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
s656
Q84GJ3
[NH0][Branch1][C][H][CH1][Branch2][Ring1][O][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH0][Branch1][=N][S@][=Branch1][C][=OH0][=Branch1][C][=OH0][NH0][Branch1][C][H][H][CH1][=CH1][Ring1][N][NH0][Branch1][C][H][CH1][CH0][=Branch1][#C][=CH0][Ring2][Ring1][=Branch1][OH0][CH2][C@H1][CH2][CH2][CH2][CH2][CH2][Ring1][=Branch1][NH...
NS(=O)(=O)c1ccc(NC2NC(OCC3CCCCC3)=C3NCNC3N2)cc1
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SMENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTETEGVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEHVDQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLR
2IW8_2_k12
1
-9.8
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177
Q06124
[CH1][=Branch1][C][=OH0][CH3]
CC=O
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SLSDKDKAAVRALWSKIGKSADAIGNDALSRMIVVYPQTKTYFSHWPDVTPGSPHIKAHGKKVMGGIALAVSKIDDLKTGLMELSEQHAYKLRVDPANFKILNHCILVVISTMFPKEFTPEAHVSLDKFLSGVALALAERYRSLSDKDKAAVRALWSKIGKSADAIGNDALSRMIVVYPQTKTYFSHWPDVTPGSPHIKAHGKKVMGGIALAVSKIDDLKTGLMELSEQHAYKLRVDPANFKILNHCILVVISTMFPKEFTPEAHVSLDKFLSGVALALAERYR
1S5Y_1_k12
0
-1.9
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753
Q8Y8D7
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4MCA_1_k12
0
-2.6
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311
P35961
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4K0A_1_k12
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174
P10584
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3O14_1_k12
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s1105
P0DOX5
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7KHL_1_k12
1
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s887
Q97UL5
[CH0][Branch1][=C][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=N+1][Branch1][C][H][H][=CH1][CH1][=CH0][NH0][Branch1][C][H][CH1][Branch2][Ring1][Branch1][CH0][=CH1][CH1][=CH1][CH0][Branch1][=Branch2][OH0][C@@H1][CH2][CH2][CH2][CH2][Ring1][Branch1][=CH0][Ring1][N][OH0][H][NH0][Branch1][C][H][CH0][Ring2][Ring1][Branch...
NC(=[NH2+])c1ccc2c(c1)NC(c1cccc(OC3CCCC3)c1O)N2
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IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN
1O2I_1_k12
1
-8.6
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s577
P25321
[C@@H1][Branch1][=C][CH2][OH0][PH0][Branch1][Ring1][OH0][H][OH0][PH0][Branch1][C][H][H][OH0][C@@H1][Branch2][Ring1][=C][NH0][CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH0][Ring1][O][NH0][Branch1][C][H][CH2][Ring1][#C][C@H1][Branch1][Ring1][OH0][H][C@@H1][Ring2][Ri...
NC1=C2NCN([C@@H]3O[C@@H](COP(O)OP)[C@@H](O)[C@H]3O)C2NCN1
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SEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDD...
6EM7_2_k12
1
-8.7
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174
Q57857
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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DSFDTIKYEVDGHTATITLNRPDALNALSPHMITELRAAYHEAENDDRVWLLVVTGTGRAFCSGADPYLSTYDQWEAPQEGTPPFRTMAKPVLTAVNGICCGAGMDWVTTTDIVIASEQATFFDPHVSIGLVAGRELVRVSRVLPRSIALRMALMGKHERMSAQRAYELGLISEIVEHDRLLERAHEIADIVNSNAPLAVRGTRLAILKGLNVPLHEAEILAETFRERVLRTEDAAEGPRAFVEKRQPNWQCRFDTIKYEVDGHTATITLNRPDALNALSPHMITELRAAYHEAENDDRVWLLVVTGTGRAFCSGADVPY...
