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
O75581
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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8RBU_2_k12
0
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176
Q5RAN1
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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7X6F_2_k12
0
-2.1
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8117
P14061
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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3KH1_1_k12
0
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8117
P32951
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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DSISLSLINEGPSYASKVSVGSNKQQQTVIIDTGSSDFWVVDSNAQCGKGVDCKSSGTFTPSSSSSYKNLGAAFTIRYGDGSTSQGTWGKDTVTINGVSITGQQIADVTQTSVDQGILGIGYTSNEAVYDTSGRQTTPNYDNVPVTLKKQGKIRTNAYSLYLNSPSAETGTIIFGGVDNAKYSGKLVAEQVTSSQALTISLASVNLKGSSFSFGDGALLDSGTTLTYFPSDFAAQLADKAGARLVQVARDQYLYFIDCNTDTSGTTVFNFGNGAKITVPNTEYVYQNGDGTCLWGIQPSDDTILGDNFLRHAYLLYNLDA...
7AGE_2_k12
0
-2.8
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767
P15151
[CH0][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][H]
O=C(O)O
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GKLSLQDVAELIRARACQRVVVMVGAGISTPSGIPDFRSPGSGLYSNLQQYDLPYPEAIFELPFFFHNPKPFFTLAKELYPGNYKPNVTHYFLRLLHDKGLLLRLYTQNIDGLERVSGIPASKLVEAHGTFASATCTVCQRPFPGEDIRADVMADRVPRCPVCTGVVKPDIVFFGEPLPQRFLLHVVDFPMADLLLILGTSLEVEPFASLTEAVRSSVPRLLINRDLVGPLAWHPRSRDVAQLGDVVHGVESLVELLGWTEEMRDLVQRETGKL
3GLR_1_k12
0
-2.5
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444205
P24133
[CH2][C@H1][Branch1][#Branch2][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH3][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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5L0S_2_k12
0
-3.9
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174
P67963
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7FJK_2_k12
0
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174
P39900
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3WAY_1_k12
0
-2.6
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s124
O29689
[C@@H1][Branch1][N][CH2][OH0][P@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][OH0][C@@H1][Branch2][Ring1][=Branch1][NH0][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][CH1][=CH1][Ring1][O][C@H1][Branch1][Ring1][OH0][H][C@@H1][Ring2][Ring1][=Branch2][OH0][H]
NC1C=CN([C@@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)C(=O)N1
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ITYDLPVAIEDILEAKKRLAGKIYKTGMPRSNYFSERCKGEIFLKFENMQRTGSFKIRGAFNKLSSLTEAEKRKGVVACSAGNHAQGVSLSCAMLGIDGKVVMPKGAPKSKVAATCDYSAEVVLHGDNFNDTIAKVSEIVETEGRIFIPPYDDPKVIAGQGTIGLEIMEDLYDVDNVIVPIGGGGLIAGIAIAIKSINPTIKVIGVQAENVHGMAASYYTGEITTHRTTGTLADGCDVSRPGNLTYEIVRELVDDIVLVSEDEIRNSMIALIQRNKVITEGAGALACAALLSGKLDSHIQNRKTVSIISGGNIDLSRVSQ...
2GN2_1_k12
2
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5288845
P00327
[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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6OA7_1_k12
0
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445395
P03372
[NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH0][=CH0][Ring1][#Branch2][NH0][Branch2][Ring1][=N][CH2][C@@H1][Branch2][Ring1][=Branch1][C@@H1][Branch1][P][C@@H1][Branch1][N][CH2][OH0][P@@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][OH0][H][OH0][H][OH0][H][CH0][=CH0][Branch1]...
