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
444205
Q5NTA4
[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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EDLRLHLLLNTSVTCNDGSPAGYYLKESRGSRRWLLFLEGGWYCFNRENCDSRYDTMRRLMSSRDWPRTRTGTGILSSQPEENPYWWNANMVFIPYCSSDVWSGASSKSEKNEYAFMGALIIQEVVRELLGRGLSGAKVLLLAGSSAGGTGVLLNVDRVAEQLEKLGYPAIQVRGLADSGWFLDNKQYRHTDCVDCAPTEAIRRGIRYWNGVVPERCRRQFQEGEEWNCFFGYKVYPTLRSPVFVVQWLFDEAQLTVDNVHLPVQEGLRLYIQNLGRELRHTLKDVPASFAPACLSHEIIIRSHWTDVQVKGTSLPRALH...
6TUZ_3_k12
0
-3.9
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679
P29475
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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5L3I_1_k12
0
-2.3
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447053
Q29422
[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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3L9R_5_k12
0
-3.5
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753
P00734
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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GSAMGEPDYEVDEDIFRKKRLTIMDLHPGAGKTKRILPSIVREALKRRLRTLILAPTRVVAAEMEEALRGLPIRYQTPAVKSDHTGREIVDLMCHATFTTRLLSSTRVPNYNLIVMDEAHFTDPCSVAARGYISTRVEMGEAAAIFMTATPPGSIDPFPQSNSPIEDIEREIPERSWNTGFDWITDYQGKTVWFVPSIKAGNDIANCLRKSGKRVIQLSRKTFDTEYPKTKLTDWDFVVTTDISEMGANFRAGRVIDPRRCLKPVILTDGPERVILAGPIPVTPASAAQRRGRIGRNPAQEDDQYVFSGDPLKNDEDHAH...
2JLU_1_k12
0
-3
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445183
Q9Y233
[CH2][Branch1][#Branch2][C@][Branch1][C][CH3][Branch1][C][CH3][OH0][H][CH2][CH2][C@@H1][Branch1][C][CH3][CH2][CH3]
CC[C@H](C)CCCC(C)(C)O
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1E00_1_k12
2
-5.7
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176
P12497
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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4AHT_4_k12
0
-3.3
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s634
P00361
[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][=C...
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
GdVdCdKdSdYwKqSaVeAeLeVeVeGcVcTlGaIfVqGnSvSlLlAlEvVlLqKcLdPpDpTaPfGsGtPpWyKaVaYeGyVeAdRqRdPdCdPdVpWvLcAvKpKgPrVyEnYyIdQhCfDdVlSlNdNlQvErTlIlSvKgLqSlPvLvKqDaIhTaHeIyFeYyVdSdWaIdGlSdEqDdCqQvTsNrAlTsMsFlKvNsInLlNvSnVhIlPvNrAhSpNnLhQaHeVyCeLaQeTdGaIlKcHqYqFvGhIdFdEvVvPgHdDfSdPlFdTdEpDpLdPdRgLdNpVyPsNgFsYvHvDsLnEvDvIvLvYvEv...
GVCKSYKSVALVVGVTGIVGSSLAEVLKLPDTPGGPWKVYGVARRPCPVWLAKKPVEYIQCDVSNNQETISKLSPLKDITHIFYVSWIGSEDCQTNATMFKNILNSVIPNASNLQHVCLQTGIKHYFGIFEVPHDSPFTEDLPRLNVPNFYHDLEDILYEETGKNNLTWSVHRPALVFGFSPCSMMNIVSTLCVYATICKHENKALVYPGSKNSWNCYADAVDADLVAEHEIWAAVDPKAKNQVLNCNNGDVFKWKHIWKKLAEEFGIEMVGYVEGKEQVSLAELMKDKDQVWDEIVKKNNLVPTKLKEIAAFWFADIAF...
