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
273
Q3HVN1
[CH2][Branch1][Branch2][CH2][CH2][NH0][Branch1][C][H][H][CH2][CH2][NH0][Branch1][C][H][H]
NCCCCCN
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MAEDKGRKVVVSALQFACTDDVSTNVTTAERLVRAAHKQGANIVLIQELFEGYYFCQAQREDFIQRAKPYKDHPTIMRLQKLAKELGVVIPVSFFEEANNAHYNSIAIIDADGTDLGIYRKSHIPDGPGYEEKFYFNPGDTGFKVFQTKYAKIGVAICWDQWFPEAARAMALQGAEILFYPTAIGSEPHDQSIDSRDHWKRVMQGHAGANLVPLVASNRIGNEIIETEHGKSEIKFYGNSFIAGPTGEIVSIADDKEEAVLIAEFNLDKIKSMRHCWGVFRDRRPDLYKVLLTLDGKNPVLDKGRKVVVSALQFACTDDV...
5H8J_2_k12
0
-4.5
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176
P00438
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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GYTVAVVGATGAVGAQMIKMLEESTLPIDKIRYLASARSAGKSLKFKDQDITIEETTETAFEGVDIALFSAGSSTSAKYAPYAVKAGVVVVDNTSYFRQNPDVPLVVPEVNAHALDAHNGIIACPNCSTIQMMVALEPVRQKWGLDRIIVSTYQAVSGAGMGAILETQRELREVLNDGVKPCDLHAEILPSGGDKKHYPIAFNALPQIDVFTDNDYTYEEMKMTKETKKIMEDDSIAVSATCVRIPVLSAHSESVYIETKEVAPIEEVKAAIAAFPGAVLEDDVAHQIYPQAINAVGSRDTFVGRIRKDLDAEKGIHMWV...
4R51_3_k12
0
-3
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753
P16442
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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TPLDPALFRPDAISDETRGINDFIIKAFEAVPEWWEIGAATVREARARGEGGFPLPPKSERARTIEIEGKGGHKVPLRIIAPESPKGVYLHIHGGGWVLGACDQQDPMLERIAQNAGLACVSVEYRLAPEHPYPAGPDDCEAAALWLVKNAKKEFGTEVLTIGGESAGGHLSAVTLLRMRDRHGYKGFKGANLVFGAFDMSMSPSQRVFGNERLVLRTVDIQKFGDAFLPNGEDRRDPDISPLYANLHDMPPALFTVGTRDALVDDTLFMHARWIAAGNEAELGVFPGGAHGFVAFPGEIARAANAQADAFLRRVTGQ
8Q03_1_k12
0
-2.7
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92209481
P09889
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O=c1ccn([C@H]2C[C@H](O)[C@H](COP(=O)(O)O)O2)c(=O)[nH]1
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KQPISKLTRATPGSAGLDLCSTSHTVLTPEMGPQALSTGIYGPLPPNTFGLILGRSSITMKGLQVYPGVIDNDYTGEIKIMAKAVNNIVTVSQGNRIAQLILLPLIETDNKVQ
3TQ5_2_k12
2
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s378
O53871
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NC1=C2NCN([C@@H]3O[C@@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)C2NCN1
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GSSHHHHHHPDNTIQWDKDADGIVTLTMDDPSGSTNVMNEAYIESMGKAVDRLVAEKDSITGVVVASAKKTFFAGGDVKTMIQARPEDAGDVFNTVETIKRQLRTLETLGKPVVAAINGAALGGGLEIALACHHRIAADVKGSQLGLPEVTLGLLPGGGGVTRTVRMFGIQNAFVSVLAQGTRFKPAKAKEIGLVDELVATVEELVPAAKAWIKEELKANPDGAGVQPWDKKGYKMPGGTPSSPGLAAILPSFPSNLRKQLKGAPMPAPRAILAAAVEGAQVDFDTASRIESRYFASLVTGQVAKNMMQAFFFDLQAINA...