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4EEU_1_k12
1
-10.3
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679
P21589
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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6TVE_1_k12
0
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31275
P26369
[CH2][OH0][CH2][CH2][OH0][CH2][Ring1][=Branch1]
C1COCCO1
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5EV2_2_k12
0
-2.6
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753
A2RI47
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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MSTSLTIRLVAEADWPALHALDQIILAAYQEKMKDETIFVAISGQQLAGFIEVHPPTSLAAHQKQWLLSIGVSPDFQDQGIGGSLLSYIKDMAEISGIHKLSLRVMATNQEAIRFYEKHGFVQEAHFKEEFYINGHYCDDYQYAYFISLTIRLVAEADWPALHALDQIISLAAYQEKMKDETIFVAISGQQLAGFIEVHPPTSLAAHQKQWLLSIGVSPDFQDQGIGGSLLSYIKDMAEISGIHKLSLRVMATNQEAIRFYEKHGFVQEAHFKEEFYINGHYCDDYQYAYFI
2AE6_2_k12
0
-2.6
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8172
P50613
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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8P4Z_1_k12
0
-2.7
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753
C4LYI2
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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RPRFSFSIAAREGKARTGTIEMKRGVIRTPAFMPVGTAATVKALKPETVRATGADIILGNTYHLMLRPGAERIAKLGGLHSFMGWDRPILTDSGGYQSEEGVTFMLSPERSIEIQHLLGSDIVMAFDECTPYPATPSRAASSMERSMRWAKRSRDAFDSRKEQAENAALFGIQQGSVFENLRQQSADALAEIGFDGYAVGGLAVGEGQDEMFRVLDFSVPMLPDDKPHYLMGVGKPDDIVGAVERGIDMFDCVLPTRSGRNGQAFTWDGPINIRNARFSEDLKPLDSECHCAVCQKWSRAYIHHLIRAGEILGAMLMTEH...
3GC4_1_k12
0
-3.3
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62551
Q64610
[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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GSCKGRCFELQEAGPPDCRCDNLCKSYSSCCHDFDELCLKTARGWECTKDRCGEVRNEENACHCSEDCLSRGDCCTNYQVVCKGESHWVDDDCEEIKVPECPAGFVRPPLIIFSVDGFRASYMKKGSKVMPNIEKLRSCGTHAPYMRPVYPTKTFPNLYTLATGLYPESHGIVGNSMYDPVFDASFHLRGREKFNHRWWGGQPLWITATKQGVRAGTFFWSVSIPHERRILTILQWLSLPDNERPSVYAFYSEQPDFSGHKYGPFGPEMTNPLREIDKTVGQLMDGLKQLRLHRCVNVIFVGDHGMEDVTCDRTEFLSNY...
9EU5_2_k12
0
-4.5
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444205
P00734
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3B9F_3_k12
0
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174
A0A172J1R7
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5PC4_1_k12
0
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s413
Q46381
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COc1cc(CCC2=C[C@H](NC3C=CNC(NCC4C=C(C)NO4)N3)NN2)cc(OC)c1
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ELPEDPRWELPRDRLVLGKPLGEGAFGQVVLAEAIGLDDKPNRVTKVAVKMLKSDATEKDLSDLISEMEMMKMIGKHKNIINLLGACTQDGPLYVIVEYASKGNLREYLQARRPPEQLSSKDLVSCAYQVARGMEYLASKKCIHRDLAARNVLVTEDNVMKIADFGIDYYKKTTNGRLPVKWMAPEALFDRIYTHQSDVWSFGVLLWEIFTLGGSPYPGVPVEELFKLLKEGHRMDKPSNCTNELYMMMRDCWHAVPSQRPTFKQLVEDLDRIVALTSNQE
4NK9_2_k12
1
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638035
Q16658
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1SWP_2_k12
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24139
Q00022
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4Z2Q_3_k12
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757
Q91MA7
[CH0][=Branch1][C][=OH0][Branch1][Ring2][CH2][OH0][H][OH0][H]
O=C(O)CO
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STHEPLEVLKEETVNRHRAIVSVMEELEAVDWYDQRVDASTDPELTAILAHNRDEEKEHAAMTLEWLRRNDAKWAEHLRTYLFTEGPITAASTHEPLEVLKEETVNRHRAIVSVMEELEAVDWYDQRVDASTDPELTAILAHNRDEEKEHAAMTLEWLRRNDAKWAEHLRTYLFTEGPITA
5DA5_1_k12
0
-2.2
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6991948
Q7LBC6
[CH3][CH0][=Branch1][C][=OH0][NH0][CH2][CH2][C@H1][Branch1][N][N@+1][Branch1][C][H][Branch1][C][H][CH2][CH2][OH0][CH3][CH2][CH2][Ring1][=N]
COCC[NH2+]C1CCN(C(C)=O)CC1
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SMTSHSWLCDGRLLCLHDPSNKNNWKIFRECWKQGQPVLVSGVHKKLKSELWKPEAFSQEFGDQDVDLVNCRNCAIISDVKVRDFWDGFEIICKRLRSEDGQPMVLKLKDWPPGEDFRDMMPTRFEDLMENLPLPEYTKRDGRLNLASRLPSYFVRPDLGPKMYNAYGLITAEDRRVGTTNLHLDVSDAVNVMVYVGIPIGEGAHDEEVLKTIDEGDADEVTKERIHDHKEKPGALWHIYAAKDAEKIRELLRKVGEEQGQENPPDHDPIHDQSWYLDQTLRKRLYEEYGVQGWAIVQFLGDAVFIPAGAPHQVHNLYSC...
