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
439284
P42403
[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][N][CH2][OH0][P@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][OH0][Ring2][Ring1][Branch1]
O=P(O)(O)OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
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HLKPFPPEFLWGAASAAYQVEGAWNEDGKGLSVWDVFAKQPGRTFKGTNGDVAVDHYHRYQEDVALMAEMGLKAYRFSVSWSRVFPDGNGAVNEKGLDFYDRLIEELRNHGIEPIVTLYHWDVPQALMDAYGAWESRRIIDDFDRYAVTLFQRFGDRVKYWVTLNQQNIFISFGYRLGLHPPGVKDMKRMYEANHIANLANAKVIQSFRHYVPDGKIGPSFAYSPMYPYDSRPENVLAFENAEEFQNHWWMDVYAWGMYPQAAWNYLESQGLEPTVAPGDWELLQAAKPDFMGVNYYQTTTVEHNPPDGVGTSSGIPGLF...
4ZFM_5_k12
2
-6.3
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s143
Q27793
[CH1][=CH1][CH0][=CH0][Branch1][Branch2][NH0][Branch1][C][H][CH2][Ring1][#Branch1][NH0][Branch1][C][H][CH1][=CH0][Ring1][=Branch2][CH2][NH0][Branch1][C][H][H]
NCc1c[nH]c2c1C=CCN2
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4XRL_1_k12
2
-5.3
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s95
P94538
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][CH0][=Branch1][=Branch2][=CH0][Ring1][Branch2][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH2][NH0][Ring1][#Branch2][C@@H1][OH0][C@H1][Branch1][Ring2][CH2][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Ring1][#Branch2][OH0][H]
NC1=C2NCN([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C2NCN1
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MRIESPQNPRVKALAALKERKERERTGRFLVEGRREVERALEAGLSLETLLLGPKARPEDRALAGGAEVLELSERALARVSTRENPAQVLGVFRLPRRSLAGVTLGAAPLVLVLLGLEKPGNLGAILRAADGAGADLVLVAEGVDLFSPQVIRNSTGAVFALPVYPVAEGEAARFLEEHNLPLVAATPEGERLYWEGDYRGGVAFLLGAEDKGLPEAWKRRAQVRVRIPMRGRADSLNVAVTAALLLYEALRQRSGGAPL
4X3M_1_k12
1
-7.8
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75282143
P28482
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O=C1CCCCC(CO)=CCCOC(=O)c2c(O)cc(O)c(Cl)c2C1
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2XD6_2_k12
1
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767
P22985
[CH0][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][H]
O=C(O)O
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2E3T_2_k12
0
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447053
P06276
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C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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8AM2_2_k12
0
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3777159
P0DOX7
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[NH3+]C(CO)(CO)CO
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4J6R_4_k12
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753
Q04609
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6C99_2_k12
0
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174
P9WKD3
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3LD4_2_k12
0
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753
P79800
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7RT2_3_k12
0
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5232593
P42212
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1]
C1=CNCN1
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6D2M_1_k12
0
-1.8
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3688256
Q9Y2J2
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NC(=O)CN1CCN(C(=O)c2ccco2)CC1
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PKSMQCKVILLDGSEYTCDVEKRSRGQVLFDKVCEHLNLLEKDYFGLTYRDAENQKNWLDPAKEIKKQVRSGAWHFSFNVKFYPPDPAQLSEDITRYYLCLQLRDDIVSGRLPCSFVTLALLGSYTVQSELGDYDPDECGSDYISEFRFAPNHTKELEDKVIELHKSHRGMTPAEAEMHFLENAKKLSMYGVDLHHAKDSEGVEIMLGVCASGLLIYRDRLRINRFAWPKVLKISYKRNNFYIKIRPGEFEQFESTIGFKLPNHRAAKRLWKVCVEHHTFFRLL
5S00_1_k12
2
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753
A0A0J6G7P5
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5JQI_1_k12
0
-3.5
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s131
Q9JLT4
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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
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QQSFDLLVIGGGSGGLACAKEAAQLGKKVAVADYVEPSPRGTKWGLGGTCVNVGCIPKKLMHQAALLGGMIRDAHHYGWEVAQPVQHNWKTMAEAVQNHVKSLNWGHRVQLQDRKVKYFNIKASFVDEHTVRGVDKGGKATLLSAEHIVIATGGRPRYPTQVKGALEYGITSDDIFWLKESPGKTLVVGASYVALECAGFLTGIGLDTTVMMRSIPLRGFDQQMSSLVTEHMESHGTQFLKGCVPSHIKKLPTNQLQVTWEDHASGKEDTGTFDTVLWAIGRVPETRTLNLEKAGISTNPKNQKIIVDAQEATSVPHIYA...