3TLF_1_k12
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9RSA_1_k12
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162625282
Q8ZRZ3
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79025
P42212
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4LBK_3_k12
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753
Q9I6D1
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5X6F_1_k12
0
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8200
P0DV45
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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3SWS_5_k12
0
-3.6
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2779264
Q8T9Z7
[NH0][Branch1][#Branch2][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH2][CH2][C@H1][Branch1][Branch2][NH0][CH1][=CH1][CH1][=CH1][Ring1][Branch1][CH2][CH2][Ring2][Ring1][C]
c1ccc(CN2CCC(n3cccc3)CC2)cc1
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5RWO_2_k12
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Q63RA1
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7JXT_1_k12
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7048808
P62975
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3ROE_1_k12
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753
P0C0Y9
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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FDLASLAIYSFWIFLAGLIYYLQTENMREGYPLENEDGTPAANQGPFPLPKPKTFILPHGRGTLTVPGPESEDRPIALARTAVSEGFPHAPTGDPMKDGVGPASWVARRDLPELDGHGHNKIKPMKAAAGFHVSAGKNPIGLPVRGCDLEIAGKVVDIWVDIPEQMARFLEVELKDGSTRLLPMQMVKVQSNRVHVNALSSDLFAGIPTIKSPTEVTLLEEDKICGYVAGGLMYAAPKRAEYQNIFSQVQVRGPADLGMTEDVNLANRSGVGPFSTLLGWFGNAQLGPIYLGSLGVLSLFSGLMWFFTIGIWFWYQAGWN...
3I4D_3_k12
0
-3.4
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s40
P00338
[CH0][Branch2][Ring1][O][CH2][CH0][=CH1][CH1][=CH0][Branch1][=N][S@@][=Branch1][C][=OH0][=Branch1][C][=OH0][NH0][Branch1][C][H][H][CH0][Branch1][C][FH0][=CH1][Ring1][=N][=CH0][Branch2][Branch1][C][CH0][=CH1][CH1][=CH0][Branch1][C][FH0][CH0][Branch2][Ring2][Ring1][CH0][=CH1][CH1][=CH0][Branch2][Ring1][#Branch1][OH0][CH0...
NS(=O)(=O)c1ccc(CC2=C(c3ccc(F)c(-c4ccc(OC5=C(C(=O)O)NNN5)cc4)c3)NN([C@@H]3NC(C(=O)O)=CS3)[C@@H]2CC2CC2)cc1F
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ATLKDQLIYNLLKETPQNKITVVGVGAVGMACAISILMKDLADELALVDVIEDKLKGEMMDLQHGSLFLRTPKIVSGKDYNVTANSKLVIITAGARQQEGESRLNLVQRNVNIFKFIIPNVVKYSPNCKLLIVSNPVDILTYVAWKISGFPKNRVIGSGCNLDSARFRYLMGERLGVHPLSCHGWVLGEHGDSSVPVWSGMNVAGVSLKTLHPDLGTDKDKEQWKEVHKQVVESAYEVIKLKGYTSWAIGLSVADLAESIMKNLRRVHPVSTMIKGLYGIKDDVFLSVPCILGQNGISDLVKVTLTSEEEARLKKSADTL...
7M2N_5_k12
1
-10
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176
P02945
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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6FWI_1_k12
0
-2.7
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8172
P33590
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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4KWP_5_k12
0
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5288845
C3LR00
[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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3QMN_2_k12
0
-3.7
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s81
K7WDL7
[C@@H1][Branch2][Ring2][=Branch1][CH2][OH0][C@H1][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][=N][CH2][S@@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H][OH0][Ring2][Ring1][Ring2][Branch2][Ring1][=Branch1][CH2][OH0][CH0][=Branch1][C][=OH0][CH2][CH...
CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[C@@H]1O[C@H](CS(O)(O)O)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC
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4UB8_4_k12
1
-7.4
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444205
Q99835
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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PPPPLSHCGRAAPCEPLRYNVCLGSVLPYGATSTLLAGDSDSQEEAHGKLVLWSGLRNAPRCWAVIQPLLCAVYMPKCENDRVELPSRTLCQATRGPCAIVERERGWPDFLRCTPDRFPEGCTNEVQNIKFNSSGQCEVPLVRTDNPKSWYEDVEGCGIQCQNPLFTEAEHQDMHSYIAAFGAVTGLCTLFTLATFVADWRNSNRYPAVILFYVNACFFVGSIGWLAQFMDGARREIVCRADGTMRLGEPTSNETLSCVIIFVIVYYALMAGFVWFVVLTYAWHTSFLSGKTSYFHLLTWSLPFVLTVAILAVAQVDGDS...
5L7I_1_k12
2
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s198
A1WUH0
[CH1][=CH0][Branch1][N][NH0][CH2][CH2][NH0][Branch1][C][CH3][CH2][CH2][Ring1][#Branch1][CH0][=CH0][Branch1][Branch2][NH0][Branch1][C][H][CH2][Ring1][=C][NH0][Branch1][C][CH3][CH1][=CH0][Ring1][=Branch2][CH1][=CH0][OH0][CH0][=CH1][CH0][Branch1][Ring1][OH0][H][=CH1][CH0][Branch1][Ring1][OH0][H][=CH0][Ring1][#Branch2][CH0...