5RAW_1_k12
0
-4.7
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121499154
P02945
[CH2][Branch1][#Branch2][CH2][CH2][C@@H1][Branch1][C][CH3][CH2][CH2][CH3][CH2][CH2][CH2][CH2][C@@H1][Branch1][C][CH3][CH3]
CCC[C@H](C)CCCCCCCC(C)C
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TGRPEWIWLALGTALMGLGTLYFLVKGMGVSDPDAKKFYAITTLVPAIAFTMYLSMLLGYGLTMVPFGGEQNPIYWARYADWLFTTPLLLLDLALLVDADQGTILALVGADGIMIGTGLVGALTKVYSYRFVWWAISTAAMLYILYVLFFSKAESMRPEVASTFKVLRNVTVVLWSAYPVVWLIGSEGAGIVPLNIETLLFMVLDVSAKVGFGLILLRSRAIFG
5J7A_1_k12
0
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s478
P10901
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2ZTV_1_k12
1
-11.1
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8117
P18031
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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5QT6_3_k12
0
-2.5
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s1073
O43148
[C@@H1][Branch2][Ring1][=Branch2][CH1][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][NH0][Branch1][C][H][CH1][Ring1][=Branch2][NH0][Branch1][C][H][NH0][Ring1][=N][H][CH2][CH2][CH2][NH0][Branch1][P][CH0][=Branch1][C][=OH0][CH2][CH0][=CH1][CH1][=CH0][Branch1][C][FH0][CH1][=CH1][Ring1][#Branch1][CH2][Ring2][Ring1][=C]
O=C(Cc1ccc(F)cc1)N1CCC[C@@H](C2NNC3NC(O)=CC=C32)C1
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8Q8G_1_k12
1
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5232593
P12581
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1]
C1=CNCN1
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3V13_3_k12
0
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446996
Q91MA7
[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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PGATLCLGHHAVPNGTLVKTITDDQIEVTNATELVQSSSTGKICNNPHRILDGIDCTLIDALLGDPHCDVFQNETWDLFVERSKAFSNCYPYDVPDYASLRSLVASSGTLEFITEGFTWTGVTQNGGSNACKRGPGSGFFSRLNWLTKSGSTYPVLNVTMPNNDNFDKLYIWGVHHPSTNQEQTSLYVQASGRVTVSTRRSQQTIIPNIGSRPWVRLSSSRISIYWTIVKPGDVLVINSNGNLIAPRGYFKMRTGKSSIMRSDAPIDTCISECITPNGSIPNDKPFQNVNKITYGACPKYVKQNTLKLATGMRNVPEKQT...