3DGZ_1_k12
1
-10.8
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446404
Q8R4A8
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5G53_3_k12
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s76
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8C9J_2_k12
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679
P00523
[OH0][=S@@][Branch1][C][CH3][CH3]
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6YPS_1_k12
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753
P03951
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6Q1G_1_k12
0
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1176
D0VWR1
[CH0][=Branch1][C][=OH0][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][H]
NC(N)=O
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4OMX_1_k12
0
-3
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s392
Q65900
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CNC(=O)C1=CNC(C)S1
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7H3N_2_k12
0
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753
Q5SIT4
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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MRIQVNAKGAARLLSRHLWVFRRDVVSGPETPGLYPVYWGRRFLALALYNPHTDLAVRAYRFAPAEDPVAALLENLAQALARREAVLRQDPEGGYRLVHAEGDLLPGLVVDYYAGHAVVQATAHAWEGLLPQVAEALRPHVQSVLAKNDARTRELEGLPLYVRPLLGEVPERVQVQEGRVRYLVDLGAYLDQRENRLYMERFRGERALDVFSYAGGFALHLALGFREVVAVDSSAEALRRAEENARLNGLGNVRVLEANAFDLLRRLEKEGERFDLVVLDPPAFAKGKKDVERAYRAYKEVNLRAIKLLKEGGILATASC...
2CWW_3_k12
0
-3.1
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4813
P24941
[CH1][=Branch2][Ring1][C][=CH1][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][CH0][Branch1][Ring1][OH0][H][=CH1][Ring1][#Branch2][CH0][=CH1][CH0][Branch1][Ring1][OH0][H][=CH1][CH0][Branch1][Ring1][OH0][H][=CH1][Ring1][#Branch2]
Oc1cc(O)cc(C=Cc2ccc(O)c(O)c2)c1
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8SRL_1_k12
1
-8.8
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439357
P51765
[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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5246742
P84793
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5A56_2_k12
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985
P50362
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3OCJ_2_k12
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5288834
P11838
[CH3][C@][Branch1][C][CH3][Branch1][Ring1][OH0][H][CH2][C@H1][Branch1][C][CH3][OH0][H]
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8Q0Z_3_k12
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171148493
Q26695
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2E3R_1_k12
1
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444205
P31723
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2RI9_2_k12
0
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79025
Q13569
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OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
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7W2T_2_k12
1
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16124969
C5D4J5
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Cc1cn(C[C@H](N)C(=O)O)c(=O)n(Cc2c(C(=O)O)sc(Br)c2Br)c1=O
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2QS1_2_k12
1
-9
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996
P9WNN9
[CH0][Branch1][Ring1][OH0][H][=CH1][CH1][=CH1][CH1][=CH1][Ring1][Branch2]
Oc1ccccc1
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VNQHLCGSHLVEALYLVCGERGFFYTFVNQHLCGSHLVEALYLVCGERGFFYTIVEQCCTSICSLYQLENYCNNQHLCGSHLVEALYLVCGERGFFYT
5UU3_1_k12
0
-4.9
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21434953
P0ACU4
[CH2][CH1][=CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][CH1][=CH0][NH0][Branch1][Ring1][CH2][CH3][CH0][Branch1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][=CH0][CH1][=CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][CH1][=CH1][CH0][Ring1][=Branch2][=CH0][Ring2][Ring1][N][Ring2][Ring1][Branch1]
CCN1C2=CC(N)=CCC2=c2ccc(N)cc2=C1c1ccccc1
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TSKKEMILRTAIDYIGEYSLETLSYDSLAEATGLSKSGLIYHFPSRHALLLGMHELLADDWDKELRDITRDPEDPLERLRAVVVTLAENVSRPELLLLIDAPSHPDFLNAWRTVNHQWIPDTDDLENDAHKRAVYLVQLAADGLFVHDYIHDDVLSKSKRQAMLETILELIPMRTSKKEMILRTAIDYIGEYSLETLSYDSLAEATGLSKSGLIYHFPSRHALLLGMHELLADDWDKELRDITRDPEDPLERLRAVVVTLAENVSRPELLLLIDAPSHPDFLNAWRTVNHQWIPDTDDLENDAHKRAVYLVQLAADGLFV...