5DCU_2_k12
1
-12.6
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s17
P11838
[NH0][Branch1][=C][CH2][CH2][S@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H][CH2][CH2][NH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][Ring2][Ring1][Ring1]
OCCN1CCN(CCS(O)(O)O)CC1
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TSHEAGIVCRITKPALLVLNHETAKVIQTAFQRASYPDITGEKAMMLLGQVKYGLHNIQISHLSIASSQVELVEAKSIDVSIQDVSVVFKGTLKYGYTTAWWLGIDQSIDFEIDSAIDLQINTQLTADSGRVRTDAPDCYLSFHKLLLHLQGEREPGWIKQLFTNFISFTLKLVLKGQICKEINVISNIMADFVQTRAASILSDGDIGVDISLTGDPVITASYLESHHKGHFIYKDVSEDLPLPTFSPTLLGDSRMLYFWFSERVFHSLAKVAFQDGRLMLSLMGDEFKAVLETWGFNTNQEIFQEVVGGFPSQAQVTVH...
2OBD_6_k12
0
-4.4
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8172
Q6JHU9
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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ANLISFTFKKFNETNLILQRDATVSSGKLRITKAAENGVPTAGSLGRAFYSTPIQIWDNTTGTVASWATSFTFNLQAPNAASPADGLAFALVPVGSQPKDKGGFLGLFDSKNYASSNQTVAVEFDTFYNGGWDPTERHIGIDVNSIKSIKTTSWDFANGENAEVLITYDSSTNLLVASLVHPSQKTSFIVSERVDLTSVLPEWVSVGFSATTGLSKGYVETNEVLSWSFASKLSINKNKLAIFNLEGKA
3UK9_3_k12
0
-3.1
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174
B9W4V6
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5QQI_1_k12
0
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753
P26215
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5AAP_3_k12
0
-3
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174
Q07817
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6UVD_2_k12
0
-2.4
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8117
P35120
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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5OVZ_1_k12
0
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753
Q06862
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3ST9_1_k12
0
-2.9
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s710
Q4LAB0
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6ADD_1_k12
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753
745016
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
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4N7T_2_k12
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174
P31447
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6SWU_1_k12
0
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s677
Q8Y8D7
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6RC3_2_k12
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5288845
P00760
[CH3][C@@][Branch1][C][CH3][Branch1][Ring1][OH0][H][CH2][C@@H1][Branch1][C][CH3][OH0][H]
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6B6R_1_k12
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446996
Q00456
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1LOF_1_k12
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s706
Q8CM25
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5KAF_7_k12
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79025
P0DTU3
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5YRM_2_k12
0
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s251
P34917
[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][=CH1...
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
SdMaVaReVeAeIeNeGaFcGdRlIqGnRlNlFlMvRvClWcLvQvRvKvAvNvSfKsLhEdIhVaGeIyNeDyTqSdDfPqRqTvNsAlHvLcLsKqYdDpSpMqLpGhIgFdQdDpAfEdIwTdAdDdDrDfCfIiYaAtGrGnHrAtVhKgCyVdSyDdRpNqPlElNpLdPqWcSvAvWrGvIhDaLeVyIeEyAeTnGvVpFqTqSeRpEvGsAqScKsHvLvSnAnGpAyKqKaVyLeIyTaAaPhGhKdGdNpIaPaTeYdVaVpGlVqNaHlHvTvYdDdPlSpEhDrIyVhSyNpAhSaClTvTlNlCaLv...
SMVRVAINGFGRIGRNFMRCWLQRKANSKLEIVGINDTSDPRTNAHLLKYDSMLGIFQDAEITADDDCIYAGGHAVKCVSDRNPENLPWSAWGIDLVIEATGVFTSREGASKHLSAGAKKVLITAPGKGNIPTYVVGVNHHTYDPSEDIVSNASCTTNCLAPIVKVLHEAFGIQQGMMTTTHSYTGDQRLLDASHRDLRRARAAAMNIVPTSTGAAKAVGLVIPELQGKLNGIALRVPTPNVSVVDFVAQVEKPTIAEQVNQVIKEASETTMKGIIHYSELELVSSDYRGHNASSILDASLTMVLGGNLVKVVAWYDNEW...
