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
P16213
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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MIQRTPKIQVYSRHPAENGKSNFLNCYVSGFHPSDIEVDLLKNGERIEKVEHSDLSFSKDGSFYLLYYTEFTPTEKDEYACRVVHVTLSQPKIVKWDRDM
5CKA_2_k12
0
-2.8
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7403
P02974
[CH0][Branch1][=Branch2][C@@][Branch1][C][CH3][Branch1][C][CH3][CH3][=CH1][CH1][=CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH1][=CH1][Ring1][=C]
CC(C)(C)c1ccc(C(=O)O)cc1
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MEALKIALLGGGTVGSAFYNLVLERAEELSAFGVVPRFLGVLVRDPRKPRAIPQELLRAEPFDLLEADLVVEAMGGVEAPLRLVLPALEAGIPLITANKALLAEAWESLRPFAEEGLIYHEASVMAGTPALSFLETLRGSELLELHGILNGTTLYILQEMEKGRTYAEALLEAQRLGYAEADPTLDVEGIDAAHKLTLLARLLVDPGFPFAEVEAQGIARLTPEVLQKAEARGERVRLVASLFGEGGRWRAAVAPRRLPQDHPLARARGNALWVRARPLGEAFVTGPGAGGGATASGLFADLLRFLSGAPGHLPAPRARP...
6A0R_3_k12
0
-4.7
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679
Q8IL11
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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4R7M_3_k12
0
-2.1
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753
Q8GTB6
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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PQITLWQRPIVTIKVGGQLREALIDTGADDTIFEEINLPGRWKPKLIGGIGGFMKVRQYDQIPIEICGHQAIGTVLVGPTPINVIGRNMLTQIGCTLNF
6OGL_3_k12
0
-3.2
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s950
Q9Y233
[CH2][Branch1][S][CH0][=CH1][CH1][=CH0][CH2][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][NH0][Ring1][#Branch2][H][OH0][CH0][=CH1][CH2][CH0][=CH1][CH1][=CH1][NH0][Branch1][C][H][CH0][Ring1][#Branch1][=CH1][Ring1][O]
C1=CCC2=CC=C(COC3=CCC4=CC=CNC4=C3)NC2=C1
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TSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIR...
4MSC_1_k12
1
-9.8
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588249
P45024
[CH0][=Branch1][C][=OH0][Branch1][#Branch2][NH0][CH2][CH2][CH2][CH2][CH2][CH2][Ring1][#Branch1][CH0][=CH0][Branch1][C][FH0][CH1][=CH1][CH1][=CH0][Ring1][#Branch1][FH0]
O=C(c1c(F)cccc1F)N1CCCCCC1
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MEMEKEFEQIDKSGSWAAIYQDIRHEASDFPSRVAKLPKNKNRNRYRDVSPFDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTVGHFWEMVWEQKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIKSYYTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVRESGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVLLEMRKFRMGLIQTADQLRFSYLAVIEGAKFIMGD
7GSC_1_k12
2
-6.2
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8200
Q2FV22
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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MTKLITTVKEMQHIVKAAKRSGTTIGFIPTMGALHDGHLTMVRESVSTNDITIVSVFVNPLQFGPNEDFDAYPRQIDKDLELVSEVGADIVFHPAVEDMYPGELGIDVKVGPLADVLEGAKRPGHFDGVVTVVNKLFNIVMPDYAYFGKKDAQQLAIVEQMVKDFNHAVEIIGIDIVREADGLAKSSRNVYLTEQERQEAVHLSKSLLLAQALYQDGERQSKVIIDRVTEYLESHISERIEEVAVYSYPQLVEQHEITGRIFISLAVKFSKARLIDNIIIGAEMTKLITTVKEMQHIVKAAKRSGTTIGFIPTMGALHDG...