2ZOZ_1_k12
1
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5MEF_2_k12
0
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174
P00760
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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3TMG_2_k12
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s147
A4X3Q0
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2Q6K_1_k12
2
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s662
P53634
[CH1][Branch1][#C][NH0][Branch1][C][H][CH2][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][NH0][Ring2][Ring1][Ring2][H]
c1ccc(CCNC2Nc3ccccc3N2)cc1
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QPEPDMITIFIGTWNMGNAPPPKKITSWFLSKGQGKTRDDSADYIPHDIYVIGTQEDPLSEKEWLEILKHSLQEITSVTFKTVAIHTLWNIRIVVLAKPEHENRISHICTDNVKTGIANTLGNKGAVGVSFMFNGTSLGFVNSHLTSGSEKKLRRNQNYMNILRFLALGDKKLSPFNITHRFTHLFWFGDLNYRVDLPTWEAETIIQKIKQQQYADLLSHDQLLTERREQKVFLHFEEEEITFAPTYRFERLTRDKYAYTKQKATGMKYNLPSWCDRVLWKSYPLVHVVCQSYGSTSDIMTSDHSPVFATFEAGVTSQFV...
5RWZ_2_k12
2
-6.1
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s722
Q8IBS5
[C@H1][Branch2][Ring1][=N][NH0][Branch2][Ring1][Branch2][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][H][Branch2][Ring2][Branch1][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][CH2][CH2][CH2][CH0][Branch2][Ring1][Ring1][NH0][Branch1]...
CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCC(=O)NCCCCCCc1ccccc1
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6C6C_4_k12
1
-9.3
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33032
O00560
[C@@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H]
N[C@@H](CCC(=O)O)C(=O)O
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7FSJ_3_k12
0
-3.9
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445395
Q1M667
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MDQKQFEKIRAVFDRSGVALTLVDMSLPEQPLVLANPPFLRMTGYTEGQILGFNCRFLQRGDENAQARADIRDALKLGRELQVVLRNYRANDEPFDNLLFLHPVGGRPDAPDYFLGSQFELGRSGNSEEAAAAGHAGALTGELARIGTVAARLEMDSRRHLAQAAAALVRAWERRG
4HNB_2_k12
1
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s869
P03951
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COC(=O)Nc1ccc2c(c1)NC(=O)C[C@@H](C)CCC[C@@H](NC(=O)C=Cc1cc(Cl)ccc1N1CNNN1)[C@@H]1NC=C2N1
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IVGGTASVRGEWPWQVTLHTTSPTQRHLCGGSIIGNQWILTAAHCFYGVESPKILRVYSGILNQSEIKEDTSFFGVQEIIIHDQYKMAESGYDIALLKLETTVGYGDSQRPICLPSKGDRNVIYTDCWVTGWGYRKLRDKIQNTLQKAKIPLVTNEECQKRYRGHKITHKMICAGYREGGKDACKGDSGGPLSCKHNEVWHLVGITSWGEGCAQRERPGVYTNVVEYVDWILEKTQAV
5Q0E_2_k12
1
-12.6
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25167215
P11838
[C@@H1][Branch1][=N][C@H1][Branch1][C][CH3][CH2][CH2][CH1][=CH0][Branch1][C][CH3][CH3][CH2][CH2][C@H1][C@@H1][CH2][CH1][=CH0][CH2][C@@H1][Branch1][Ring1][OH0][H][CH2][CH2][C@][Ring1][Branch2][Branch1][C][CH3][C@H1][Ring1][=N][CH2][CH2][C@][Ring2][Ring1][N][Ring1][P][CH3]