4B3I_2_k12
2
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s1043
Q01063
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COc1ccc([C@@H](C)NOCC(=O)N2C[C@H](C)O[C@@H](C)C2)cc1OC1CCCC1
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7AY6_2_k12
1
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s159
Q5S3I3
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NTNLRTKTLRDGTTAEELFSQDGLSFNDFIILPGFIDFDSSKVNVSGQFTKNILLHLPLVSSPMDTVTESSMARAMALMGGIGVIHNNCTVEQQARMVRSVKLYRNGFIMKPKSVSPDVPVSTIRNIKSEKGISGILVTEGGKYDGKLLGIVCTKDIDFVKDASAPVSQYMTRRENMTVERYPIKLEEAMDVLNRSRHGYLPVLNDKDEVVCLCSRRDAVRARDYPNSSLDRNGHLLCAAATSTREADKGRVAALSEAGIDVLVLDSSQGNTIYQVSFIRWVKKTYPHLEVVAGNVVTQDQAKNLIDAGADSLRIGMCGR...
6RFU_1_k12
1
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64960
O43741
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O
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QARPTVIRWSEGGKEVFISGSFNNWSTKIPLIKSHNDFVAILDLPEGEHQYKFFVDGQWVHDPSEPVVTSQLGTINNLIHVK
4YEE_1_k12
0
-4.4
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s48
P23930
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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](O)[C@@H]3O)[C@@H](O)[C@H]2O)C1
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HMSRQRPVALVTGGRRGIGLGIARALAAKGFDLAITDRESDEAVIHELRGLGGKVAFFKSDLAAVKTHEATVFAVLDAFGGIDCLVNNAGMGAVERGDFLALKPENFDTIMDVNLRGTVFFTQAVVKAMLAADEVRFPRSIVTISSVSSVMTSPERLDYCISKAGLTAFVQGLALRLAEARIGVFEVRPGIIRTDMTAKVAARYDALIEGGLVPMKRWGEASDVGAIVAGLAGGDFIFATGSAIHADGGLSIAKL
5VN2_2_k12
1
-12.1
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1102
Q9U6Y3
[NH0][Branch1][C][H][Branch1][#Branch2][CH2][CH2][CH2][CH2][NH0][Branch1][C][H][H][CH2][CH2][CH2][NH0][Branch1][C][H][H]
NCCCCNCCCN
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SVIKPDMKIKLRMEGAVNGHPFAIEGVGLGKPFEGKQSMDLKVKEGGPLPFAYDILTMAFNRVFAKYPENIVDYFKQSFPEGYSWERSMIYEDGGICNATNDITLDGDCYICEIRFDGVNFPANGPVMQKRTVKWELSTEKLYVRDGVLKSDGNYALSLEGGGHYRCDFKTTYKAKKVVQLPDYHSVDHHIEIISHDKDYSNVNLHEHAEAHS
3LSA_2_k12
0
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8200
P9WP23
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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MRVGVLGAKGKVGTTMVRAVAAADDLTLSAELDAGDPLSLLTDGNTEVVIDFTHPDVVMGNLEFLIDNGIHAVVGTTGFTAERFQQVESWLVAKPNTSVLIAPNFAIGAVLSMHFAKQAARFFDSAEVIELHHPHKADAPSGTAARTAKLIAEARKGLPPNPDATSTSLPGARGADVDGIPVHAVRLAGLVAHQEVLFGTEGETLTIRHDSLDRTSFVPGVLLAVRRIAERPGLTVGLEPLLDLHMRVGVLGAKGKVGTTMVRAVAAADDLTLSAELDAGDPLSLLTDGNTEVVIDFTHPDVVMGNLEFLIDNGIHAVVG...
1P9L_1_k12
0
-3.1
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s252
Q07869
[C@@H1][Branch2][Ring1][Branch1][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][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][R...
NC1=C2NCN([C@@H]3O[C@@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)C2NCN1
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DVQETQKGALKEIQAFIRSRTSYDVLPTSFRLIVFDVTLFVKTSLSLLTLNNIVSAPLWDSEANKFAGLLTMADFVNVIKYYYQSSSFPEAIAEIDKFRLLGLREVERKIGAIPPETIYVHPMHSLMDACLAMSKSRARRIPLIDVDGETGSEMIVSVLTQYRILKFISMNCKETAMLRVPLNQMTIGTWSNLATASMETKVYDVIKMLAEKNISAVPIVNSEGTLLNVYESVDVMHLIQDGDYSNLDLSVGEALLKRPANFDGVHTCRATDRLDGIFDAIKHSRVHRLFVVDENLKLEGILSLADILNYIIYDKTTDNF...