6GFP_2_k12
1
-9.5
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25210478
P02766
[CH0][Branch2][Ring1][#Branch1][NH0][Branch1][C][H][CH0][=CH1][CH0][Branch1][C][BrH0][=CH0][Branch1][Ring1][OH0][H][CH0][Branch1][C][BrH0][=CH1][Ring1][#Branch2][=Branch1][C][=OH0][CH0][=CH0][Branch1][C][CH3][CH1][=CH1][CH1][=CH0][Ring1][#Branch1][CH3]
Cc1cccc(C)c1C(=O)Nc1cc(Br)c(O)c(Br)c1
PdLeMkVeKaVeLaDeApVvRvGrSaPaAlIfNfVkAkVkHwVkFfRfKqAdApDvDrTdWtEhPtFqAfSiGdKgTaShErSrGrEmLdHpGdLrTdTdElEvErFdVdEwGgIkYmKkViEkIiDqTvKqSvYsWqKvAvLvGvIhShPaFdHdErHiAdEiVdViFdTtAdNdDpSvGfPaRdRyYwTyIwAyAwLyLdSdPrYdSdYmSdTiTdAiVdVgThNd
PLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTN
3ESN_1_k12
0
-4.9
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[0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,1,0,0,0,0,0,0,1,1,1,0,0,0,0]
8117
Q9NRN9
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
KdKdVdRdLlKvErLqElSvRvLlQvQpVqDdGaFqEpKdPdKdLpLvLqEpQrYfPdTqRrPsHnIrAlAsCvMlLvYcTcIcHcNvTvYvDnDfIqEaNqKwVeVeAeDeLeGqCcGfClGnVsLnSpIlGsTsAlMvLrGhAhGqLaCyVeGyFeDeIqDdEpDsArLvEvInFnNvRvNsAcEvEvFvEvLrTpNrIyDhMyVyQhCdDdVlClLpLdSdNlRpMqSfKcSvFtDaTeVyIeMyNaPhPaFqGdTdKdNpNnKdGgTrDqMvAsFnLvKvTsArLnErMnAhRpTfAkVyYkSyLkHdKaSpSvTc...
KKVRLKELESRLQQVDGFEKPKLLLEQYPTRPHIAACMLYTIHNTYDDIENKVVADLGCGCGVLSIGTAMLGAGLCVGFDIDEDALEIFNRNAEEFELTNIDMVQCDVCLLSNRMSKSFDTVIMNPPFGTKNNKGTDMAFLKTALEMARTAVYSLHKSSTREHVQKKAAEWKIKIDIIAELRYDLPASYKFHKKKSVDIEVDLIRFSFHHMKLLTHNLLSSHGFPLRLQATEVRICPVEFNPNFVARMIPKVEWSAFLEAADNLRLIQVPKGPVEGYEENEEFLRTMHHLLLEVEVIEGTLQCPESGRMFPISRGIPNML...
6H2V_4_k12
0
-3.4
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s570
O32164
[NH0][Branch1][C][H][C@@H1][Branch1][C][CH3][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][#Branch1][CH2][NH0][Branch1][C][H][H][CH0][Branch1][N][CH2][OH0][P@@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][=CH1][Ring2][Ring1][Branch1]
C[C@@H]1NC=C(COP(=O)(O)O)C(CN)=C1O
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7CEO_1_k12
2
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447053
P54635
[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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5LKK_3_k12
0
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7271
Q9HBE5
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Oc1cc(Cl)c(Cl)cc1Cl
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5M8X_2_k12
2
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s733
P00520
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CCN1NC=CC1C1=CNC2NC=C(c3ccc(N)c(C(=O)N(C)C)c3)C=C12
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3DK3_1_k12
1
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s806
P06971
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6X3B_1_k12
1
-10.5
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174
P0A2K1
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3NEA_1_k12
0
-2.4
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72199335
P98170
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2JK7_1_k12
1
-7.9
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8117
Q6T1W7
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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TDRVSVGNLRIARVLYDFVNNEALPGTDIDPDSFWAGVDKVVADLTPQNQALLNARDELQAQIDKWHRRRVIEPIDMDAYRQFLTEIGYLLPEPDDFTITTSGVDAEITTTAGPQLVVPVLNARFALNAANARWGSLYDALYGTDVIPETDGAEKGPTYNKVRGDKVIAYARKFLDDSVPLSSGSFGDATGFTVQDGQLVVALPDKSTGLANPGQFAGYTGAAESPTSVLLINHGLHIEILIDPESQVGTTDRAGVKDVILESAITTIMDFEDSVAAVDAADKVLGYRNWLGLNKGDLAAALRVLNRDRNYTAPGGGQFT...