CN1CCN(C2=CCNc3c2c(C=C2Oc4cc(O)cc(O)c4C2=O)cn3C)CC1
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3LJ3_1_k12
1
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174
Q7DF83
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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NVTGLFKDCSKVITGLHPTQAPTHLSVDTKFKTEGLCVDIPGIPKDMTYRRLISMMGFKMNYQVNGYPNMFITREEAIRHVRAWIGFDVEGCHATREAVGTNLPLQLGFSTGVNLVAVPTGYVDTPNNTDFSRVSAKPPPGDQFKHLIPLMYKGLPWNVVRIKIVQMLSDTLKNLSDRVVFVLWAHGFQLTSMKYFVKIGPERTCCLCDRRATCFSTASDTYACWHHSIGFDYVYNPFMIDVQQWGFTGNLQSNHDLYCQVHGNAHVASCDAIMTRCLAVHECFV
7MC6_1_k12
0
-2.7
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753
P07602
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6DOM_1_k12
0
-2.5
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679
P62943
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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GVQVETISPGDGRTFPKRGQTVVVHYTGMLEDGKKFDSSRDRNKPFKFMLGKQEVIRGWEEGVAQMSVGQRAKLTISPDYAYGATGHPGIIPPHATLVFDVELLKLE
8CHJ_2_k12
0
-2.2
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75019
P95468
[CH0][Branch1][=Branch2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][=CH1][CH0][Branch1][Ring1][OH0][CH3][=CH0][Branch1][Ring1][OH0][CH3][CH1][=CH1][Ring1][S]
COc1ccc(CCC(=O)O)cc1OC
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MLGNLKPQAPDKILALMGEFRADPRQGKIDLGVGVYKDATGHTPIMRAVHAAEQRMLETETTKTYAGLSGEPEFQKAMGELILGDGLKSETTATLATVGGTGALRQALELARMANPDLRVFVSDPTWPNHVSIMNFMGLPVQTYRYFDAETRGVDFEGMKADLAAAKKGDMVLLHGCCHNPTGANLTLDQWAEIASILEKTGALPLIDLAYQGFGDGLEEDAAGTRLIASRIPEVLIAASCSKNFGIYRERTGCLLALCADAATRELAQGAMAFLNRQTYSFPPFHGAKIVSTVLTTPELRADWMAELEAVRSGMLRLRE...
2AY3_1_k12
2
-6.1
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753
Q06124
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6CRG_2_k12
0
-3.1
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s657
P00551
[CH1][=CH1][CH0][=CH0][Branch1][Branch1][CH1][=CH1][Ring1][=Branch1][CH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH1][C@@H1][CH0][Ring1][=Branch1][=CH0][Ring1][=N][NH0][Branch1][C][H][NH0][Ring1][=Branch1][H]
O=C1C2=CC=C[C@H]3NNC(=C23)c2ccccc21
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QRETSCSRPLDADLYGYRWARDNVGQSGATIYRLYGKPNAPELFLKHGKGSVANDVTDEMVRLNWLTAFMPLPTIKHFIRTPDDAWLLTTAIPGKTAFQVLEEYPDSGENIVDALAVFLRRLHSIPVCNCPFNSDRVFRLAQAQSRMNNGLVDASDFDDERNGWPVEQVWKEMHKLLPFSPDSVVTHGDFSLDNLIFDEGKLIGCIDVGRVGIADRYQDLAILWNCLGEFSPSLQKRLFQKYGIDNPDMNKLQFHLMLDEFF
4FEU_3_k12
1
-10.8
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s60
Q8V3U0
[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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8SBG_1_k12
2
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s581
Q59702
[NH0][Branch1][C][H][C@@H1][Branch1][C][CH3][SH0][CH0][Branch1][=Branch1][CH0][=Branch1][C][=OH0][OH1][=CH1][Ring1][#Branch2]
C[C@@H]1NC=C(C(=O)O)S1
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5RU4_1_k12
0
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s2
P83513
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OCCN1CCN(CCS(O)(O)O)CC1
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6KKA_4_k12
0
-3.9
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7E00_3_k12
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P17202
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4V37_5_k12
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753
P11172
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2AOC_2_k12
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Q00719
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4LCV_1_k12
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174
P22629
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2IT9_3_k12
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s249
Q6P9V9
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COc1cccc(C2C=C(NCc3ccc4c(c3)OCO4)NC(N)N2)c1
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7CEK_1_k12
1
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8117
Q67JH5
