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
s687
O14744
[C@@H1][Branch2][Ring2][=Branch1][NH0][Branch1][C][H][C@@H1][Branch1][#Branch2][CH2][C@@][Branch1][C][CH3][Branch1][C][CH3][FH0][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][C@@][Branch1][#Branch1][CH2][NH0][Branch1][C][H][H][CH2][CH2][Ring1][#Branch1][Branch2][Ring1][=C][CH0][=CH1][CH1][=CH0][Branch2][Ring1][Ring1][CH0...
CC(C)(F)C[C@H](N[C@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1(CN)CC1
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APDSVDYRKKGYVTPVKNQGQCGSCWAFSSVGALEGQLKKKTGKLLNLAPQNLVDCVSENDGCGGGYMTNAFQYVQKNRGIDSEDAYPYVGQEESCMYNPTGKAAKCRGYREIPEGNEKALKRAVARVGPVSVAIDASLTSFQFYSKGVYYDESCNSDNLNHAVLAVGYGIQKGNKHWIIKNSWGENWGNKGYILMARNKNNACGIANLASFPKM
5TDI_1_k12
1
-7.4
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1567
Q5RB23
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
OCCS
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2B6Z_1_k12
0
-1.9
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174
P04439
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4YGU_1_k12
0
-2.3
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s497
P02945
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1P8I_2_k12
1
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15560611
Q52675
[CH2][Branch2][Ring1][C][CH2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][CH2][C@H1][Branch1][Ring1][OH0][H][CH2][OH0][H][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
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4U15_2_k12
0
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12977
P94388
[PH0][Branch1][Ring2][OH0][CH2][CH3][Branch1][Ring2][OH0][CH2][CH3][OH0][H]
CCOP(O)OCC
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2XLC_1_k12
0
-4.1
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444205
P31133
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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4Q7N_1_k12
0
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176
O60218
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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HHLPNITILATGGTIAGGVENLVNAVPQLKDIANVKGEQVVNIGSQDMNDNVWLTLAKKINTDCDKTDGFVITHGTTTMEETAYFLDLTVKCDKPVVMVGAMRPSTSMSADGPFNLYNAVVTAADKASANRGVLVVMNDTVLDGRDVTTTNTTDVATFKSVNYGPLGYIHNGKIDYQRTPARKHTSDTPFDVSKLNELPKVGIVYNYANASDLPAKALVDAGYDGIVSAGVGNGNLYKSVFDTLATAAKTGTAVVRSSRVPTGATTQDAEVDDAKYGFVASGTLNPQKARVLLQLALTQTKDPQQIQQIFNQY
6NX9_1_k12
0
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679
Q06187
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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GLGYGSWEIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIKMIKEGSMSEDEFIEEAKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLREMRHRFQTQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFGLSRYVLDDEYTSSVGSKFPVRWSPPEVLMYSKFSSKSDIWAFGVLMWEIYSLGKMPYERFTNSETAEHIAQGLRLYRPHLASEKVYTIMYSCWHEKADERPTFKILLSNILDVMDEES
7KXP_1_k12
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s672
P71411
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3V57_1_k12
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P00749
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33032
O00560
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90655273
Q6P9V9
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1241301
Q44467
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7GT8_2_k12
0
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12765065
P12497
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O=C(O)Cc1cc2ccccc2s1
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3KFS_3_k12
0
-4.7
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s226
Q9UNA4
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NC1=CCN([C@H]2CC[C@H](COP(O)O)O2)C(=O)N1
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3G6V_1_k12
2
-6.6
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444205
Q9WFX3
[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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ADPGDTICIGYHANNSTDTVDTVLEKNVTVTHSVNLLEDSHNGKLCKLKGIAPLQLGKCNIAGWLLGNPECDLLLTASSWSYIVETSNSENGTCYPGDFIDYEELREQLSSVSSFEKFEIFPKTSSWPNHETTKGVTAACSYAGASSFYRNLLWLTKKGSSYPKLSKSYVNNKGKEVLVLWGVHHPPTGTDQQSLYQNADAYVSVGSSKYNRRFTPEIAARPKVRDQAGRMNYYWTLLEPGDTITFEATGNLIAPWYAFALNRGSGSGIITSDAPVHDCNTKCQTPHGAINSSLPFQNIHPVTIGECPKYVRSTKLRMAT...