5VTR_5_k12
2
-5.2
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70475316
Q9UH17
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6NFL_2_k12
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s590
P37231
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CC1=CNC(C(F)(F)F)NC1N
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1G6C_2_k12
2
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s594
Q16539
[NH0][Branch1][C][H][CH1][Branch1][C][CH3][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][S][CH2][NH0][Branch1][C][H][C@@H1][Branch1][C][CH3][CH0][=Branch1][C][=OH0][OH0][H][CH0][Branch1][N][CH2][OH0][P@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][=CH1][Ring2][Ring1][#Branch2]
CC1NC=C(COP(=O)(O)O)C(CN[C@@H](C)C(=O)O)=C1O
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5WT6_2_k12
2
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753
A2RJT9
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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1JQX_2_k12
0
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449063
Q13526
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CC(C)(COP(=O)(O)O)[C@H](O)C(=O)NCCC(=O)NCCS
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3GZL_1_k12
0
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174
O32156
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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8TUC_1_k12
0
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8A8T_1_k12
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s616
Q9NR97
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1STO_1_k12
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8190
P84751
[CH2][Branch1][#Branch1][OH0][CH2][CH2][OH0][CH2][CH3][CH2][OH0][CH2][CH2][OH0][H]
CCOCCOCCOCCO
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5JOR_2_k12
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11691442
P30291
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Cn1c(C(=O)NCCO)c(Br)c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O
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3CQE_1_k12
1
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8200
O34206
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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4LLC_3_k12
0
-2.7
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12374
P0A017
[CH2][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][CH2][OH0][H]
OCCCCCCO
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3ALP_2_k12
0
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753
P9WPY9
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3FHZ_2_k12
0
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25113134
Q3YY33
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Cc1cn([C@H]2C[C@H](O)[C@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O
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1TYS_2_k12
1
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s439
O00338
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6DEM_1_k12
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447315
O95271
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6OZR_1_k12
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12000813
Q05866
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6X3K_3_k12
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445318
P05979
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1PTH_2_k12
2
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284
P42212
[CH1][=Branch1][C][=OH0][OH0][H]
O=CO
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1AXW_1_k12
0
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174
Q48MT7
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3QXP_2_k12
0
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753
P0C024
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4HF4_2_k12
0
-2.5
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11972
P15379
[CH0][Branch1][#Branch2][NH0][Branch1][=Branch1][CH0][Branch1][C][CH3][=OH0][H][=CH1][CH1][=CH1][CH1][=CH0][Ring1][O][OH0][H]
CC(=O)Nc1ccccc1O
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5SBN_1_k12
2
-5.9
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679
A2SXS5
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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GLKAAQKTLFPLRSIDDVVRLFAAELGREEPDLVLLSLVLGFVEHFLAVNRVGLTYFPVADLSIIAALYARFTAQIRGAVDLSLYPREGGVSSRELVKKVSDVIWNSLSRSYFKDRAHIQSLFSFITGTKLDSSGVAFAVVGACQALGLRDVHLALSEDHAWVVFGPNGEQTAEVTWHGKGNEDRRGQTVNAGVAERSWLYLKGSYMRCDRKMEVAFMVCAINPSIDLHTDSLELLQLQQKLLWLLYDLGHLERYPMALGNLADLEELEPTPGRPDPLTLYHKGIASAKTYYRDEHIYPYMYLAGYHCRNRNVREALQAW...
5DDE_2_k12
0
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3V00_1_k12
1
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13148255
P00760
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3T29_1_k12
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311
P55245
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P84751
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6I0N_3_k12
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65359
P9WQA9
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5THY_2_k12
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753
Q1IAK8
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8IKZ_1_k12
0
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Q15382
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8C6K_7_k12
1
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174
A0A242DI27
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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8OW8_2_k12
0
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176
P01632
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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2IMM_1_k12
0
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8172
P06239
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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ITARTAPAGGEVRHLKMYAEKLADGQMGYGFEKGKASVPGPLIEVNEGDTLHIEFTNTMDVRASLHVHGLDYEISSDGTAMNKSDVEPGGTRTYTWRTHKPGRRDDGTWRPGSAGYWHYHDHVVGTEHGTGGIRNGLYGPVIVRRKGDVLPDATHTIVFNDMTINNRKPHTGPDFEATVGDRVEIVMITHGEFYHTFHMHGHRWADNRTGILTGPDDPSRVIDNKITGPADSFGFQIIAGEGVGAGAWMYHCHNQSHSDMGMVGLFLVKKPDGTIPGYITARTAPAGGEVRHLKMYAEKLADGQMGYGFEKGKASVPGPL...