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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3W2Y_2_k12
0
-2.9
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8076
P11560
[CH2][Branch1][Ring2][CH2][OH0][H][OH0][CH2][CH3]
CCOCCO
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5A8K_1_k12
0
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174
Q5SK82
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3SQQ_1_k12
0
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8117
Q92769
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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7MOS_1_k12
0
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439709
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OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O
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1U4B_2_k12
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s171
P05102
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1M0E_1_k12
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90655273
Q6P9V9
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OS(O)(O)CCN1CCOCC1
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5S5B_2_k12
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174
Q32S26
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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1U60_1_k12
0
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753
P0C2B2
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5DCH_2_k12
0
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753
Q9SA96
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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SMKRLKDLREYLAVLEAHQDVREIDEPVDPHLEAGAAARWTYENRGPALMLNDLTGTGRFCRILAAPAGLSTIPGSPLARVALSLGLDVSATAHEIVDSLAAARTREPVAPVVVDSAPCQDNVLLGDDANLDRFPAPLLHEGDGGPYLNTWGTIIVSTPDGSFTNWAIARVMKIDGKRMTGTFIPTQHLGQIRKLWDNLGQPMPFAIVQGTEPGIPFVASMPLPDGIEEVGFLGAYFGEPLELVRAKTVDLLVPASAEIVIEGHVMPGPEYVVDAITYRDDPIWPISVAGEPVDETHTAWGLVTAAEALALLRAAKLPVA...
6DA6_1_k12
0
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564
Q84P54
[CH2][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][CH2][NH0][Branch1][C][H][H]
NCCCCCC(=O)O
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6G4E_1_k12
2
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s299
O50174
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MMSTHYIAGQWLAGQGETLESLDPVGQGVVWSGRGADATQVDAAVCAAREAFPAWARRPLEQRIELLERFAATLKSRADELARVIGEETGKPLWESATEVTSMVNKVAISVQAFRERTGEKSGPLADATAVLRHKPHGVVAVFGPYNFPGHLPNGHIVPALLAGNCVVFKPSELTPKVAELTLKAWIQAGLPAGVLNLVQGGRETGVALAAHRGLDGLFFTGSSRTGNLLHSQFGGQPQKILALEMGGNNPLVVEEVADLDAAVYTIIQSAFISAGQRCTCARRLLVPQGAWGDALLARLVAVSATLRVGRFDEQPAPFM...
3JU8_1_k12
1
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867
Q47CX0
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3FNC_2_k12
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259994
P13203
[C@@H1][Branch1][C][CH3][Branch1][Ring2][CH2][OH0][H][OH0][H]
C[C@@H](O)CO
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3WID_2_k12
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8117
Q9Z2V5
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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6THV_3_k12
0
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s257
Q8DIF8
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4TNJ_6_k12
1
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5232593
A7B555
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1]
C1=CNCN1
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4G84_1_k12
0
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81462
P00163
[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
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GSHSMRYFSTSVSRPGRGEPRFIAVGYVDDTQFVRFDSDAASQRMEPRAPWIEQEGPEYWDEETGKVKAHSQTDRENLRIALRYYNQSEAGSHTLQMMFGCDVGSDGRFLRGYHQYAYDGKDYIALKEDLRSWTAADMAAQITKRKWEAAHVAEQQRAYLEGTCVDGLRRYLENGKETLQRTDPPKTHMTHHPISDHEATLRCWALGFYPAEITLTWQRDGEDQTQDTELVETRPAGDGTFQKWAAVVVPSGEEQRYTCHVQHEGLPKPLTLRWEPMIQRTPKIQVYSRHPAENGKSNFLNCYVSGFHPSDIEVDLLKNG...
