhIeGaVeTaRlRdEdVaHvIvYvYvLvEvKvAcNvKvIgKvSpEvKrTyHkIyHwIyFaSyFqTqGgEdEiMd...
GPLGSMEDFVRQCFNPMIVELAEKAMKEYGEDPKIETNKFAAICTHLEVCFMYSDFHFIDERGESIIVESGDPNALLKHRFEIIEGRDRIMAWTVVNSICNTTGVEKPKFLPDLYDYKENRFIEIGVTRREVHIYYLEKANKIKSEKTHIHIFSFTGEEMATKADYTLDEESRARIKTRLFTIRQEMASRSLWDSFRQSER
4M5R_1_k12
0
-2.9
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1045
P0A4T3
[CH2][Branch1][#Branch1][CH2][NH0][Branch1][C][H][H][CH2][CH2][NH0][Branch1][C][H][H]
NCCCCN
VdTdRdIdNdQdQpTdEdCdPdSpSaVlHvDcLcVlSvCpWvGhTlDaSqGfLfEkKkRkFkEkLwNfFfAlQfPfVdDdIpGpTpVqTdVpKvQlLvAqSvVlMqEvRlAqGvEwShLwRdQdNwSdAdEdLfGqIwHiTwLtKdFtDpRfSkLiLwViFdTgAsKtQmIiVmVmRmSgStVpSsVtMlLvHlEsAsVpHvPsMvLvEvLsMcRvSvHvNvItIhVtDqWkAmSkFmMkRiVkNgYaGaSaPlWpDpMpTvShEcTnSvDsIsMvAsHvEsYcArEsLvKcSvAvFaPvTqGkHdPwYdLwAaGdPdVr...
VTRINQQTECPSSVHDLVSCWGTDSGLEKRFELNFAQPVDIGTVTVKQLASVMERAGESLRQNSAELGIHTLKFDRSLLVFTAKQIVVRSSVSVMLHEAVHPMLELMRSHNIIVDWASFMRVNYGSPWDMTSETSDIMAHEYAELKSAFPTGHPYLAGPVDRDHCFYFVYDGIDRDPSSCRRENDVQINVYMYNVQAEQQLLVSHCAGEYETLRVSTHPFASFETNAVSAASDITKIVNGLLKKFYPERVLLVLLQDRDAQCGVMDRLEGFTVVHRGANHFGGGYVFHQATYARS
5TVM_3_k12
0
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s547
Q8DIQ1
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753
P28482
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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MNPSTTQARVVVDELIRGGVRDVVLCPGSRNAPLAFALQDADRSGRIRLHVRIDERTAGYLAIGLAIGAGAPVCVAMTSGTAVANLGPAVVEANYARVPLIVLSANRPYELLGTGANQTMEQLGYFGTQVRASISLGLAEDAPERTSALNATWRSATCRVLAAATGARTANAGPVHFDIPLREPLVPDPPLVTPPGRPAGKPWTYTPPVTFDQPLDIDLSVDTVVISGHGAGVHPNLAALPTVAEPTAPRSGDNPLHPLALPLLRPQQVIMLGRPTLHRPVSVLLADAEVPVFALTTGPRWPDVSGNSQATGTRAVTTGA...
6O0J_4_k12
0
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174
P11838
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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EKIIVSACLLGQPVRYDGQSKGIVSNWLDALGAEGRALAFCPEVAGGLPTPRPPAERQGEHVVTESGLDVTAEFDRGAELALGLCLAQGIRFALLKEGSPSCGSGRIYNGRFEGVSMAGEGKTTALLRRHGIQVFSEDQLPELALALSLVKEKIIVSACLLGQPVRYDGQSKGIVSNWLDALGAEGRALAFCPEVAGGLPTPRPPAERQGEHVVTESGLDVTAEFDRGAELALGLCLAQGIRFALLKEGSPSCGSGRIYNGRFEGVSMAGEGKTTALLRRHGIQVFSEDQLPELALALSLV
6Z92_1_k12
0
-2.8
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444205
Q9KEI9
[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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KTTLFCASDAKAYEKEVHNVWATHACVPTDPNPQEMVLANVTENFNMWKNDMVEQMHEDIISLWDESLKPCVKLTGGSAITQACPKVSFDPIPLHYCAPAGFAILKCNNKTFNGTGPCRNVSTVQCTHGIKPVVSTQLLLNGSLAEEEIIIRSENLTNNAKTIIVHLNESVNIVCTRPNNIRQAHCNINESKWNNTLQKVGEELAKHFPSKTIKFEPSSGGDLEITTHSFNCRGEFFYCNTSDLFNGTYRNGTYNHTGRSSNGTITLQCKIKQIINMWQEVGRAIYAPPIEGEITCNSNITGLLLLRDDTETFRPGGGDM...
8FM8_1_k12
2
-5.5
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753
Q08011
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5QBA_1_k12
0
-3.4
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90655273
Q08011
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OS(O)(O)CCN1CCOCC1
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5PXU_1_k12
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753
Q4R5B6
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3MMF_1_k12
0
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s122
U5T8F2
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7T7U_1_k12
1
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