CC(C)=CCC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
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LTEIEHLVQSVCKSYRETCQLRLEDLLRQRSNIFSREEVTGYQRKSMWEMWERCAHHLTEAIQYVVEFAKRLSGFMELCQNDQIVLLKAGAMEVVLVRMCRAYNADNRTVFFEGKYGGMELFRALGCSELISSIFDFSHSLSALHFSEDEIALYTALVLINAHRPGLQEKRKVEQLQYNLELAFHHHLHKTHRQSILAKLPPKGKLRSLCSQHVERLQIFQHLHPIVVQAAFPPLYKELFS
6T4J_1_k12
1
-11.7
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64960
P00918
[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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4XN3_3_k12
2
-5.1
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8172
P36217
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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AETAPLRVQLIAKTDFLAPPDVPWTTDADGGPALVEFAGRACYQSWSKPNPTNAGYLRHIMDVGHFSVLEHASVSFYITGISRSCTHELIRHRHFSYSQLSQRYVPEKDSRVVVPPGMEDDADLRHILTEAADAARATYSELLAKLEAKFADQPNAILRRKQARQAARAVMPNATETRIVVTGNYRAWRHFIAMRASEHADVEIRRLAIECLRQLAAVAPAVFADFEVTTLADGTEVATSPLETAPLRVQLIAKTDFLAPPDVPWTTDADGGPALVEFAGRACYQSWSKPKTATNAGYLRHIMDVGHFSVLEHASVSFYI...
2GQ2_2_k12
0
-3.7
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s413
P0DTC1
[C@@H1][Branch2][Ring1][#C][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][C@@H1][Branch1][=C][CH2][C@@H1][CH2][CH2][CH2][NH0][Branch1][C][H][CH0][Ring1][#Branch1][=OH0][CH2][NH0][Branch1][C][H][H][NH0][Branch2][Ring1][=N][CH0][=Branch1][C][=OH0][C@H1][Branch1][=Branch2][C@@][Branch1][C][CH3][Branch1][C][CH3][CH3][NH0][Br...
CC(C)(C)[C@H](NC(=O)C(F)F)C(=O)N1C[C@H]2[C@@H]([C@@H]1C(=O)N[C@H](CN)C[C@@H]1CCCNC1=O)C2(C)C
SdGaFdRdKqMdAaFaPdScGvKlVqElGlCfMwVkQwVkTaCaGdThTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVsIlCpTdSpEvDcMqLqNpPhNdYsEvDvLsLvIvRpKdSdNqHqNrFiLfViQdAdGpNnVdQtLfRrVfIdGdHwSdMdQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsThPfKaYeKdFfVdRaIdQdPaGlQaTkFwSkVwLqAfCdYaNnGrSgPgSdGdViYgQmCwAtMqRfPpNlFrTwIiKqGdSdFhLdNpGrSrCfGqStVwGtFwNdIdDdYqDgCyVtShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ
8FTC_1_k12
1
-8.3
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8117
Q9P0L2
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
KdPfRaSaLdReFdTdWpSqMfKpTfTwSaSaMdDdPqNqDvMqMvRvElIlRvKvVlLcDvAvNqNvCkDdYwEdQcKpEdRvFfLkLtFwCiVwHdGdDdApRvQdDqSqLtVwQtWkEmMwEgVwChKqLhPvRvLvSrLiNiGtViRgFiKgRtIdSdGhTdSpIvAsFcKvNvIvAvSvKsIsArNvEpLrKdLd
KPRSLRFTWSMKTTSSMDPNDMMREIRKVLDANNCDYEQKERFLLFCVHGDARQDSLVQWEMEVCKLPRLSLNGVRFKRISGTSIAFKNIASKIANELKL
3OSE_1_k12
0
-2.4
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1567
Q16539
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
OCCS
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ERPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPYDQSFESRDLLI...