8U8T_4_k12
0
-2.9
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445184
Q9HVS4
[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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1LCS_2_k12
0
-3.9
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s550
P05803
[C@H1][Branch2][Ring1][#Branch1][CH0][=CH1][CH1][Branch1][C][ClH0][CH0][=CH1][CH1][=CH1][NH0][Branch1][C][H][CH0][Ring1][#Branch1][=CH0][Ring1][N][OH0][H][Branch1][Branch2][CH0][=CH1][CH1][=CH1][OH0][Ring1][Branch1][NH0][Branch1][C][H][CH1][CH1][=CH1][CH1][=CH1][NH0][Ring1][=Branch1][H]
OC1=C2NC=CC=C2C(Cl)C=C1[C@H](NC1C=CC=CN1)c1ccco1
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DDWEIPDGQITVGQRIGSGSFGTVYKGKWHGDVAVKMLNVTAPTPQQLQAFKNEVGVLRKTRHVNILLFMGYSTKPQLAIVTQWCEGSSLYHHLHIIETKFEMIKLIDIARQTAQGMDYLHAKSIIHRDLKSNNIFLHEDLTVKIGDFGLATVKSSGSILWMAPEVIRMQDKNPYSFQSDVYAFGIVLYELMTGQLPYSNINNRDQIIFMVGRGYLSPDLSKVRSNCPKAMKRLMAECLKKKRDERPLFPQILASIELLARSLP
4E26_1_k12
1
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13847
Q9CKB0
[OH0][Branch1][Branch1][CH2][CH2][OH0][CH3][CH2][CH2][OH0][CH2][CH3]
CCOCCOCCOC
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4IME_2_k12
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753
P19157
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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MKHPLEELKDPTENLLLWIGRFLRYKCTSLSNSQVKDQNKVFECLNELNQACSSSQLEKVCKKARNAGLLGINTYALPLLKFHEYFSKAFNSLKNIDEVMLAEFLSVYTGGLSLATKKNYRIALLGLFSYIDKQNQDENEKSYIYNITLKNISGVNQSAGNKLPTHLNNEELEKFLESIDKIEMSAKVRARNRLLIKIIVFTGMRSNEALQLKIKDFTLENGCYTILIKGKGDKYRAVMLKAFHIESLLKEWLIERELYPVKNDLLFCNQKGSALTQAYLYKQVERIINFAGLRREKNGAHMLRHSFATLLYQKRHDLIL...
5JJV_1_k12
0
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s710
Q9H7Z6
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NC1=CC2=CNNC2NC1
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5S1O_2_k12
0
-4.9
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119058097
P03372
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CCN(c1ccc(Cl)cc1)S(=O)(=O)[C@@H]1C[C@@H]2O[C@H]1C(c1ccc(O)cc1)=C2c1ccc(O)cc1
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LALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYVPLSDLLLEMLDAHR
5KCT_1_k12
1
-11.6
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753
P51584
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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1RUK_1_k12
0
-2.9
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447325
P83791
[OH0][Branch2][Ring1][#Branch2][C@H1][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][C@H1][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][C@@H1][Ring1][N][CH2][OH0][H...
O=C1N[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
PdVdPdTdGdVdSaFfDqYeIeVeVeGaGqGaAlGfGrIlPlAlAlDlKvLvSvEvAvGvKgSfVyLeLyIeEaKqGaFeAqSfTfAlNvTsGpGdTdLaGaPfEvWlLcEpGpHlDsLgThRcFlDwVwPqGlLsClNcQvIcWvVvDdSqKpGrIqAfCdEdDlTaDpQaMtAwGgCrVhLrGhGiGcTlAsVrNdAnGfLfWaFaKqPaYaSqLvDqWqDvYqLfFhPdDpGcWrKhYsNvDnVlQvPvAlIsNvRvAlLcSvRqIfPpGwTdDlAqPlSfTvDvGsKdRdYpYlQqElGvFqEvVqLlSvKvGlLl...