2QRC_1_k12
1
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8117
G7JT50
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OCCOCCO
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6NIC_1_k12
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OCC(O)CO
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8BAO_1_k12
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5VMK_1_k12
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s203
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3NXT_1_k12
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53394295
Q9UJM8
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7JVY_1_k12
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s742
Q84GJ3
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CO[C@H]1O[C@H](CS)[C@@H](O)[C@H](O)[C@H]1O
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6JGT_6_k12
2
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176
D1C7A6
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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3B3O_2_k12
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439352
P20932
[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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2PX6_1_k12
0
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679
P0C0Y8
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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5QOJ_5_k12
0
-1.7
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284
Q42525
[CH1][=Branch1][C][=OH0][OH0][H]
O=CO
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SASALACSAHALNLIEKRTLDHEEMKALNREVIEYFKEHVNPGFLEYRKSVTAGGDYGAVEWQAGSLNTLVDTQGQEFIDCLGGFGIFNVGHRNPVVVSAVQNQLAKQPLHSQELLDPLRAMLAKTLAALTPGKLKYSFFCNSGTESVEAALKLAKAYQSPRGKFTFIATSGAFHGKSLGALSATAKSTFRKPFMPLLPGFRHVPFGNIEAMRTALNECKKTGDDVAAVILEPIQGEGGVILPPPGYLTAVRKLCDEFGALMILDEVQTGMGRTGKMFACEHENVQPDILCLAKALGGGVMPIGATIATEEVFSVLFDNP...
4UOX_2_k12
0
-2
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118987246
Q9NZQ7
[CH0][Branch2][Ring1][Branch2][OH0][CH2][CH0][=CH0][Branch1][C][CH3][CH0][Branch1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][=CH1][CH1][=CH1][Ring1][=N][=CH1][CH1][=CH0][Branch1][S][CH2][NH0][CH2][CH2][CH2][CH2][C@@H1][Ring1][=Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH1][=CH0][Ring2][Ring1][S][BrH0]
Cc1c(COc2ccc(CN3CCCC[C@@H]3C(=O)O)cc2Br)cccc1-c1ccccc1
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5J8O_1_k12
1
-12
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72376510
P49366
[CH2][Branch2][Ring1][Branch1][CH2][C@H1][Branch1][C][CH3][CH2][CH2][CH2][C@@H1][Branch1][C][CH3][CH2][CH2][CH2][C@@H1][Branch1][C][CH3][CH3][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H]
CC(C)CCC[C@H](C)CCC[C@@H](C)CCO[P@@](=O)(O)OP(=O)(O)O
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GKYSSDPEWASIKPIELNDGSDFGAMPLATISYSPEYLEATSYLRAVMAANEMSERALRLTGDIISMNPAHYTVWIYRAKILFALGKDLNEEIEWLNKVALKHLKNYQIWHHRQVLMSSRAHFPTLPPREQDFLMEMFAQDAKSYHVWTYRHWLVRHFKLWDHPREIQDVEALLKADVRNNSAWNHRYMLRFGPRDENEFDAGLHNTTGPSSEKGRLPVVDEDLVDSELQYSQSRILEAPENRSPWSYARGVLQAAGRPLSEWKDFARSFVAVKSSHAIEWLADVYAEEDGSEGSAAEAVKMLTLLKEKYDPIRRNYWEY...
4LNG_2_k12
2
-6.9
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5288331
Q9KGN8
[CH2][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][CH1][=CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][OH0][Ring1][=C]
O=C(O)C1=C[C@H](O)[C@@H](O)CO1
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1RWH_4_k12
2
-5
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s505
P9WIL5
[C@@H1][Branch1][N][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][OH0][C@@H1][Branch2][Ring1][=Branch1][NH0][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH1][CH2][Ring1][O][C@H1][Branch1][Ring1][OH0][H][C@@H1][Ring2][Ring1][=Branch2][OH0][H]
NC1=CCN([C@@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)C(=O)N1
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ENITQWNLQDNGTEGIQRAMFQRGVNRSLHGIWPEKICTGVPSHLATDTELKAIHGMMDASEKTNYTCCRLQRHEWNKHGWCNWYNIEPWILLMNKTQANLTEGQPLRECAVTCRYDRDSDLNVVTQARDSPTPLTGCKKGKNFSFAGILVQGPCNFEIAVENITQWNLQDNGTEGIQRAMFQRGVNRSLHGIWPEKICTGVPSHLATDTELKAIHGMMDASEKTNYTCCRLQRHEWNKHGWCNWYNIEPWILLMNKTQANLTEGQPLRECAVTCRYDRDSDLNVVTQARDSPTPLTGCKKGKNFSFAGILVQGPCNFEI...