3AG6_1_k12
0
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753
Q8NKB0
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5PAE_2_k12
0
-3.2
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753
P43457
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7N6V_2_k12
0
-3.2
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447053
P06276
[CH2][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][C][CH3][OH0][Ring1][=N]
C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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6QAE_2_k12
0
-3.5
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Q8N6P7
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177
P24941
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8F4I_6_k12
2
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s861
P24595
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6MV8_1_k12
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s681
P22303
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8K32_1_k12
1
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176
B0BC12
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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KGFLDCESLVALQEMALHPIDLTASGCLSEERIQKNSLSVEGFTYSYATERVDDRCLEALQGLTEERELIKQMECMQQGAIMNRIEGFQSESRPVLHTATRAWVRDQDLHEEAAAIARHSKEEALRLAEFLYIARAKFSTLVQIGIGGSELGPKAMYFAMQGSCPSDKRIFFVSNIDPDNAAEVLREIDLEQTLVVVVSKSGTTLEPAANEELFRQAYQNKGLSIAEHFVAVTSQGSPMDDKSRYLEVFHLWDSIGGRFSATSMVGGVVLGFAFGYEAFIEFLQGAAAIDAHALTPKMRENLPLLSAMLGVWNRNLLGYP...
6OTU_1_k12
0
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753
P04642
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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KIRAKVELTWEYEDEETAKAIANAVNVDNISIPEKLKKSLNLITFPDGARVVTKVKYEGEIESLVVALDDLIFAIKVAEEVLWMKIRAKVELTWEYEDEETAKAIANAVNVDNISIPEKLKKSLNLITFPDGARVVTKVKYEGEIESLVVALDDLIFAIKVAEEVLWSH
7A66_1_k12
0
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s104
Q8DIF8
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CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(C)=O
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8F4F_6_k12
2
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174
184634
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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8EVK_1_k12
0
-2.4
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s429
P30405
[P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Branch1][C][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][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][=CH...
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4QED_1_k12
1
-10.8
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8200
P62943
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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4HNW_1_k12
0
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2RA5_2_k12
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s666
P13794
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8EWV_1_k12
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s20
O25130
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2FNI_1_k12
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174
O96017
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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1YJ2_1_k12
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62551
P46881
[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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3WA2_5_k12
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174
O00408
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5TAR_3_k12
0
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753
C5D5K7
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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ADELVFFVNGKKVVEKNADPETTLLAYLRRKLGLRGTKLGCGEGGCGACTVMLSKYDRLQDKIIHFSANACLAPICTLHHVAVTTVEGIGSTKTRLHPVQERIAKSHGSQCGFCTPGIVMSMYTLLRNQPEPTVEEIEDAFQGNLCRCTGYRPILQGFRTFAPSLFNPEEFMPLDPTQEPIFPPELLRLKDVPPKQLRFEGERVTWIQASTLKELLDLKAQHPEAKLVVGNTEIGIEMKFKNQLFPMIICPAWIPELNAVEHGPEGISFGAACALSSVEKTLLEAVAKLPTQKTEVFRGVLEQLRWFAGKQVKSVASLGG...
3BDJ_1_k12
0
-4.2
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163184906
P28845
[OH0][CH0][Branch1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][=CH1][C@@H1][Branch1][Ring1][OH0][H][CH0][=CH1][CH1][=CH0][CH1][=CH1][CH1][=CH1][CH0][Ring1][=Branch1][=CH0][Ring2][Ring1][=Branch1][Ring1][#Branch2]
O[C@@H]1C=C(c2ccccc2)Oc2c1ccc1ccccc21
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7VNH_1_k12
1
-12.5
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445184
P15090
[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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7LFR_1_k12
0
-3.9
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174
Q49729
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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1Q8Z_2_k12
0
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s299
P14340
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1WPQ_1_k12
1
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8019
Q9XBQ3
[CH2][Branch1][Ring1][OH0][CH3][CH2][OH0][H]
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6SXV_3_k12
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5232593
Q16875
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1]
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3SOY_2_k12
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8117
P29476
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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3G9W_1_k12
0
-3
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s917
P00396
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5ZCQ_6_k12
2
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444205
P0AG33
[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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4BEZ_1_k12
0
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240
Q8DIF8
[CH0][Branch1][Ring1][CH1][=OH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][Branch2]
O=Cc1ccccc1
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3GDN_5_k12
2
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76310
Q7BJX9
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7WPT_4_k12
2
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445395
P00388
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5URD_2_k12
1
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753
Q9AR73
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3RVS_1_k12
0
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MRCVGVGNRDFVEGLSGATWVDVVLEHGGCVTTMAKNKPTLDIELQKTEATQLATLRKLCIEGKITNITTDSRCPTQGEAILPEEQDQNYVCKHTYVDRGWGNGCGLFGKGSLVTCAKFQCLESIEGKIVQHENLKYTVIITVHTGDQHQVGNETQGVTAEITSQASTAEAILPEYGTLGLECSPRTGLDFNEMILLTMKDKAWMVHRQWFFDLPLPWTSGATTKTPTWNRKELLVTFKNAHAKKQEVVVLGSQEGAMHTALTGATEIQTSGGTSIFAGHLKCRLKMDKLKLKGMSYAMCLNTFVLKKEVSETQHGTILI...