PVPTGVSFDYIVVGGGAGGIPAADKLSEAGKSVLLIEKGFASTANTGGTLGPEWLEGHDLTRFDVPGLCNQIWVDSKGIACEDTDQMAGCVLGGGTAVNAGLWFKPYSLDWDYLFPDGWKYNDVQPAINRALSRIPGTDAPSTDGKRYYQEGFEVLSKGLAAGGWTSVTANNAPDKKNRTFAHAPFMFAGGERNGPLGTYFQTAKKRNNFDVWLNTSVKRVIREGGHITGVEVEPFRDGGYEGIVPVTKVTGRVILSAGTFGSAKILLRSGIGPEDQLEVVAASEKDGPTMIGNSSWINLPVGYNLDDHLNTDTVISHPD...
4QI5_2_k12
1
-7.2
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s681
Q7NDN8
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][CH0][=Branch1][=Branch2][=CH0][Ring1][Branch2][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH2][NH0][Ring1][#Branch2][C@@H1][OH0][C@H1][Branch1][Ring2][CH2][SH0][CH3][C@@H1][Branch1][Ring1][OH0][H][C@H1][Ring1][#Branch2][OH0][H]
CSC[C@H]1O[C@@H](N2CNC3=C(N)NCNC32)[C@H](O)[C@@H]1O
NdKlEvAlLlVqQvVlAqEvEvVlRcRvAvTpGvLdPdVgGgWsRlDlVlElRlTlLvGqAlLlRvAvTdRfDaLvWlEsAsVlRqLrSrRlVaPaLqRlFsLsVlPsIsWlEvGsLcAvRvRvGvLqLwRdVfEdEqGtLiDhLgLpAdEdVdPpArPhRrPrGdEdApAaCdPpAvCqErGnRqGpLfVwGlEcRpLfPaGlRsAlAlEvRvFvLvAvWlAvKvEvRaPdEaAaIdQpDvFqDlQdGwYeVfTdPsErSlTlLsArRlVlArLvAcWvNvWvGvDqLaEaGaKwEeVeLeVeLeGaDdDpDnLcTnGq...
NKEALVQVAEEVRRATGLPVGWRDVERTLGALRATRDLWEAVRLSRVPLRFLVPIWEGLARRGLLRVEEGLDLLAEVPAPRPGEAACPACEGRGLVGERLPGRAAERFLAWAKERPEAIQDFDQGYVTPESTLARVALAWNWGDLEGKEVLVLGDDDLTGLAAALTGLPKRVVVLDADPRIVRFLERAAKAEGLPLEAHVHDLREPLPEAWVHAFHTFFTDPVEGPLGLQAFVGRGLLALEGEGCAGYVGLTHVEASLAKWADFQRFLLENGAVITELRDGFHVYENWGYIEQMRAWPWLPVKRRPEKPWYTSALIRLEL...
6J27_1_k12
1
-8.5
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8117
Q8A5T1
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
PdSdKwVdAkLaSfYfSdKqSaLaKpAgPdEsTpDdSiLdNtLfPdVaDdEpNvGfYwItTfIlFqDdGqEqTdFqNvGqWkRdGaYqGhKgDnRhVhPqTvKlWfTdIgEdDpGsCkItKkFgNnGfSpGaGpGfEqApQlDdGdDsGgGhDkLmIwFnAgHgKkFaKaNfFkEkLkEkLwEkWkKaVfAdKvGqSdNkSkGwIkLwYfLlAwQhEfVdTwSdKqDdKpDvGgNdDtVhLtEdPhIrYvIlSqAtPfEiYfQiIdLgDqNlAvNdHhPcDlAcKvLdGaKpDpNsNqRrQySgArShLsYrDnMqIgPh...