4DW3_2_k12
1
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8182
P0DTC1
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6UG0_1_k12
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5255123
O49686
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O=C(O)C1=CC=CNC1
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7Z1Q_1_k12
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174
P11838
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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3GNM_1_k12
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174
P00533
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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81860
O14965
[CH2][Branch1][#Branch1][OH0][CH2][CH2][OH0][CH2][CH3][CH2][OH0][CH2][CH2][OH0][CH3]
CCOCCOCCOCCOC
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753
Q07869
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
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176
P9WIL5
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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3U4G_1_k12
0
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890
A6TAP7
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5KLP_2_k12
2
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753
P29473
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4D37_1_k12
0
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753
P09211
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3BVJ_1_k12
0
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s98
Q5R9X6
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8TD2_1_k12
1
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s912
P29475
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NC1=C2NCN([C@@H]3O[C@@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]3O)[C@@H]2NCN1
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PAPATPYQEDIARYWNNEARPVNLRLGDVDGLYHHHYGIGPVDRAALGDPEHSEYEKKVIAELHRLESAQAEFLMDHLGQAGPDDTLVDAGCGRGGSMVMAHRRFGSRVEGVTLSAAQADFGNRRARELRIDDHVRSRVCNMLDTPFDKGAVTASWNNESTMYVDLHDLFSEHSRFLKVGGRYVTITGCWNPRYGQPSKWVSQINAHFECNIHSRREYLRAMADNRLVPHTIVDLTPDTLPYWELRATSSLVTGIEKAFIESYRDGSFQYVLIAADRV
3VC1_2_k12
1
-9.6
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174
P11309
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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9GCI_4_k12
0
-3
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444205
P01901
[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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1FZO_1_k12
0
-3.2
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11005
Q10469
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3SQJ_1_k12
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s167
Q5SJF8
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2CY0_1_k12
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6503
P0AC18
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NC(CO)(CO)CO
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7SU8_3_k12
0
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71271629
O29329
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COc1ccccc1S(=O)(=O)Nc1ccc2c(c1)CN(C)C(=O)N2
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4E96_3_k12
1
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444205
P14350
[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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6L8Q_1_k12
0
-4.1
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445184
P0C6U8
[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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1T83_1_k12
0
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867
O48661
[CH2][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH0][=Branch1][C][=OH0][OH0][H]
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6O64_1_k12
0
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s595
P07711
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2YJB_1_k12
1
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7808
Q00460
[CH0][Branch1][Ring1][OH0][H][=CH1][CH1][=CH0][Branch1][C][BrH0][CH1][=CH1][Ring1][=Branch2]
Oc1ccc(Br)cc1
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AMHPRKDWYELTRATNWTPSYVTEEQLFPERMSGHMGIPLEKWESYDEPYKTSYPEYVSIQREKDAGAYSVKAALERAKIYENSDPGWISTLKSHYGAIAVGEYAAVTGEGRMARFSKAPGNRNMATFGMMDELRHGQLQLFFPHEYCKKDRQFDWAWRAYHSNEWAAIAAKHFFDDIITGRDAISVAIMLTFSFETGFTNMQFLGLAADAAEAGDYTFANLISSIQTDESRHAQQGGPALQLLIENGKREEAQKKVDMAIWRAWRLFAVLTGPVMDYYTPLEDRSQSFKEFMYEWIIGQFERSLIDLGLDKPWYWDLFL...
3RMK_1_k12
2
-5.6
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s608
Q59560
[C@@H1][Branch2][Ring1][=C][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][OH0][C@@H1][Branch2][Ring1][=C][NH0][CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C][...
NC1=C2NCN([C@H]3C[C@H](O)[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O3)C2NCN1
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MAQQAPDREKALELAMAQIDKNFGKGSVMRLGEEVRQPISVIPTGSISLDVALGIGGLPRGRVIEIYGPESSGKTTVALHAVANAQAAGGIAAFIDAEHALDPEYAKKLGVDTDSLLVSQPDTGEQALEIADMLVRSGALDIIVIDSVAALVPRAEIEGVGLQARLMSQALRKMTGALNNSGTTAIFINQLRTTGGKALKFYASVRLDVRRIETLKDGTDAVGNRTRVKVVKNKVSPPFKQAEFDILYGQGISREGSLIDMGVEHGFIRKSGSWFTYEGEQLGQGKENARKFLLENTDVANEIEKKIKEKLGIGAVVTAE...