1UZG_2_k12
0
-3.5
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8761
P49610
[NH0][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
O=C(O)CN(CCO)CCO
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4AZI_2_k12
0
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46241904
P37171
[CH2][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][CH0][=Branch1][C][=OH0][C@H1][Branch1][=C][CH2][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][CH3][CH1][=CH1][Ring1][Branch2][C@][Ring2][Ring1][Ring2][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][OH0][H]
COc1ccc(C[C@H]2C(=O)[C@@H](O)[C@H](O)C[C@]2(O)C(=O)O)cc1
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MKILVIQGPNLNMLGHRDPRLYGMVTLDQIHEIMQTFVKQGNLDVELEFFQTNFEGEIIDKIQESVGSDYEGIIINPGAFSHTSIAIADAIMLAGKPVIEVHLTNIQAREEFRKNSYTGAACGGVIMGFGPLGYNMALMAMVNILAEMKAFQEAQKNNMKILVIQGPNLNMLGHRDPRLYGMVTLDQIHEIMQTFVKQGNLDVELEFFQTNFEGEIIDKIQESVGSDYEGIIINPGAFSHTSIAIADAIMLAGKPVIEVHLTNIQAREEFRKNSYTGAACGGVIMGFGPLGYNMALMAMVNILAEMKAFQEAQKNN
2XB9_2_k12
1
-9.4
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s291
C0KTJ6
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3LQF_2_k12
1
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445184
O58802
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OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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5AZ5_2_k12
0
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s165
P25605
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6U9D_3_k12
2
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90655273
P11473
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7DWN_1_k12
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163410400
P0C0Y9
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7ZKF_1_k12
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6XNP_1_k12
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92332561
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5F87_2_k12
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s1067
Q8BHN3
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3ZMJ_2_k12
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[CH3][C@@H1][Branch1][C][CH3][OH0][H]
CC(C)O
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MEATLEQHLEDTMKNPSIVGVLCTDSQGLNLGCRGTLSDEHAGVISVLAQQAAKLTSDPTDIPVVCLESDNGNIMIQKHDGITVAVHKMAS
3MS6_3_k12
0
-2.5
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s221
Q9Y233
[C@@H1][Branch2][Ring1][Branch1][C@@H1][NH0][Branch1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][NH0][Branch1][C][H][CH1][=CH1][Ring1][N][NH0][Branch1][C][H][NH0][Branch1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH2][CH2][CH0][Ring2][Ring1][=Branch2][=OH0]
O=C1CCN(c2ccccc2)N[C@H]1[C@H]1C=CNN1c1ccccc1
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QGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEET
5SGW_1_k12
1
-8.5
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174
P02722
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4I4J_3_k12
0
-2.8
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177
P89116
[CH1][=Branch1][C][=OH0][CH3]
CC=O