3GBN_3_k12
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64960
O87590
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5YSZ_1_k12
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5288834
P42330
[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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1S1P_2_k12
0
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1702
P25311
[SH0][Branch1][#C][CH2][CH2][CH2][CH2][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][H][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][NH0][Branch1][C][H][H]
Nc1ccccc1SCCCCP(=O)(O)O
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1CX9_1_k12
1
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8914
B7NMI8
[CH2][Branch1][=Branch1][CH2][CH2][CH2][CH2][CH3][CH2][CH2][CH2][OH0][H]
CCCCCCCCCO
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3ZMH_1_k12
0
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753
P02945
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3F53_4_k12
0
-3.1
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s664
P44731
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C=C[C@H]1CN(CC2C=CC=CN2)C(=O)[C@@H]2CCC[C@H]1N2[S@@](O)(NC)c1cc(Cl)cc(Cl)c1
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8CHI_2_k12
1
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444205
P21836
[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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3S8J_3_k12
0
-4
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s25
Q01166
[CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][CH0][Branch2][Ring1][Branch1][CH0][=Branch1][C][=OH0][CH0][=CH1][CH0][=CH0][Branch1][Branch1][NH0][Ring1][Branch1][H][CH1][=CH1][CH1][=CH1][Ring1][Branch2][=CH1][NH0][Branch1][C][H][NH0][Ring2][Ring1][Branch1][CH0][=CH1][CH0][=CH0][Branch1][=N][NH0][Branch1][C][H][CH1][Br...
CC1Nc2ccc(N3NC=C(C(=O)c4cc5ccccc5[nH]4)C3N)cc2N1
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ELPEDPRWELPRDRLVLGKPLGEQVVLAEAIGLDKDKPNRVTKVAVKMLKSDATEKDLSDLISEMEMMKMIGKHKNIINLLGACTQDGPLYVIVEYASKGNLREYLQARRPPPEEQLSSKDLVSCAYQVARGMEYLASKKCIHRDLAARNVLVTEDNVMKIADFGLARHIDYYKKTTNGRLPVKWMAPEALFDRIYTHQSDVWSFGVLLWEIFTLGGSPYPGVPVEELFKLLKEGHRMDKPSNCTNELYMMMRDCWHAVPSQRPTFKQLVEDLDRIVALTSN
5B7V_1_k12
1
-11.1
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s725
P55245
[NH0][Branch1][C][H][CH2][CH0][Branch1][=Branch1][C@H1][Branch1][C][CH3][CH3][=CH0][CH0][=Branch2][Branch1][=Branch1][=CH1][NH0][Branch1][C][H][CH0][Branch2][Ring2][=Branch2][NH0][Branch1][C][H][CH1][NH0][Branch1][C][H][CH1][Branch2][Ring1][Ring1][NH0][CH2][CH2][C@@H1][Branch1][Ring1][OH0][H][C@@][Branch1][C][CH3][Bran...