2G88_1_k12
1
-8.6
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753
Q00511
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7T47_2_k12
0
-2.8
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767
Q28943
[CH0][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][H]
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9FCD_2_k12
0
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445184
P06276
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OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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4AQD_6_k12
0
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83887
Q8DIF8
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N[C@H](CC(=O)O)C(=O)O
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6V25_1_k12
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53932567
P02945
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CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@H](CO)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
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ITGRPEWIWLALGTALMGLGTLYFLVKGMGVSDPDAKKFYAITTLVPAIAFTMYLSMLLGYGLTMVPFGGEQNPIYWARYADWLFTTPLLLLDLALLVDADQGTILALVGADGIMIGTGLVGALTKVYSYRFVWWAISTAAMLYILYVLFFGFTSKAESMRPEVASTFKVLRNVTVVLWSAYPVVWLIGSEGAGIVPLNIETLLFMVLDVSAKVGFGLILLRSRAIFGEAE
6GA7_1_k12
2
-5.4
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444205
Q4WM08
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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3PFZ_1_k12
0
-4
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64689
Q6EZC3
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7EE5_1_k12
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5U3Z_2_k12
0
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O00459
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5PO1_2_k12
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18609349
P23819
[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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GSKPFSLPILTLSELTNSRFPVPIDSLFTAQNNQVQCQNGRCTLDGELQGTTQLLPTGICAFRGRVTAQINQRDRWHMQLQNLNGTTYDPTDDVPAPLGTPDFKGVVFGMVSQRNVGNDAPGSTRAQQAWVSTYSPQFVPKLGSVNLRISDNDDFQFQPTKFTPVGVNDDDDGHPFRQWELPNYSGELTLNMNLAPPVAPNFPGEQLLFFRSFVPCSGGYNQGIIDCLIPQEWIQHFYQESAPSQSDVALIRYVNPDTGRTLFEAKLHRSGYITVAHSGDYPLVVPANGHFRFDSWVNQFYSLAPM
5LKC_1_k12
0
-4.2
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8172
Q9ERK0
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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AVVASLKPLGFIASAIADGVTDTQVLLPDGASEHDYSLRPSDVKRLQGADLVVWVGPEMEAFMEKSVRNIPDNKQVTIAQLADVKPLLMKGHHHGEYNMHLWLSPEIARATAVAIHEKLVELMPQSRAKLDANLKDFEAQLAATDKQVGNELAPLKGKGYFVFHDAYGYYEKHYGLTPLGHFTVNPEIQPGAQRLHEIRTQLVEQKATCVFAEPQFRPAVVEAVARGTSVRMGTLDPLGTNIKLGKTSYSAFLSQLANQYASCLKGD
2XY4_1_k12
0
-3.8
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79025
Q3Z0S6
[C@@H1][Branch1][Ring1][OH0][H][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][P]
OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
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PKFFYIKSELNGKVLDIGGQNPAPGSKIITWDQKKGPTAVNQLWYTDQQGVIRSKLNDFAIDASHEQIETQPFDPNNPKRAWIVSGNTIAQLSDRDNVLGVIKSDKGASAHICAWKQHGGPNQKFIIESE
2DS0_3_k12
0
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P25321
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P08174
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24871495
P18946
[CH2][Branch2][Ring1][P][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][C@@H1][Branch1][O][CH2][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH3][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH3][C@@H1][Branch2][Ring1][=C][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][C@@H1][Branch1][Branch...
CCCCC(=O)OC[C@H](CO[P@@](=O)(O)OC[C@H](O)CO[P@](=O)(O)OC[C@@H](COC(C)=O)OC(=O)CC)OC(=O)CCC
MdAdPpNdIpRcKcSpHpPpLvLsKvMvIcNcNcSqLaIfDqLpPwAaPfSpNfIaSdApWlWvNlFlGlSvLlLlAvVvClLlMvTlQlIlLvTlGvLvLvLlAvMvHqYaTdAqDaTlSvLcAqFlSvSsVlAvHcTqCcRpNpVpQdYcGsWvLvIsRvNlLlHnAvNlGsAlSvFlFnFlIvCsIlFvLsHnIvGlRsGcLlYqYqGqSvYcLlYlKpEvTlWlNvTlGsVlIvLlLvLvTlLsMvAlTlAvFlVlGvYlVlLrPsWqGfQaMlSsFfWvGvAvTqVvIvTlNlLlFqSlAlIpPpYpIcGrHcTv...