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RVARMPVDRNAPYYNMNHKHRGMAIIFNHEHFDIHSLKSRTGTNVDSDNLSKVLKTLGFKVTVFPNLKSEEINKFIQQTAEMDHSDADCLLVAVLTHGELGMLYAKDTHYKPDNLWYYFTADKCPTLAGKPKLFFIQACQGDRLDGGITLSRSYRIPVHADFLIAFSTVPGYFSWRNTTRGSWFMQALCEELRYAGTERDILTLLTFVCQKVALDFESNAPDSAMMHQQKQVPCITSMLTRLLVFGKKQSHLDEVD
1M72_1_k12
0
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176
P08246
[CH0][Branch1][C][OH1][Branch1][C][CH3][=OH0]
CC(=O)O
RdPvElSlEvLlIlRlQvSlWcRvVvVcSvRvSpPqLlEvHlGlTlVqLlFqAvRqLlFcAvLvEpPvSvLcLqPqLlFdQdYdNpGnRdQgFdSpSdPsEvDvSlLvSvSdPpEvFsLsDvHvIsRsKvVvMsLvVvIvDvAvAlVsTvNvVvEpDpLnSvSvLcElEvYvLlTlSvLvGlRlKvHcRvAvVsGpVdRdLlSvSsFlSvTsVsGlEvSsLnLlYvMsLsEcKvSvLqGpPvDsFcTdPpAsTvRsTvAsWsSvRvLsYsGvAvVsVsQvAsMsScRcGnWvDvGd
RPESELIRQSWRVVSRSPLEHGTVLFARLFALEPSLLPLFQYNGRQFSSPEDSLSSPEFLDHIRKVMLVIDAAVTNVEDLSSLEEYLTSLGRKHRAVGVRLSSFSTVGESLLYMLEKSLGPDFTPATRTAWSRLYGAVVQAMSRGWDG
6I40_2_k12
0
-2.2
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445184
P27487
[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
PdGdAdTdLdCdLdGdHdHdAfVdPpNdGfTaLwVaKcTdIpTpDdDrQtIfEtVfTrNdAwTdEwLqVaQfSeSdSfTpGlKaIaCaNcNpPdHwRnIeLaDeGqIvDqCdTdLpIvDcAlLlLqGaDqPqHvCnDvVvFqQaNfEpTfWtDqLeFyVeEyReSpKnAhFdSgNqCaYfPaYaDdVePdDpYpAvSvLvRqSwLqVvAqSqSqGgTtLsEhFwIdTfEdGdFdTdWqTpGfVwTdQwNfGdGfSdNpAsCrKdRhGpPpGdStGhFhFrSpRfLwNiWfLtTfKgSdGpSqTaYqPdVkLgNkVdTkMd...
PGATLCLGHHAVPNGTLVKTITDDQIEVTNATELVQSSSTGKICNNPHRILDGIDCTLIDALLGDPHCDVFQNETWDLFVERSKAFSNCYPYDVPDYASLRSLVASSGTLEFITEGFTWTGVTQNGGSNACKRGPGSGFFSRLNWLTKSGSTYPVLNVTMPNNDNFDKLYIWGVHHPSTNQEQTSLYVQASGRVTVSTRRSQQTIIPNIGSRPWVRGLSSRISIYWTIVKPGDVLVINSNGNLIAPRGYFKMRTGKSSIMRSDAPIDTCISECITPNGSIPNDKPFQNVNKITYGACPKYVKQNTLKLATGMRNVPEPGA...
6NHP_3_k12
0
-4
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445184
P51529
[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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VTGLHVQGGRLLEGNGNDFVMRGVNHAHTWYPGQTRSLADIKALGANTVRVVLSDGHRWTRNGPADVAAVIDRCKANRLICVLEVHDTTGYGEEPAAGTLDHAADYWISLMDVLAGQEDYVIVNIGNEPWGNTDPAGWTAPTIAAVKKLRAAGLAHTLMIDAPNWGQDWQGVMRADARSVYEADPTGNLLFSIHMYSVFDTAAEIDDYLEAFVDAGLPLVIGAFGGPPDQWGDPDEDTMLAAAERLRLGYLAWSWSGNTDPVLDLAIGFDPDRLSGWGQRVFHGVHGIGETSREATVFGKLA
4Y7E_1_k12
0
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76804
P25152
[CH0][Branch1][#Branch1][CH2][NH0][Branch1][C][H][H][=CH1][CH1][=CH0][Branch1][=Branch2][C@@][Branch1][C][FH0][Branch1][C][FH0][FH0][CH1][=CH1][Ring1][=C]
NCc1ccc(C(F)(F)F)cc1
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STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGA...
7QMI_2_k12
2
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753
P06721
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4DZD_1_k12
0
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s641
Q8IUF8
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CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@](=O)(O)OC[C@@H](O)CO)OC(=O)CCCCC
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ANLWERFCNWVTSTDNRLYVGWFGVIMIPTLLAATICFVIAFIAAPPVDIDGIREPVSGSLLYGNNIITGAVVPSSNAIGLHFYPIWEAASLDEWLYNGGPYQLIIFHFLLGASCYMGRQWELSYRLGMRPWICVAYSAPLASAFAVFLIYPIGQGSFSDGMPLGISGTFNFMIVFQAEHNILMHPFHQLGVAGVFGGALFCAMHGSLVTSSLIRETTETESANYGYKFGQEEETYNIVAAHGYFGRLIFQYASFNNSRSLHFFLAAWPVVGVWFTALGISTMAFNLNGFNFNHSVIDAKGNVINTWADIINRANLGMEV...