CC(C)C1=C2C=C(NC3C=CNC(N4CC[C@@H](O)[C@@](C)(F)C4)N3)NC=C2C(N2CC(CS(C)(=O)=O)C2)NC1
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LLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKELREATSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLIMQLMPFGCLLDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQHVKITDFGRAKLLGAEEKEYHAEGGKVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMRKCWMIDADSRPKFRELIIEFSKMARDPQRYLVIQGDERMHLPSPTDSNFYRALMDEEDMDDVVDAD
8D76_1_k12
1
-11.5
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8117
P41365
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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16122526
D2Z0P5
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KAVTGVALDLDHAQIGLIGIPDQPGIAAKVFQALAERGIAVDMIIQGVPGHDPSRQQMAFTVKKDFAQEALEALEPVLAEIGGEAILRPDIAKVSIVGVGLASTPEVPAKMFQAVASTGANIEMIATSEVRISVIIPAEYAEAALRAVHQAFEKAVTGVALDLDHAQIGLIGIPDQPGIAAKVFQALAERGIAVDMIIQGVPGHDPSRQQMAFTVKKDFAQEALEALEPVLAEIGGEAILRPDIAKVSIVGVGLASTPEVPAKMFQAVASTGANIEMIATSEVRISVIIPAEYAEAALRAVHQAFE
2DT9_1_k12
0
-3.6
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679
P45481
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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5KTX_2_k12
0
-1.9
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s850
P21760
[C@@H1][Branch1][N][CH2][OH0][P@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][Branch1][O][CH2][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH3][OH0][H]
CCCCC(=O)OC[C@H](O)COP(=O)(O)O
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3SAO_2_k12
2
-6
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174
P94845
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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GAEFTRLPVSWTVNPRDAANARAAWKTLSAYHRGKPKSSRKLHVVYVTFKDRPALEGYRERYDHILKNIQAYYADQMQANGFPPLTFQLDLDERGKLVIHDAYVDKPMSEMSVQSSGPVSREAARKVLASKGIDIEKEHVLVVCQLPDGVGPYYGGGFSHQGTGWTCDQEGLDPASFLDTEMMQGGRFKVTRGKNATIYIGGTAHELGHSFGLPHTGDGWNYPDAGASLMGHGNSTYGDELRHEGKGAYLAPTDALKLASVPLFNGVETELPADASFGRMLGKYVPGSFERLEAIPVKDGLRLKGRVHLTRPAYGIVAHL...
8DEK_1_k12
0
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s68
P0AEK6
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4JQC_1_k12
1
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1031
P83793
[CH2][Branch1][Ring1][OH0][H][CH2][CH3]
CCCO
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5MED_6_k12
0
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5281
Q9T0N8
[CH2][Branch1][=N][CH2][CH2][CH2][CH2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCCCCCCCC(=O)O
AdNlIcDvDvLlLlGpDpLdGdGdTpAsRsAvElRsAsKvLqVvEvWvLvLvEvQvGvIqTdPsDvEnIsRnAvTdNpPvPcLlLqLvAvTvRvHvLlVvGpDqDpGvTfYwVfSfAlRlEcIlScEvNvYlGvVnDdLsEvLlLlQqRlVlQcRvAlVlGpLhAdRvVgDdDdPrDrAdVgVdHhMrRpAvDvGsEnAvAsArRvAlQvRvFvVvEvLvGpLdNdPsDvQvVsVsLvVvVsRnVvLvAnEvGvLvSvHvAvAvEvAvMvRvYvTvAlLqEvAvIqMdRdPpGvAqTgEsLnDsIsAsKvGsSsQnAvLv...
ANIDDLLGDLGGTARAERAKLVEWLLEQGITPDEIRATNPPLLLATRHLVGDDGTYVSAREISENYGVDLELLQRVQRAVGLARVDDPDAVVHMRADGEAAARAQRFVELGLNPDQVVLVVRVLAEGLSHAAEAMRYTALEAIMRPGATELDIAKGSQALVSQIVPLLGPMIQDMLFMQLRHMMETNIDDLLGDLGGTARAERAKLVEWLLEQGITPDEIRATNPPLLLATRHLVGDDGTYVSAREISENYGVDLELLQRVQRAVGLARVDDPDAVVHMRADGEAAARAQRFVELGLNPDQVVLVVRVLAEGLSHAAEAM...