MAPNIRKSHPLLKMINNSLIDLPAPSNISAWWNFGSLLAVCLMTQILTGLLLAMHYTADTSLAFSSVAHTCRNVQYGWLIRNLHANGASFFFICIFLHIGRGLYYGSYLYKETWNTGVILLLTLMATAFVGYVLPWGQMSFWGATVITNLFSAIPYIGHTLVEWAWGGFSVDNPTLTRFFALHFLLPFAIAGITIIHLTFLHESGSNNPLGISSDSDKIPFHPYYSFKDILGLTLMLTPFLTLALFSPNLLGDPENFTPANPLVTPPHIKPEWYFLFAYAILRSIPNKLGGVLALAASVLILFLIPFLHKSKQRTMTFRP...
3L75_1_k12
2
-6.7
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92209481
P0DTC1
[C@@H1][Branch1][N][CH2][OH0][P@@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][OH0][C@@H1][Branch2][Ring1][C][NH0][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH1][=CH1][Ring1][=Branch2][CH2][C@@H1][Ring2][Ring1][Branch1][OH0][H]
O=c1ccn([C@H]2C[C@H](O)[C@H](COP(=O)(O)O)O2)c(=O)[nH]1
MdKvQqYlLlEvLvMlQvKcVlLvDvEpGfTdQfKaNcDdRdTpGdTfGiTwLtSkIdFfGkHdQkMdRkFdNfLcQvDqGaFqPlLfVfTfTlKaRdCdHdLcRlSlIlIvHqEvLlLlWvFlLcQvGlDaTqNaIcApYsLcHvEvNvNpVrTcIpWcDvEvWlAaDdEpNrGrDgLfGfPcVaYrGsKvQqWcRqAfWnPaTdPpDvGgRgHgIdDnQlIvTvTvVlLlNvQcLcKqNpDpPqDqSdRpRpIsIkVgSaArWqNdVvGvErLcDvKrMgAsLhAgPaCqHqAgFmFkQhFwYhVdAdDpGqKeLiSe...
MKQYLELMQKVLDEGTQKNDRTGTGTLSIFGHQMRFNLQDGFPLVTTKRCHLRSIIHELLWFLQGDTNIAYLHENNVTIWDEWADENGDLGPVYGKQWRAWPTPDGRHIDQITTVLNQLKNDPDSRRIIVSAWNVGELDKMALAPCHAFFQFYVADGKLSCQLYQRSCDVFLGLPFNIASYALLVHMMAQQCDLEVGDFVWTGGDTHLYSNHMDQTHLQLSREPRPLPKLIIKRKPESIFDYRFEDFEIEGYDPHPGIKAPVAIMKQYLELMQKVLDEGTQKNDRTGTGTLSIFGHQMRFNLQDGFPLVTTKRCHLRSII...
2A9W_3_k12
2
-6.8
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53932567
P02945
[C@H1][Branch2][Ring1][#C][CH2][OH0][CH2][CH2][C@H1][Branch1][C][CH3][CH2][CH2][CH2][C@H1][Branch1][C][CH3][CH2][CH2][CH2][C@H1][Branch1][C][CH3][CH2][CH2][CH2][C@@H1][Branch1][C][CH3][CH3][Branch2][Ring1][=C][OH0][CH2][CH2][C@H1][Branch1][C][CH3][CH2][CH2][CH2][C@H1][Branch1][C][CH3][CH2][CH2][CH2][C@H1][Branch1][C][C...