6AU9_1_k12
0
-2.4
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1567
P9WPY3
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126L_1_k12
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64960
Q27082
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6SQC_1_k12
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735
O57978
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1O1R_1_k12
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679
P11838
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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7H5I_1_k12
0
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s147
P00782
[CH0][Branch1][N][CH0][=CH1][CH1][=CH0][Branch1][C][FH0][CH1][=CH1][Ring1][#Branch1][=CH1][NH0][Branch1][C][H][NH0][Branch1][C][H][CH1][Ring1][=C][CH0][=CH1][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1]
Fc1ccc(C2=CNNC2C2=CCNC=C2)cc1
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3ROC_1_k12
1
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174
Q9UIF8
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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SMSVKKPKRDDSKDLALCSMILTEMETHEDAWPFLLPVNLKLVPGYKKVIKKPMDFSTIREKLSSGQYPNLETFALDVRLVFDNCETFNEDDSDIGRAGHNMRKYFEKKWTDTFK
5PER_1_k12
0
-2.9
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753
P01070
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3GYD_2_k12
0
-3
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679
P49942
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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6FN5_2_k12
0
-2
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174
O60885
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6YQO_1_k12
0
-3.3
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525
P21553
[CH1][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][OH0][H]
O=C(O)CC(O)C(=O)O
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EISKGLEDVNIKWTRLTTIDGNKGILRYGGYSVEDIIASGAQDEEIQYLFLYGNLPTEQELRKYKETVQKGYKIPDFVINAIRQLPRESDAVAMQMAAVAAMAASETKFKWNKDTDRDVAAEMIGRMSAITVNVYRHIMNMPAELPKPSDSYAESFLNAAFGRKATKEEIDAMNTALILYTDHEVPASTTAGLVAVSTLSDMYSGITAALAALKGPLHGGAAEAAIAQFDEIKDPAMVEKWFNDNIINGKKRLMGFGHRVYKTYDPRAKIFKGIAEKLSSKKPEVHKVYEIATKLEDFGIKAFGSKGIYPNTDYFSGIVY...
2R26_2_k12
2
-5.4
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449488
P00760
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH2][CH2][Ring1][#Branch1]
C1CNCN1
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1Y5A_3_k12
0
-2.5
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s609
P41273
[C@@H1][Branch2][Ring1][=C][CH2][OH0][S@@][Branch2][Ring1][C][NH0][Branch1][=C][CH0][=Branch1][C][=OH0][C@H1][Branch1][C][CH3][NH0][Branch1][C][H][H][H][Branch1][Ring1][OH0][H][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][=...
C[C@H](N)C(=O)NS(O)(O)OC[C@@H]1O[C@@H](N2CNC3=C(N)NCNC32)[C@H](O)[C@@H]1O
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SKSTAEIRQAFLDFFHSKGHQVVASSSLVPHNDPTLLFTNAGMNQFKDVFLGLDKRNYSRATTSQRCVRAGGKHNDLENVGYTARHHTFFEMLGNFSFGDYFKLDAILFAWLLLTSEKWFALPKERLWVTVYESDDEAYEIWEKEVGIPRERIIRIGDNKGAPYASDNFWQMGDTGPCGPCTEIFYDHGDHIWGGPPGSPEEDGDRYIEIWNIVFMQFNRQADGTMEPLPKPSVDTAMGLERIAAVLQHVNSNYDIDLFRTLIQAVAKVTGATDLSNKSLRVIADHIRSCAFLIADGVMPSNENRGYVLRRIIRRAVRHG...
3HXZ_1_k12
1
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445184
P05164
[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
NdClEqTpSdCpVdQpQdPpPqCwFdPwLaKqIdPdPdNpDdPvRpIdKnNdQrAnDdCtIhPgFdFgRqSaCdPfApCdPpGpSdNpIpTdIdRtNaQhIdNdAlLaTdSlFfVlDlApSlMqVaYqGaSrEdEvPvLlAnRvNqLqRfNdMpSpNfQfLlGqLaLgAdVfNdQpRpFfQaDqNvGnRfAtLaLaPhFfDdNdLdHpDdDfPlCqLcLlTlNdRvSvAlRnIgPgChFgLrAgGsDdTpRqScSlEqMfPlElLsTsSlMvHnTsLlLlLsRlEqHlNsRlLqAsTvEvLvKcSvLlNpPvRvWhDtGn...