2EV4_1_k12
2
-7
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445184
P00396
[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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ADTIVAVELDTYPNTDIGDPSYPHIGIDIKSVRSKKTAKWNMQNGKVGTAHIIYNSVDKRLSAVVSYPNADSATVSYDVDLDNVLPEWVRVGLSASTGLYKETNTILSWSFTSKLKTNALHFMFNQFSKDQKDLILQGDATTGTDGNLELTRVSSNGSPQGSSVGRALFYAPVHIWESSAVVASFEATFTFLIKSPDSHPADGIAFFISNIDSSIPSGSTGRLLGLFPDAN
5ZAC_1_k12
2
-5.3
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s744
P9WFU1
[OH0][Branch2][Branch1][=Branch2][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][CH2][C@@H1][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch2][Ring1][Ring2][NH0][CH2][CH0][Branch1][#Branch2][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=OH0...
NC(=O)C1=CC=CN([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](N4CNC5=C(N)NCNC54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C1
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MASRILLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCGLLSCTSHKDYPFHEEF
8AUU_1_k12
1
-8.5
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155923496
Q8I0P1
[CH1][=CH0][Branch1][Ring1][OH0][CH3][CH0][Branch1][Ring1][OH0][CH3][=CH1][CH0][=CH0][Ring1][#Branch2][CH2][CH2][NH0][Branch1][Ring1][CH1][=OH0][C@H1][Ring1][Branch2][CH2][CH0][=CH1][NH0][Branch1][C][H][CH0][=CH0][Ring1][=Branch1][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][ClH0]
COc1cc2c(cc1OC)[C@H](Cc1c[nH]c3c(Cl)cccc13)N(C=O)CC2
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TEQEDVLAKELEDVNKWGLHVFRIAELSGNRPLTVIMHTIFQERDLLKTFKIPVDTLITYLMTLEDHYHADVAYHNNIHAADVVQSTHVLLSTPALEAVFTDLEILAAIFASAIHDVDHPGVSNQFLINTNSELALMYNDSSVLENHHLAVGFKLLQEENCDIFQNLTKKQRQSLRKMVIDIVLATDMSKHMNLLADLKTMVETKKVTSSGVLLLDNYSDRIQVLQNMVHCADLSNPTKPLQLYRQWTDRIMEEFFRQGDRERERGMEISPMCDKHNASVEKSQVGFIDYIVHPLWETWADLVHPDAQDILDTLEDNREW...
7CBJ_2_k12
1
-9.5
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78225655
P07550
[NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][N][CH0][=CH1][CH1][=CH0][Branch1][C][ClH0][CH1][=CH1][Ring1][#Branch1][C@@][Ring2][Ring1][Branch1][Branch1][C][CH3][CH3]
CC1(C)NC(N)NC(N)N1c1ccc(Cl)cc1
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SLFKIRMPETVAEGTRLALRAFSLVVAVDEHGGIGDGRSIPWNVPEDMKFFRDLTTKLRGKNVKPSPAKRNAVVMGRKTWDSIPPKFRPLPGRLNVVLSSTLTTQHLLDGLPDEEKRNLHADSIVAVNGGLEQALRLLASPNYTPSIETVYCIGGGSVYAEALRPPCVHLLQAIYRTTIRASESSCSVFFRVPESGTEAAAGIEWQRETISEELTSANGNETKYYFEKLIPRNREEEQYLSLVDRIIREGNVKHDRTGVGTLSIFGAQMRFSLRNNRLPLLTTKRVFWRGVCEELLWFLRGETYAKKLSDKGVHIWDDNG...