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@H](CO)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
IdTvGvRdPvElWlIvWlLlAvLvGlTlAvLlMlGvLvGlTlLvYvFlLvVvKvGcMpGpVdSdDfPpDlAlKvKlFlYsAvIlTqTsLvVlPsAvIlAvFnTvMlYsLvScMvLnLvGpYnGqLwTdMfVaPaFaGpGnEdQtNfPiIdYrWlAsRvYlAvDsWqLlFpTnTvPlLsLlLvLvDsLlAcLvLlVlDvAhDdQpGvTlIsLcAlLlVnGvAlDsGnIlMlIsGvTlGqLsVvGlAlLrTdKhVyYqSvYvRsFvVvWsWlAvIsSsTvAvAsMvLvYvInLlYcVcLlFpFvGpFrTlSvKsAlEvSvMd...
ITGRPEWIWLALGTALMGLGTLYFLVKGMGVSDPDAKKFYAITTLVPAIAFTMYLSMLLGYGLTMVPFGGEQNPIYWARYADWLFTTPLLLLDLALLVDADQGTILALVGADGIMIGTGLVGALTKVYSYRFVWWAISTAAMLYILYVLFFGFTSKAESMRPEVASTFKVLRNVTVVLWSAYPVVWLIGSEGAGIVPLNIETLLFMVLDVSAKVGFGLILLRSRAIFGEAE
6GAC_1_k12
2
-5.4
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753
P75792
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
VdKqVeIeVeTeDeMqDvGfTtFqLaNaDvAvKrTaYhNdQvPvRlFvMvAvQlYvQvElLsKvKvRvGnIrKaFyVeVyAaSyGlNfQdYlYvQlLvIcSvFrFvPvEpLcKsDlEpIhSwFyVcAyEnNqGqAqLwVtYaEhHsGnKhQtLdFhHhGhEfLaTdRlHvElSqRcIqVvIlGvEvLqLvKvDpKvQvLkNwFkVwAwCdGfLdQvSfAiYeVgSaElNpAdPdEpAvFvVcAvLvMvAcKnHrYtHvRgLyKyPhVdKpDdYsQsEpIdDdDgVtLtFfKkFmSkLiNqLaPdDvEvQcIlPvLvVvIq...
VKVIVTDMDGTFLNDAKTYNQPRFMAQYQELKKRGIKFVVASGNQYYQLISFFPELKDEISFVAENGALVYEHGKQLFHGELTRHESRIVIGELLKDKQLNFVACGLQSAYVSENAPEAFVALMAKHYHRLKPVKDYQEIDDVLFKFSLNLPDEQIPLVIDKLHVALDGIMKPVTSGFGFIDLIIPGLHKANGISRLLKRWDLSPQNVVAIGDSGNDAEMLKMARYSFAMGNAAENIKQIARYATDDNNHEGALNVIQAVLDNTYPFN
1RLT_2_k12
0
-4.9
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s308
P9WNX1
[P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Branch1][N][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][=C][NH0][CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][...
Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](N3CNC4=C(N)NCNC43)[C@H](O)[C@@H]1O)c1[nH]c(=O)[nH]c(=O)c1N2
SdTaHeFfDaVeIeVeVeGaAlGaSlMqGnMlAlAlGlYlQlLcAlKvQvGvVgKaTyLeLyVeDhAlFaDdPaPpHdTfNlGaSfHqHdGpDfTkRdIwIqRdHqAlYfGlElGaRlElYcVnPvLlAlLvRvSlQvEvLlWqYvEvLlEcKvEvTdHpHfKhIwFwTdKqTlGwVeLkVeFkGePqKpGpEpSgAsFsVqAvEsTsMvEvAsAcKvEvHvSvLaTdVkDdLkLaEfGaDvEvIvNcKvRvWaPvGqIfThVdPhErNrYmNiAiIiFiEhPrNrSiGgVmLtFrSrErNsCvIsRvAsYsRnEvLnAs...
STHFDVIVVGAGSMGMAAGYQLAKQGVKTLLVDAFDPPHTNGSHHGDTRIIRHAYGEGREYVPLALRSQELWYELEKETHHKIFTKTGVLVFGPKGESAFVAETMEAAKEHSLTVDLLEGDEINKRWPGITVPENYNAIFEPNSGVLFSENCIRAYRELAEARGAKVLTHTRVEDFDISPDSVKIETANGSYTADKLIVSMGAWNSKLLSKLNLDIPLQPYRQVVGFFESDESKYSNDIDFPGFMVEVPNGIYYGFPSFGGCGLKLGYHTFGQKIDPDTINREFGVYPEDESNLRAFLEEYMPGANGELKRGAVCMYTKT...