8F4C_7_k12
1
-7.2
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444205
P04058
[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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SELLVNTKSGKVMGTRVPVLSSHISAFLGIPFAEPPVGNMRFRRPEPKKPWSGVWNASTYPNNCQQYVDEQFPGFSGSEMWNPNREMSEDCLYLNIWVPSPRPKSTTVMVWIYGGGFYSGSSTLDVYNGKYLAYTEEVVLVSLSYRVGAFGFLALHGSQEAPGNVGLLDQRMALQWVHDNIQFFGGDPKTVTIFGESAGGASVGMHILSPGSRDLFRRAILQSGSPNCPWASVSVAEGRRRAVELGRNLNCNLNSDEELIHCLREKKPQELIDVEWNVLPFDSIFRFSFVPVIDGEFFPTSLESMLNSGNFKKTQILLGV...
1H23_1_k12
0
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8172
K5BDL0
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
PdHvDdPlSfFdTdPlTvQvLlAlAvRlAlAvYvLlLqRvGvNqDdLpGdTqMeTgTfAqAfPvLaLlYgPnHfMaWfSvWvDsAlAlFlVlAlIlGlLcAlPvLpSdVlElRsAsVlVsEsLvDvTvLqLlSlAfQaWwRqNqGlMaIrPaHgItVwFgAdNpGpVdDdGqYaFpPpGdPlAvRlWlAvTlAcTpLqAaDpNrAtPhRvNpRtLrTgShGlIfThQaPfPlVlHnAlIvAsVlQvRsInLcEvHsAqRvTvRpGdRdSvTsRnAvVsAsElAvFsLcDvRvRcWvGvDsLsMlRsWnHlRvWcLqAqEc...
PHDPSFTPTQLAARAAYLLRGNDLGTMTTAAPLLYPHMWSWDAAFVAIGLAPLSVERAVVELDTLLSAQWRNGMIPHIVFANGVDGYFPGPARWATATLADNAPRNRLTSGITQPPVHAIAVQRILEHARTRGRSTRAVAEAFLDRRWGDLMRWHRWLAECRDRNERGRITLYHGWESGMANSPRWDSAYANVVPGKLPEYQRADNVIITDPSQRPSDGEYDRYLWLLEEMKAVRYDDERLPSVMSFQVEDVFFSAIFSVACQVLAEIGEDYKRPHADVKDLYLWAERFRAGVVETTDQRTGAARDFDVLAEKWLVTETA...
5OIW_1_k12
0
-3.8
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2V38_3_k12
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5DNV_1_k12
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439709
Q05603
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OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O
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O95393
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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E3PY99
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OCC(O)CO
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MMIRGIRGATTVERDTEEEILQKTKQLLEKIIEENHTKPEDVVQMLLSATPDLHAVFPAKAVRELSGWQYVPVTCMQEMDVTGGLKKCIRVMMTVQTDVPQDQIRHVYLEKAVVLRPDLSLTKNTELMMIRGIRGATTVERDTEEEILQKTKQLLEKIIEENHTKPEDVVQMLLSATPDLHAVFPAKAVRELSGWQYVPVTCMQEMDVTGGLKKCIRVMMTVQTDVPQDQIRHVYLEKAVVLRPDLSLTKNTEL
1DBF_1_k12
0
-4
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s613
Q04609
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][C@H1][OH0][C@H1][Ring1][Ring1][CH2][OH0][H]
OCCOC[C@H]1O[C@H]1CO
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6H7Y_6_k12
0
-3.3
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5288845
P0DTC1
[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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5V94_1_k12
0
-3.8
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84130
Q2TW47
[CH2][Branch1][Branch2][CH2][CH2][CH0][Branch1][C][CH3][=OH0][CH0][=Branch1][C][=OH0][OH0][CH2][CH3]
CCOC(=O)CCCC(C)=O
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6EOI_2_k12
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s392
O59952
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8IVE_2_k12
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753
P31947
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5IQJ_3_k12
0
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867
O14976
[CH2][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH0][=Branch1][C][=OH0][OH0][H]
O=C(O)CC(=O)O
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6KXL_6_k12
0
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s122
Q3L887