3IRN_2_k12
1
-7.6
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439352
P37101
[C@H1][Branch1][Ring2][CH2][SH0][H][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][CH2][SH0][H]
O[C@H](CS)[C@@H](O)CS
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MSKPDRVVLIGVAGDSGCGKSTFLNRLADLFGTELMTVICLDDYHSLDRKGRKEAGVTALDPRANNFDLMYEQVKALKNGETIMKPIYNHETGLIDPPEKIEPNRIIVIEGLHPLYDERVRELLDFSVYLDIDDEVKIAWKIQSYEDVLASIEARRPDFKAYIEPQRGHADIVIRVMPTQLIPNDTERKVLRVQLIQREGRDGFEPAYLFDEGSTIQWTPCGRKLTCSYPGIRLAYGPDTYYGHEVSVLEVDGQFENLEEMIYVEGHLSKTDTQYYGELTHLLLQHKDYPGSNNGTGLFQVLTGLKMRAAYERLTSQ
6KEV_3_k12
0
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679
P07813
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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5JB8_1_k12
0
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45073499
Q27743
[CH0][Branch2][Ring1][Ring1][C@H1][C@H1][Branch1][=Branch1][CH0][Branch1][C][CH3][=CH2][CH2][CH2][CH0][Branch1][C][CH3][=CH1][Ring1][#Branch2][=CH0][Branch1][C][CH3][CH1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH0][Ring2][Ring1][Ring1][OH0][H]
C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(C)cc(O)cc1O
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6E5T_1_k12
1
-8.6
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753
P00968
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6STN_2_k12
0
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s543
Q03656
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5F6Z_1_k12
1
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407818
P04181
[PH0][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][CH2][CH2][CH2][CH3]
CCCCOP(O)O
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6FVJ_1_k12
0
-3.8
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753
P00382
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
MdKaLeSeLeMeVaAeIaSeKpNvGqVdIqGaNaGqPlDdIrPqWdSdAwKpGpEpQvLvLvFvKcAvIvTqYaNqQaWeLeLeVeGeRpKsTpFcEvSsMvGpAdLdPpNrRgKaYyAeVyVeTdRcSdSpFdTdSdDpNdEpNrVyLdIyFdPnSdIpKvDvAsLvTvNvLvKvKvIpTdDpHyVyIyVySyGdGdGqEvIsYqKvSvLpIlDvQpVhDfTkLyHkIySkTyIwDhIdEdPdEdGhDdVgYgFhPdEdIhPdSpNqFkRdPwVdFdTkQdDwFdAdStNpIiNtYiSmYiQtImWiQgKgGd
MKLSLMVAISKNGVIGNGPDIPWSAKGEQLLFKAITYNQWLLVGRKTFESMGALPNRKYAVVTRSSFTSDNENVLIFPSIKDALTNLKKITDHVIVSGGGEIYKSLIDQVDTLHISTIDIEPEGDVYFPEIPSNFRPVFTQDFASNINYSYQIWQKG
5ECX_3_k12
0
-3.3
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40677
Q9BXU0
[CH3][S@@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H]
CS(O)(O)O
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SPQPLEQIKLSESQLSGRVGMIEMDLASGRTLTAWRADERFPMMSTFKVVLCGAVLARVDAGDEQLERKIHYRQQDLVDYSPVSEKHLADGMTVGELCAAAITMGDNSAANLLLATVGGPAGLTAFLRQIGDNVTRLDRWETELNEALPGDARDTTTPASMAATLRKLLTSQRLSARSQRQLLQWMVDDRVAGPLIRSVLPAGWFIADKTGAGERGARGIVALLGPNNKAERIVVIYLRDTPASMAERNQQIAGIGAALIEHWQR
1TDL_2_k12
0
-3.7
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753
Q9BV86
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
QdCdPdIvEvDqRlLvAqIvQvDvLlMvIvAqYcAqHvAcVvDqTvVlSdDnIlDvAsVnLlDvVqFaTdEqDqAaVkFeDpLaSvGqIvGpLdThPiQaVgGgHsAvGrIsRsEvFlFsTvNqVlFsAvNwMfSdHgHkAgHkYdLwTaNdFwAdVfTpGaYdEdGpDfTkAtSkMiRkAtYwViIfGiMwGtVaGtKpDvGgRwAiVwTtVaNgGwRmYwFiFfEiVwRgRqTdEpKvGgWiKhAtTrRyYiTyMiDhFgLpMdPdLiSdGtTdLcDvNsAsKd
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3B8L_1_k12
0
-3.3
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753
Q9UVX6
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4N1I_1_k12
0
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8117
P00489
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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6U8T_1_k12
0
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174
Q3ZK57
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6O3V_1_k12
0
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s909
P20813
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6YKO_2_k12
1
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11206084
P06276
[CH1][=CH0][Branch1][Ring2][CH2][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Ring1][#C][OH0][H]
OCC1=C[C@H](O)[C@H](O)[C@@H](O)[C@H]1O
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6GVD_1_k12
1
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s581
P30376
[C@@H1][Branch2][Ring1][Branch1][CH2][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][Branch2][Ring1][#Branch1][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][...