7NME_1_k12
0
-3.7
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753
P00520
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN
3RXP_1_k12
0
-3.1
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448032
G3XD01
[CH2][Branch1][=N][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH3][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
CCOCCOCCOCCOCCOCCOCCOCCO
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3MQH_4_k12
0
-3.9
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445395
P07814
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5EA9_1_k12
1
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679
P06010
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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5RZY_2_k12
0
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767
Q9L4P2
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7RPA_1_k12
0
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P24397
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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Q57986
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
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5YNE_3_k12
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Q8Y8D7
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3V8M_2_k12
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s722
Q8TF76
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O=C1C[C@H](O)C[C@H](CC[C@H]2CCCC[C@H]2c2ccccc2)O1
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7G21_2_k12
1
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90655273
P30613
[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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6UXE_6_k12
0
-4.1
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8117
P15121
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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3U2C_2_k12
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1176
P39138
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6NFP_3_k12
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P00517
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3AKD_1_k12
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176
P02699
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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3PQR_5_k12
0
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s143
P06873
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CCN1CCN(Cc2ccc(C3=CC4=C(N[C@H](C)c5ccccc5)NCNC4N3)cc2)CC1
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EAPNQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKELREATSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLITQLMPFGCLLDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQHVKITDFGRAKLLGAEEVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMVKCWMIDADSRPKFRELIIEFSKMARDPQRYLVIQGDERMHLMDEEDMDDVVDADEYLIP
2ITT_1_k12
1
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753
P0A988
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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PGSHMKFTVEREHLLKPLQQVSGPLGGRPTLPILGNLLLQVADGTLSLTGTDLEMEMVARVALVQPHEPGATTVPARKFFDICRGLPEGAEIAVQLEGERMLVRSGRSRFSLSTLPAADFPNLDDWQSEVEFTLPQATMKRLIEATQFSMAHQDVRYYLNGMLFETEGEELRTVATDGHRLAVCSMPIGQSLPSHSVIVPRKGVIELMRMLDGGDNPLRVQIGSNNIRAHVGDFIFTSKLVDGRFPDYRRVLPKNPDKHLEAGCDLLKQAFARAAILSNEKFRGVRLYVSENQLKITANNPEQEEAEEILDVTYSGAEME...
8PAY_1_k12
0
-2.7
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753
Q6P9V9
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
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5XAG_1_k12
0
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448009
Q6B0I6
[C@][Branch1][=Branch1][NH0][Branch1][C][H][H][Branch1][Branch1][CH2][CH2][OH0][H][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
NC(CCO)(CCO)CCO
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8SC9_1_k12
0
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176
Q6DHI5
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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4DI8_1_k12
0
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A0A024SH76
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Q8YBL4
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OCC(O)CO
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7R3P_2_k12
0
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s305
Q5R774
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CN1C=CC2NC(N(C)C)NC=C2C1=O
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5F2P_1_k12
2
-6.4
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8172
O08967
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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PLSDAEIQKYREEINRLDREILDAVKRRTKISQTIGKTRMSSGGTRLVHTREVAIINQFREEIGEEGPALAGILLRMGRGKLG
5HUD_6_k12
0
-1.8
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s360
B8G5D6
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COCCOC(=O)[C@@H](NO)C(C)=O
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8AU9_4_k12
2
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176
P03951
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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1W3Q_1_k12
0
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753
Q9H2K2
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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DQAGITGTWYNQLGSTFIVTAGADGALTGTYESAVGNAESRYVLTGRYDSAPATDGSGTALGWTVAWKNNYRNAHSATTWSGQYVGGAEARINTQWLLTSGTTEANAWASTLVGHDTFTKVKDQAGITGTWYNQLGSTFIVTAGADGALTGTYVTARGNAESRYVLTGRYDSAPATDGSGTALGWTVAWKNNYRNAHSATTWSGQYVGGAEARINTQWLLTSGTTEANAWKSTLVGCDTFTKV
6S4Q_1_k12
0
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s749
P11838
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CCCCO[P@](=O)(O)OC[C@@H]1O[C@@H](N2CNC3=C2NCNC3N)[C@H](O)[C@@H]1O
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7KNP_2_k12
1
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s796
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7FZP_2_k12
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6P14_1_k12
0
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445395
P09142
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1NFP_2_k12
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753
P03367
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6RH2_1_k12
1
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s972
Q9LMU0
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8EWU_3_k12
1
-11
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444205
Q2RGM7
[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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ESACTLQSETHPPLTWQKCSSGGTCTQQTGSVVIDANWRWTHATNSSTNCYDGNTWSSTLCPDNETCAKNCCLDGAAYASTYGVTTSGNSLSIDFVTQSAQKNVGARLYLMASDTTYQEFTLLGNEFSFDVDVSQLPCGLNGALYFVSMDADGGVSKYPTNTAGAKYGTGYCDSQCPRDLKFINGQANVEGWEPSSNNANTGIGGHGSCCSQMDIWEANSISEALTPHPCTTVGQEICEGDGCGGTYSDNRYGGTCDPDGCDWNPYRLGNTSFYGPGSSFTLDTTKKLTVVTQFETSGAINRYYVQNGVTFQQPNAELGS...
2CEL_1_k12
0
-4.3
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62551
Q9Z0Y8
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OCCOCCOCCOCCOCCO
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7PGH_3_k12
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135074
P17612
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CCCCCCCS[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
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5V2C_7_k12
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