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5CAP_1_k12
1
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P14941
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4A5O_2_k12
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P00523
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5V4D_1_k12
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s963
P51449
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CC(C)=CCN(C(=O)N(C)[C@H]1CC[C@H](C2=CCNC=C2)CC1)c1cccc(NC(=O)c2ccccc2)c1
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5VB6_1_k12
1
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s691
P15090
[CH2][Branch1][O][CH2][CH2][NH0][CH2][CH2][OH0][CH2][CH2][Ring1][=Branch1][S@@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H]
OS(O)(O)CCCN1CCOCC1
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4XP9_5_k12
0
-3.5
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5232593
C3YWU0
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1]
C1=CNCN1
EdIpPdLfKpYqGaAaTdNdEdGfKaRdQdDdPpAlMsQlKlFvRqDlNlRqLeGeAaFeIeHdWeGdLlYlAlIvPcGqGqEdWdNpGhKrVhYdGpGaAaAsEvWcLsKcSvWvAvKvVpPaAlDvErWsLlKvLsMlDqQvWqNdPqTqKvFaDdAlKlKvWvAlKvMlAcKvElMlGsTgKqYaVyKeIyTeTqKaHdHqEsGgFaCgLlWaPdSaKpYlTdKpYrTyVcAcNpThPpYnKnRdDnIrLvGvEsLnVlKvAnYnNvDvEsGnIhDaVyHaFyYeFySeVlMnDhWsSnNqPpDlYdRdYlDaIdKd...
EIPLKYGATNEGKRQDPAMQKFRDNRLGAFIHWGLYAIPGGEWNGKVYGGAAEWLKSWAKVPADEWLKLMDQWNPTKFDAKKWAKMAKEMGTKYVKITTKHHEGFCLWPSKYTKYTVANTPYKRDILGELVKAYNDEGIDVHFYFSVMDWSNPDYRYDIKSKEDSIAFSRFLEFTDNQLKELATRYPTVKDFWFDGTWDASVKKNGWWTAHAEQMLKELVPGVAINSRLRADDKGKRHFDSNGRLMGDYESGYERRLPDPVKDLKVTQWDWEACMTIPENQWGYHKDWSLSYVKTPIEVIDRIVHAVSMGGNMVVNFGPQ...
4J27_1_k12
0
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221493
P00415
[CH2][CH2][C@@H1][Branch1][Ring1][OH0][H][CH2][C@H1][CH2][C@@H1][Branch1][Ring1][OH0][H][C@@H1][C@@H1][Branch1][#Branch1][C@@][Ring1][=C][Ring1][Branch2][CH3][CH2][C@H1][Branch1][Ring1][OH0][H][C@@][Branch1][C][CH3][C@H1][Ring1][O][CH2][CH2][C@@H1][Ring1][=Branch1][C@H1][Branch1][C][CH3][CH2][CH2][CH0][=Branch1][C][=OH...
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
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HQTHAYHMVNPSPWPLTGALSALLMTSGLTMWFHFNSMTLLMIGLTTNMLTMYQWWRDVIRESTFQGHHTPAVQKGLRYGMILFIISEVLFFTGFFWAFYHSSLAPTPELGGCWPPTGIHPLNPLEVPLLNTSVLLASGVSITWAHHSLMEGDRKHMLQALFITITLGVYFTLLQASEYYEAPFTISDGVYGSTFFVATGFHGLHVIIGSTFLIVCFFRQLKFHFTSNHHFGFEAAAWYWHFVDVVWLFLYVSIYWWGSFENRVAEKQKLFQEDNGLPVHLKGGATDNILYRVTMTLCLGGTLYSLYCLGWASFPHK
8GCQ_3_k12
2
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753
P9WIL1
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5EU5_2_k12
0
-3.6
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12000813
P61823
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6UG7_5_k12
0
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s520
P04191
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MASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF
1EL3_1_k12
1
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444205
Q68396
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3S98_1_k12
0
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s731
P0AG33
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NC1NCN(Cc2ccccc2)C2=C1NCN2
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4BR3_2_k12
2
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s725
Q5JD03
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5X0G_1_k12
1
-8.5
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