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7YPY_7_k12
2
-6
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445395
P00388
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4YAL_2_k12
1
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8200
P11609
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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MKFTVEREHLLKPLQQVSGPLPILGNLLLQVADGTLSLTGTDLEMEMVARVALVQPHEPGATTVPARKFFDICRGLPEGAEIAVQLEGERMLVRSGRSRFSLSTLPAADFPNLDDWQSEVEFTLPQATMKRLIEATQFSMAHQDVRYYLNGMLFETEGEELRTVATDGHRLAVCSMPIGQSLPSHSVIVPRKGVIELMRMLNPLRVQIGSNNIRAHVGDFIFTSKLVDGRFPDYRRVLPKNPDKHLEAGCDLLKQAFARAAILSNEKFRGVRLYVSENQLKITANNPEQEEAEEILDVTYSGAEMEIGFNVSYVLDVLNA...
4N99_2_k12
0
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753
P02945
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4L2Y_1_k12
0
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4369116
P32882
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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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4UGP_2_k12
2
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s1024
Q80J94
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O=c1ccn([C@H]2C[C@H](O)[C@H](CO[P@@](=O)(O)CP(=O)(O)O)O2)c(=O)[nH]1
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2HRM_1_k12
2
-6.1
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174
O23254
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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8DSK_3_k12
0
-2.9
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174
P26358
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
GdRaVaTkNqQlLlQvYlLcHqKpVpVlMlKvAvLqWvKpHdQpFlAqWvPvFqRlQdPwVpDdAcVvKvLvGvLnPpDcYlHcKvIfIqKvQdPtMaDgMsGvTvIlKnRvRcLsEvNvNvYvYdWpAdAvSvEvCsMvQvDrFlNvTsMnFlTvNsCvYvIrYpNdKdPpTpDdDvInVnLvMsAsQvTvLsEvKvIsFnLvQvKsVvAvSpMgPdQdEdEiQdEtLd
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6DDI_2_k12
0
-2.1
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8117
Q86Y38
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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DQPPKCDISGKEAISALSRAKSKHCRQEIGETYCRHKLGLLMPEKVTRFCPLEGKANKNVQWDEDSVEYMPANPVRIAFVLVVHGRASRQLQRMFKAIYHKDHFYYIHVDKRSNYLHRQVLQVSRQYSNVRVTPWRMATIWGGASLLSTYLQSMRDLLEMTDWPWDFFINLSAADYPIRTNDQLVAFLSRYRDMNFLKSHGRDNARFIRKQGLDRLFLECDAHMWRLGDRRIPEGIAVDGGSDWFLLNRRFVEYVTFSTDDLVTKMKQFYSYTLLPAESFFHTVLENSPHCDTMVDNNLRITNWNRKLGCKCQYKHIVDW...
6EJ7_2_k12
0
-2.9
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71598538
P25103
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6J21_1_k12
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s294
P17597
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7STQ_1_k12
1
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s1125
O81395
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CC1=CC(CO[C@@H]2CN[C@@H](COC[C@@H]3C=C(C)C=C(N)N3)C2)NC(N)=C1
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4CX6_1_k12
1
-9.6
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6503
P00749
[C@@][Branch1][=Branch1][NH0][Branch1][C][H][H][Branch1][Ring2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H]
NC(CO)(CO)CO
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ISGSRTLEQSVGEWLESIGLQQYESKLLLNGFDDVRFLGSNVMEEQDLREIGISDPQHRRKLLQAARSLPKVKPSGSSGENLYFQSGSSGPEYPLFVTVGDWLDSIKMGQYKSNFMAAGFTTFDLISRMSIDDIRRIGVILIGHQRRIVSSIQTLRLHMMHIQEKGFHVQSVGEWLESIGLQQYESKLLLNGFDDVRFLGSNVMEEQDLREIGISDPQHRRKLLQAARSLPKVKPSGSSGENLYFQSGSSGPEYPLFVTVGDWLDSIKMGQYKSNFMAAGFTTFDLISRMSIDDIRRIGVILIGHQRRIVSSIQTLRLHM...