NCETSCVQQPPCFPLKIPPNDPRIKNQADCIPFFRSCPACPGSNITIRNQINALTSFVDASMVYGSEEPLARNLRNMSNQLGLLAVNQRFQDNGRALLPFDNLHDDPCLLTNRSARIPCFLAGDTRSSEMPELTSMHTLLLREHNRLATELKSLNPRWDGERLYQEARKIVGAMVQIITYRDYLPLVLGPTAMRKYLPTYRSYNDSVDPRIANVFTNAFRYGHTLIQPFMFRLDNRYQPMEPNPRVPLSRVFFASWRVVLEGGIDPILRGLMATPAKLNRQNQIAVDEIRERLFEQVMRIGLDLPALNMQRSRDHGLPGY...
7LAG_5_k12
0
-4
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12391
O31521
[CH2][Branch1][Branch2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCCCCC
IdTvGvRdPvElWlIvWlLlAvLvGlTlAvLlMlGvLvGlTlLvYvFlLvVvKvGcMpGpVdSdDfPpDlAlKvKlFlYsAvIlTqTsLvVlPsAvIlAvFnTvMlYsLvScMvLnLvGpYnGqLwTdMfVaPaFaGpGnEdQtNfPiIdYrWlAsRvYlAvDsWqLlFpTnTvPlLsLlLvLvDsLlAcLvLlVlDvAhDdQpGvTlIsLcAlLlVnGvAlDsGnIlMlIsGvTlGqLsVvGlAlLrTdKhVyYqSvYvRsFvVvWsWlAvIsSsTvAvAsMvLvYvInLlYcVcLlFpFvGpFrTlSvKsAlEvSvMd...
ITGRPEWIWLALGTALMGLGTLYFLVKGMGVSDPDAKKFYAITTLVPAIAFTMYLSMLLGYGLTMVPFGGEQNPIYWARYADWLFTTPLLLLDLALLVDADQGTILALVGADGIMIGTGLVGALTKVYSYRFVWWAISTAAMLYILYVLFFGFTSKAESMRPEVASTFKVLRNVTVVLWSAYPVVWLIGSEGAGIVPLNIETLLFMVLDVSAKVGFGLILLRSRAIFGEAE
6GAD_10_k12
0
-3.1
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424917
P06276
[CH0][Branch1][=Branch1][NH0][Branch1][C][CH3][CH3][=CH1][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch2]
CN(C)C1=CCNC=C1
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EMEKEFEQIDKSGSWAAIYQDIRHEASDFPSRVAKLPKNKNRNRYRDVSPFDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTVGHFWEMVWEQKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIKSYYTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVRESGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVLLEMRKFRMGLIQTADQLRFSYLAVIEGAKFIM
7FRH_1_k12
0
-2.9
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s912
Q8ISF8
[CH1][Branch1][=C][CH2][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ring1][Branch2][CH0][=Branch1][C][=OH0][NH0][Branch1][Branch1][CH2][CH2][OH0][H][CH1][Branch1][=N][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][CH2][CH2][SH0][CH3][NH0][Ring2][Ring1][O][H]
CSCCC(N)C1NC(Cc2ccc(O)cc2)C(=O)N1CCO
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ELIKENMHMKLYMEGTVNNHHFKCTSEGEGKPYEGTQTQRIKVVEGGPLPFAFDILATSFSKTFINHTQGIPDFWKQSFPEGFTWERVTTYEDGGVLTATQDTSLQDGCLIYNVKIRGVNFPSNGPVMQKKTLGWEANTEMMYPADGGLEGRNYMALKLVGGGHLICSLKTTYRSKKPAKNLKMPGVYYVDRRLERIKEADKETYVEQHEVAVARYCDLPSK
4KGF_1_k12
2
-6.4
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753
P84751
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3Q3G_3_k12
0
-2.8
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s546
Q9WYT0
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3N0B_1_k12
1
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177
P29991
[CH1][=Branch1][C][=OH0][CH3]
CC=O
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RMKQIEDKIEEIESKQKKIENEIARIKKLLQLTVWGIKQLQARIL
1GZL_1_k12
0
-1.6
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8117
U3KRF2
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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PTIVDVDLGDRSYPIYIGSGLLDQPDLLQRHVHGKRVLVVTNSTVAPIYLDKVVGALTNENPNVSVESVILPDGEKYKNMDTLMKVFDKAIESRLDRRCTFVALGGGVIGDMCGYAAASFLRGVNFIQIPTTVMAQVDSSVGGKTGINHRLGKNLIGAFYQPQCVLIDTDTLNTLPDRELASGLAEVVKYGLIRDANFFEWQEKNMPALMARDPSALAYAIKRSCENKAEVVSLDEKESGLRATLNLGHTFGHAIETGFGYGQWLHGEAVAAGMVMAVDMSYRLGWIDESIVNRAHNILQQAKLPTAPPETMTVEMFKSV...