4FA2_1_k12
0
-1.9
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s208
O95819
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4U41_2_k12
1
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311
P26213
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5H16_1_k12
2
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s829
O26232
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O=c1[nH]c2c(c(=O)[nH]1)NCN2[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
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1LOL_2_k12
1
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174
P55245
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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ALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKELRPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLIMQLMPFGCLLDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQHVKITDFGRAKLLGAEEKEYHAEGGKVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMRKCWMIDADSRPKFRELIIEFSKMARDPQRYLVIQGDE
5UGC_3_k12
0
-2.7
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753
P83847
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6IYW_2_k12
0
-3.8
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679
Q76LV2
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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PVWRKHYITYRINNYTPDMNREDVDYAIRKAFQVWSNVTPLKFSKINTGMADILVVFARGAHGDDHAFDGKGGILAHAFGPGSGIGGDAHFDEDEFWTTHSGGTNLFLTAVHQIGHSLGLGHSSDPKAVMFPTYKYVDINTFRLSADDIRGIQSLYG
5I3M_4_k12
0
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445395
Q9Z2V5
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Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c1[nH]c(=O)[nH]c(=O)c1N2
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LDLFTLSFSPDLSIASEAEQLTLQSKDDRLILEHPQPGLRTALEQLKQGNLTLAQLTELVSEQDGVEAGITFASELEKLVDLGWICHSVLPLITAIPIAKDYELNVPDSSWQTTAIALSRFAFLHQDLQQLVLESPRSKSKLVILDWRVGAVIAKLAQSDRGFIFATSADSLLADLSLELEELKRLFALLIATQMMDLEPEDETITQWKFHNLLFHHYTRLLPVFEHRDRYPYVKPVISTQAIPLVKPDLTALATTDMTLTEAIETRRSIREYSDQPITLAQLGEFLYRCARVKAVYTLPEDPMQVGESTTRPYPSGGAL...
8PZ5_1_k12
1
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14257
P00396
[CH2][Branch1][=Branch1][CH2][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCC
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GARTWRFLTFGLALPSVALCTLNSWLHSGHRERPAFIPYHHLRIRTKPFSWGDGNHTFFHNPRVNPLPTGYE
8H8R_5_k12
0
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65564
P17707
[C@][Branch1][C][FH0][Branch1][C][FH0][Branch1][C][FH0][CH1][=OH0]
O=CC(F)(F)F
NdGaRdTdPpLlHlLvAcAlRlNvGlHvLvEvVvVnKvLvLcLlEvAvGpAdDdVqNcAdKqDhKpNqGqRdTgPsLlHlLnAnAlRlNnGlHnLvEvVsVnKvLvLsLvEvAsGpAdDdVqNlArKqDgKpNvGgRdTgPsLlHvLsAnAvRvNnGpHnLvEvVsVnKvLvLsLvEvAvGvAhYd
NGRTPLHLAARNGHLEVVKLLLEAGADVNAKDKNGRTPLHLAARNGHLEVVKLLLEAGADVNAKDKNGRTPLHLAARNGHLEVVKLLLEAGAY
1N0Q_1_k12
0
-2
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444205
Q9QSQ7
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8GJT_1_k12
0
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s747
P13727
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O[C@H]1[C@H](O)[C@@H](COS(O)(O)O)O[C@@H](O)[C@@H]1NS(O)(O)O
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2BRS_2_k12
2
-5
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1001
P46883
[CH1][=CH0][Branch1][Branch2][CH2][CH2][NH0][Branch1][C][H][H][CH1][=CH1][CH1][=CH1][Ring1][O]
NCCc1ccccc1
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1D6U_1_k12
0
-3.3
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s1037
Q9Y617
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C=C1NC=C(COP(=O)(O)O)C(CN[C@@H](COP(=O)(O)O)C(=O)O)=C1O