5ZRY_1_k12
0
-3.3
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s738
P47895
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3D4N_2_k12
1
-11.4
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702
P00760
[CH2][Branch1][C][CH3][OH0][H]
CCO
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9D1I_1_k12
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s639
Q8JUX6
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COc1ccc(OC2=CC=C[C@H]3N[C@@H](N)NC(N)=C23)cc1
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1M79_3_k12
1
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444205
O22476
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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3RIZ_1_k12
0
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8117
P00004
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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GDVEKGKKIFVQKCAQCHTVEKGGKHKTGPNLHGLFGRKTGQAPGFTYTDANKNKGITWKEETLMEYLENPKKYIPGTKMIFAGIKKKTEREDLIAYLKKATNE
3NBT_2_k12
0
-3.8
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78225628
P03420
[CH2][Branch1][=N][NH0][Branch1][C][H][C@H1][CH2][CH2][CH2][CH2][CH2][Ring1][=Branch1][CH2][S@@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H]
OS(O)(O)CCNC1CCCCC1
NdIwTeEkEeFaYeQqSqTaCqSkAmVkSiKwGdYfLkSeAfLaRfTdGdWkYaTkSaVkIeTkIeEfLfSaNpIdDvApKvVvKvLlIvKvQvEvLvDvKlYvKvNvAlVvTvElLlQvLvLlMpQpSdTqPfAdTqNpFlLcGlFvLvLaGdVdGdSrAlIcApSvGqVsAvVvCqKvVqLcHvLdEpGpEsVvNvKqIvKvSvAvLpLpSpThNfKwAdVwVdSqLgSpNvGgVdSiVhLiTyFgKyVpLyDyLvKnNvYcIcDvKpQvLnLcTpVsIvEvFsQcQvKnNcNvRlLsLsEvIlTsRvEqFcSnVvNv...
NITEEFYQSTCSAVSKGYLSALRTGWYTSVITIELSNIDAKVKLIKQELDKYKNAVTELQLLMQSTPATNFLGFLLGVGSAIASGVAVCKVLHLEGEVNKIKSALLSTNKAVVSLSNGVSVLTFKVLDLKNYIDKQLLTVIEFQQKNNRLLEITREFSVNAGVTTPVSTYMLTNSELLSLINDMPITNDQKKLMSNNVQIVRQQSYSIMCIIKEEVLAYVVQLPLYGVIDTPCWKLHTSPLCTTNTKEGSNICLTRTDRGWYCDNAGSVSFFPQAETCKVQSNRVFCDTMNSLTLPSEVNLCNVDIFNPKYDCKIMTSKT...
5EA5_3_k12
0
-4.3
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1140
P69907
[CH3][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1]
Cc1ccccc1
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VLSPADKTNVKAAWGKVGAHAGEYGAEALERMFLSFPTTKTYFPHFDLSHGSAQVKGHGKKVADALTNAVAHVDDMPNALSALSDLHAHKLRVDPVNFKLLSHCLLVTLAAHLPAEFTPAVHASLDKFLASVSTVLTSKY
4N8T_1_k12
2
-5.1
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s576
P56817
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5YGX_3_k12
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18767717
B8G5D6
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5RUY_1_k12
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9954280
P44121
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2Q5S_1_k12
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64960
Q00987
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O
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8S63_2_k12
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s631
O26314
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7BLE_1_k12
1
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