PSKVALSYSKSLKAPETDSLNLPVDENGYITIFDGETFNGWRGYGKDRVPTKWTIEDGCIKFNGSGGGEAQDGDGGDLIFAHKFKNFELELEWKVAKGSNSGILYLAQEVTSKDKDGNDVLEPIYISAPEYQILDNANHPDAKLGKDNNRQSASLYDMIPAVPQNSKPFGEWNKAKIMVYKGTVVHGQNDENVLEYHLWTKQWTDMLQASKFSEDKWPLAFELLNNCGGENHEGFIGLQDHGDDVWFRNIRVKVLD
3NMB_1_k12
0
-2.8
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8158
P23141
[CH2][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCC(=O)O
SdSaPfPdVwVfDaTaVpHqGgKiVeLtGfKhFwVaSaLfEpGpFdAdQqPtVkAtIkFfLaGwIaPaFlAfKdPqPcLaGfPpLsRqFlThPfPtQhPgAhEhPgWdSdFyVyKhNyArTySdYhPaPaMaCeTqQaDdPqKvAlGqQqLvLvSlElLqFqTaNlRfKaEdNgIdPrLhKhLySdEsDrCgLfYgLkNmIkYiTaPsAdDdLlTvKdKfNaRaLfPfVeMeVeWeIeHeGaGdGlLlMhVyGyAhAqSsTsYfDdGqLsApLlAcAgHlElNvVhVmVyVmTyIgQhYfRhLgGfIcWrGqFaFqSaTq...
SSPPVVDTVHGKVLGKFVSLEGFAQPVAIFLGIPFAKPPLGPLRFTPPQPAEPWSFVKNATSYPPMCTQDPKAGQLLSELFTNRKENIPLKLSEDCLYLNIYTPADLTKKNRLPVMVWIHGGGLMVGAASTYDGLALAAHENVVVVTIQYRLGIWGFFSTGDEHSRGNWGHLDQVAALRWVQDNIASFGGNPGSVTIFGESAGGESVSVLVLSPLAKNLFHRAISESGVALTSVLVKKGDVKPLAEQIAITAGCKTTTSAVMVHCLRQKTEEELLETTLKMKFLSLDLQGDPRESQPLLGTVIDGMLLLKTPEELQAERN...
2DQZ_2_k12
2
-5.2
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8189
Q8IL11
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][CH3][CH2][OH0][CH2][CH2][OH0][CH3]
COCCOCCOCCOC
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3KQX_2_k12
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449196
Q3YY33
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1XNX_1_k12
1
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s26
P15121
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6TUC_3_k12
1
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s171
P00740
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5W7K_1_k12
1
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174
P13751
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7TUC_2_k12
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174
P02883
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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8HVF_2_k12
0
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Q32ZE1
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79015
P9WNX1
[CH2][Branch1][Ring1][OH0][H][OH0][H]
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6W7G_2_k12
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s1005
P02872
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6VAV_1_k12
1
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753
P0DTC2
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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2PX8_2_k12
0
-2.9
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444205
A7LXU3
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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HHAADYVLYKDATKPVEDRVADLLGRMTLAEKIGQMTQIERLVATPDVLRDNFIGSLLSGGGSVPRKGATAKEWQDMVDGFQKACMSTRLGIPMIYGIDAVHGQNNVYGATIFPHNVGLGATRDPYLVKRIGEATALEVRATGIQYAFAPCIAVCRDPRWGRCYESYSEDRRIVQSMTELIPGLQGDVPKDFTSGMPFVAGKNKVAACAKHFVGDGGTVDGINENNTIINREGLMNIHMPAYKNAMDKGVSTVMISYSSWNGVKMHANQDLVTGYLKDTLKFKGFVISDWEGIDRITTPAGSDYSYSVKASILAGLDMIM...
6JG1_1_k12
0
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P31510
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6ZWY_2_k12
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174
O95696
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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5PTN_1_k12
0
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174
P29375
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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6DQ8_2_k12
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3R7M_1_k12
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149747430
P0DMH7
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1E12_2_k12
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174
P26839
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4HUS_3_k12
0
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753
P20509
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5N2E_3_k12
0
-3.1
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118616826
P00742
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Q8IXJ6
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7M1J_1_k12
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