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8A5W_2_k12
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s55
Q9I685
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6F3P_1_k12
1
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125132
Q6Q874
[CH2][Branch2][Ring1][Ring2][CH2][NH0][Branch1][C][H][C@][Branch1][Ring2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H][CH2][NH0][Branch1][C][H][C@@][Branch1][Ring2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H]
OCC(CO)(CO)NCCCNC(CO)(CO)CO
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6OS3_1_k12
2
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753
P33642
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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AGTILLDLAPEDKEYQSVEEEMQSTIREHRDGGNAGGIFNRYNVIRIQKVVNKKLRERFCHRQKEVSEENHNHHNERMLFHGSPFINAIIHKGFDERHAYIGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPTHKDRSCYICHRQMLFCRVTLGKSFLQFSTMKMAHAPPGHHSVIGRPSALAYAEYVIYRGEQAYPEYLITYQIMKPE
4W5S_2_k12
0
-3.4
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65082
P15121
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CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C
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AELLSQQWEAGMSLLMALVVLLIVAGNVLVIAAIGSTQRLQTLTNLFITSLACADLVVGLLVVPFGATLVVRGTWLWGSFLCELWTSLDVLCVTASIETLCVIAIDRYLAITSPFRYQSLMTRARAKVIICTVWAISALVSFLPIMMHWWRDEDPQALKCYQDPGCCDFVTNRAYAIASSIISFYIPLLIMIFVALRVYREAKEQSRVMLMREHKALKTLGIIMGVFTLCWLPFFLVNIVNVFNRDLVPDWLFVAFNWLGYANSAMNPIIYCRSPDFRKAFKRLLA
2Y00_2_k12
1
-7.5
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964
Q00384
[CH0][=Branch1][C][=OH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH2][OH0][H]
O=C(O)C(=O)CO
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5XSF_1_k12
0
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134958427
P14779
[NH0][Branch2][Ring1][Branch1][CH0][=Branch1][C][=OH0][C@H1][NH0][Branch1][Branch2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][CH2][CH2][CH2][Ring1][N][Branch1][C][H][C@@H1][Branch1][#Branch2][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH0][=Branch1][C][=OH0][OH0][H]
CCCCCCCN1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
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IKEMPQPKTFGELKNLPLLNTDKPVQALMKIADELGEIFKFEAPGRVTRYLSSQRLIKEACDESRFDKNLSQALKFVRDFAGDGLFTSWTHEKNWKKAHNILLPSFSQQAMKGYHAMMVDIAVQLVQKWERLNADEHIEVPEDMTRLTLDTIGLCGFNYRFNSFYRDQPHPFITSMVRALDEAMNKLQRANPDDPAYDENKRQFQEDIKVMNDLVDKIIADRKASGEQSDDLLTHMLNGKDPETGEPLDDENIRYQIITFLIAGHETTSGLLSFALYFLVKNPHVLQKAAEEAARVLVDPVPSYKQVKQLKYVGMVLNEA...
7D1F_2_k12
1
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176
P04191
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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2YPE_1_k12
0
-2.4
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s500
P10121
[P@@][=Branch1][C][=OH0][Branch2][=Branch1][Branch1][OH0][P@][=Branch1][C][=OH0][Branch2][Branch1][O][OH0][CH2][C@@H1][C@@H1][Branch1][O][OH0][P@][=Branch1][C][=OH0][Branch1][C][OH1][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][=Br...
CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](N2CNC3=C(N)NCNC32)[C@H](O)[C@@H]1OP(=O)(O)O
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AMKDHKFWRTQPVKDFDEKVVEEGPIDKPKTPEDISDKPLPLLSSFEWCSIDVDNKKQLEDVFVLLNENYVEDRDAGFRFNYTKEFFNWALKSPGWKKDWHIGVRVKETQKLVAFISAIPVTLGVRGKQVPSVEINFLCVHKQLRSKRLTPVLIKEITRRVNKCDIWHALYTAGIVLPAPVSTCRYTHRPLNWKKLYEVDFTGLPDGHTEEDMIAENALPAKTKTAGLRKLKKEDIDQVFELFKRYQSRFELIQIFTKEEFEHNFIGEESLPLDKQVIFSYVVEQPDGKITDFFSFYSLPFTILNNTKYKDLGIGYLYYY...