3ZOK_1_k12
0
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174
P0ABQ6
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5UIH_2_k12
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174
Q9SWH5
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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5KOR_3_k12
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P0AB91
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46926550
Q9JJX7
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CCCCCCCCC(=O)OC[C@H](O)CO
RdDdEpVvWcVlVvGvMlGvIvVvMlSvLvIlVlLvAlIlVqFvGlNlVvLlVlIlTvAlIcAvKpFdEpRvLnQvTaVlTlNsYvFlIvTnSlLlAsCvAlDsLnVcMlGsLpAqVaVsPvFqGlAsAcHcIvLsMvKvMwWhTpFpGfNlFvWsClElFvWrTqSlIsDlVqLlCsVlTlAlSnIlWlTsLlClVvIsAlVvDqRlYlFvAlIcTpSdPpFnKrYlQhSgLpLdTdKsNvKvAsRvVvIvIsLvMvVsWnIvVvSsGsLcTlSrFnLpPcIrQvMvHvWvYfRdAdTpHdQpEvArIvNvClYsAvEp...
RDEVWVVGMGIVMSLIVLAIVFGNVLVITAIAKFERLQTVTNYFITSLACADLVMGLAVVPFGAAHILMKMWTFGNFWCEFWTSIDVLCVTASIWTLCVIAVDRYFAITSPFKYQSLLTKNKARVIILMVWIVSGLTSFLPIQMHWYRATHQEAINCYAEETCCDFFTNQAYAIASSIVSFYVPLVIMVFVYSRVFQEAKRQLKFCLKEHKALKTLGIIMGTFTLCWLPFFIVNIVHVIQDNLIRKEVYILLNWIGYVNSGFNPLIYCRSPDFRIAFQELLCLNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPS...
6PS2_1_k12
2
-5
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s113
Q02127
[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
KdSaPfApLfDqAeVeVeIeGaAqGaVlTlGrIlYlQlAqFlLlIqNvQvAvGvMgKgVyLaGyIeEeAlGaEdDdVhGhGqTcWlYqWqNfRfYaPaGlCaRwLaDlTfEqSvYlAlYlGlYvFcAcLlKvGpIlIcPvEvWdEdWdSfEkNrFiAdShQsPvEvMsLvRvYsVsNvRsAsAcDvAsMsDvVrRcKvHrYyRdFyNnTkRdVfTaAaAwReYqVdEvNvDhRqLwWiEfVtTdLiDpNnEdEdVtVhTiChRlFfLyIeSyApTlGdPqLfSdAdPdDdIfKaGcIpDvSaFaKqGfEaSeFaHeSrSs...
KSPALDAVVIGAGVTGIYQAFLINQAGMKVLGIEAGEDVGGTWYWNRYPGCRLDTESYAYGYFALKGIIPEWEWSENFASQPEMLRYVNRAADAMDVRKHYRFNTRVTAARYVENDRLWEVTLDNEEVVTCRFLISATGPLSAPDIKGIDSFKGESFHSSRWPTDAEGAPKGVDFTGKRVGVIGTGATGVQIIPIAAETAKELYVFQRTPNWCTPLGNSPMSKEKMDSLRNRYPTILEYVKSTDTAFPYHRDPRKGTDVSESERDAFFEELYRQPGYGIWLSGFRDLLLNKESNKFLADFVAKKIRQRVKDPVVAEKLIP...