1EL8_1_k12
1
-12.9
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8117
O60885
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
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6VUY_1_k12
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444205
P01861
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5W5N_2_k12
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79015
P81762
[CH2][Branch1][Ring1][OH0][H][OH0][H]
OCO
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7FX8_1_k12
0
-2.3
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174
O28429
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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MTEKEKMLAEKWYDANFDQYLINERARAKDICFELNHTRPSATNKRKELIDQLFQTTTDNVSISIPFDTDYGWNVKLGKNVYVNTNCYFMDGGQITIGDNVFIGPNCGFYTATHPLNFHHRNEGFEKAGPIHIGSNTWFGGHVAVLPGVTIGEGSVIGAGSVVTKDIPPHSLAVGNPCKVVRKIDNDLPMTEKEKMLAEKWYDANFDQYLINERARAKDICFELNHTRPSATNKRKELIDQLFQTTTDNVSISIPFDTDYGWNVKLGKNVYVNTNCYFMDGGQITIGDNVFIGPNCGFYTATHPLNFHHRNEGFEKAGPI...
5V0Z_2_k12
0
-2.6
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3289295
P00396
[CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH1][CH1][=CH0][Branch1][=C][CH0][=Branch1][=Branch1][=N+1][Branch1][C][H][H][NH0][Branch1][C][H][H][CH1][=CH1][Ring1][S]
NC(=[NH2+])c1ccc(N)cc1
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IINGEDCSPHSQPWQAALVMENELFCSGVLVHPQWVLSAAHCFQNSYTIGLGLHSLEADQEPGSQMVEASLSVRHPEYNRPLLANDLMLIKLDESVSESDTIRSISIASQCPTAGNSCLVSGWGLLANGRMPTVLQCVNVSVVSEEVCSKLYDPLYHPSMFCAGGGQDQKDSCNGDSGGPLICNGYLQGLVSFGKAPCGQVGVPGVYTNLCKFTEWIEKTVQAIINGEDCSPHSQPWQAALVMENELFCSGVLVHPQWVLSAAHCFQNSYTIGLGLHSLEADQEPGSQMVEASLSVRHPEYNRPLLANDLMLIKLDESVS...
2BDH_1_k12
2
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444205
P0DTC2
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8F0I_1_k12
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444205
Q13976
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3GMM_4_k12
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s652
O28126
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STAGKVIKCKAAVLWEEKKPFSIEEVEVAPPKAHEVRIKMVATGICRSDDHVVSGTLVTPLPVIAGHEAAGIVESIGEGVTTVRPGDKVIPLFTPQCGKCRVCKHPEGNFCLKNDLSMPRGTMQDGTSRFTCRGKPIHHFLGTSTFSQYTVVDEISVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTQGSTCAVFGLGGVGLSVIMGCKAAGAARIIGVDINKDKFAKAKEVGATECVNPQDYKKPIQEVLTEMSNGGVDFSFEVIGRLDTMVTALSCCQEAYGVSVIVGVPPDSQNLSMNPMLLLSGRTWKGAIFG...
2OXI_1_k12
1
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72940
P68136
[CH0][=Branch1][C][=OH0][CH1][=CH0][Branch1][C][CH3][CH2][CH2][CH1][=CH1][C@@H1][Branch1][C][CH3][CH2][CH2][C@H1][OH0][C@@][Branch1][Ring1][OH0][H][Branch1][=C][C@H1][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][SH0][CH2][Ring1][#Branch1][CH2][C@H1][Branch1][Branch1][OH0][Ring2][Ring1][N][CH2][Ring1][S]
CC1=CC(=O)O[C@@H]2C[C@@H](CC[C@H](C)C=CCC1)O[C@@](O)([C@@H]1CSC(=O)N1)C2
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6NAS_4_k12
1
-10.8
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444205
P13080
[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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8SLV_4_k12
0
-4.2
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s581
Q02127
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8A3H_1_k12
1
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439353
Q16875
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OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
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4Z4Z_3_k12
0
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753
P06010
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6KRO_1_k12
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444205
Q8BHN3
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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5HJO_4_k12
0
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446996
P16109
[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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1G1S_2_k12
0
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174
A5JTM5
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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1NZY_2_k12
0
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64960
A7LXU3
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O
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6JGG_5_k12
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753
P05413
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3C18_1_k12
0
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124886
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1GSY_1_k12
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s576
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8SF3_1_k12
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