1IIC_1_k12
1
-9
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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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GPKFPRVKNWELGSITYDTLCAQSQQDGPCTPRRCLGSLVLPPAEQLLSQARDFINQYYSSIKRSGSQAHEERLQEVEAEVASTGTYHLRESELVFGAKQAWRNAPRCVGRIQWGKLQVFDARDCSSAQEMFTYICNHIKYATNRGNLRSAITVFPQRAPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQHGWTPGNGRFDVLPLLLQAPDEAPELFVLPPELVLEVPLEHPTLEWFAALGLRWYALPAVSNMLLEIGGLEFSAAPFSGWYMSTEIGTRNLCDPHRYNILEDVAVCMDLDTRTTSSLWKD...
3PNH_1_k12
0
-3.9
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8189
P27708
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][CH3][CH2][OH0][CH2][CH2][OH0][CH3]
COCCOCCOCCOC
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STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGA...
7QM3_2_k12
0
-3.2
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P39889
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753
O58456
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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MVLYFIGLGLYDERDITVKGLEIAKKCDYVFAEFYTSLMAGTTLGRIQKLIGKRIRVLSREDVELNFENIVLPLAKENDVAFLTPGDPLVATTHAELRIRAKRAGVESYVIHAPSIYSAVGITGLHIYKFGKSATVAYPEGNWFPTSYYDVIKENAERGLHTLLFLDIKAEKRMYMTANEAMELLLKVEDMKKGGVFTDDTLVVVLARAGSLNPTIRAGYVKDLIREDFGDPPHILIVPGKLHIVEAEYLVEIAGAPREILRVNV
2E7R_3_k12
0
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753
Q02001
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5KCK_1_k12
0
-2.9
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445184
P01857
[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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4W4N_1_k12
0
-2.8
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753
P43490
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5NSD_1_k12
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444205
Q86Y38
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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6FOA_1_k12
0
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s157
Q8X1X3
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MVVKVGINGFGRIGRIVFRNAVEHDDVEIVAVNDPFIETKYAAYMLKYDSTHGQFKGDIQHSSSNNLTVNNKTIHFYQERDPANIPWGKHGVDYVVESTGVFTTTEKAKAHLSGGAKKVIISAPSADAPMFVMGVNEKSYRPDISVLSNASATTNCLAPLAKVIHDNFGIAEGLMTTIHSYTATQKTVDGPSHKDWRGGRTAAQNIIPSSTGAAKAVGKVIPALNGKLTGMAMRVPTANVSVVDLTCRTEKPVTYDQIKAAVKAASEGELKGILGYSEDALVSTDLNGDPRSSIFDASAGIALNDRFVKLISWYDNEWGY...
8DE5_2_k12
1
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174
Q8Y565
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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9F0G_1_k12
0
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s706
P0ABQ6
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CCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC)COP(=O)(O)O
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3CXH_1_k12
1
-7.2
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4DP1_1_k12
0
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444205
D3ZHH1
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4XLW_1_k12
0
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s334
C3YWU0
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O=C(Nc1ccccc1Cl)C1=CNN2CC=CC=C12
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5W5J_1_k12
1
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s549
P29473
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6J1J_2_k12
1
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s320
Q9UGN5
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6CVY_1_k12
1
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679
P63018
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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5AQT_1_k12
0
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174
P31800
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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7R6Z_1_k12
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985
P35438
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3R1P_1_k12
2
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s29
B1JQ48
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3LSJ_1_k12
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P00959
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445184
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4369116
P29476
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1RS7_2_k12
1
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176
Q498M4
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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5LNB_1_k12
0
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444205
Q16853
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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3ALA_1_k12
0
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P15813
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