3UOV_1_k12
1
-12.2
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s767
Q6P9V9
[CH1][=CH0][Branch1][#C][CH0][=CH1][CH0][Branch1][C][ClH0][=CH0][Branch1][C][CH3][CH1][=CH1][Ring1][Branch2][SH0][CH0][=CH0][Ring1][=N][CH1][Branch2][Ring1][O][NH0][Branch1][C][H][C@@H1][Branch1][#Branch2][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][H][NH0]...
Cc1ccc(-c2cc3c(s2)NCNC3N[C@@H](Cc2ccccc2)P(=O)(O)O)cc1Cl
SdDqVlYlAvQvEcKpQvDvFlVvQvHcFvSvQvIlVlRvVvLqTlEvEcMpGvHpPcEvIcGnDvAvIsAvRvLlKsEvVlLcEvYvNqAlIdGlGdKsYlNcRqGlLsTlVlVqVsAlFlRvEqLqVaEdPvRvKpQpDdApDlSlLnQnRlAsWsTlVvGsWsClVlEsLlLvQvAsFlFcLvVlAvDvDcIlMvDlSvSfLqTwRaRsGqQdIgCrWpYlQpKpPpGpVpGnLpDvAsInNvDsAsNvLvLsEnAvCsIsYlRvLsLlKcLvYrCpRvEpQpPpYcYsLvNvLlIvEvLlFsLvQvSlSvYvQlTl...
SDVYAQEKQDFVQHFSQIVRVLTEEMGHPEIGDAIARLKEVLEYNAIGGKYNRGLTVVVAFRELVEPRKQDADSLQRAWTVGWCVELLQAFFLVADDIMDSSLTRRGQICWYQKPGVGLDAINDANLLEACIYRLLKLYCREQPYYLNLIELFLQSSYQTEIGQTLDLLTAPQGNVDLVRFTEKRYKSIVKYKTAFYSFYLPIAAAMYMAGIDGEKEHANAKKILLEMGEFFQIQDDYLDLFGDPSVTGKIGTDIQDNKCSWLVVQCLQRATPEQYQILKENYGQKEAEKVARVKALYEELDLPAVFLQYEEDSYSHIMA...
6OAH_1_k12
1
-8.1
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s735
O60674
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3UGC_1_k12
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5231521
Q21FJ0
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8DSI_1_k12
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5288834
P73248
[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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5YFV_3_k12
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753
P42568
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
MdApSdSkCdAkVfQkVfKkLkEkLkGwHkRwAkQdVfRdKpKdPaTdVpEvGrFfTgHmDkWmMkViFfViRdGgPpEpHrSqNdIlQlHlFwVwEqKkVkVwFkHqLaHdEpSvFdPdRpPrKtRdViCdKrDhPpPpYgKmVdEiEdStGhYhAfGwFdIfLiPkImEkVtYaFtKpNdKpEdEpPpRrKiVdRiFdDrYdDgLrFgLaHdLdEpGpHdPdPiVdNiHdLmRdCmEdKmLdTmFdNiNrPdTdEpDsFnRvRvKsLsLvKsAd
MASSCAVQVKLELGHRAQVRKKPTVEGFTHDWMVFVRGPEHSNIQHFVEKVVFHLHESFPRPKRVCKDPPYKVEESGYAGFILPIEVYFKNKEEPRKVRFDYDLFLHLEGHPPVNHLRCEKLTFNNPTEDFRRKLLKA
7EIC_2_k12
0
-3.1
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
753
P40871
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
SdHfMqLdDpGqWfVdPfWdPdEvSvFfAvRvRvYcRvAvAvGvYlWqEvGwRaPfLlDlRvLlLlRvEvRlAcAvAvDfPvDaRfIwAaLeVaDeAlAvGgDdRtWhTgYsAvErLlDnRqHlAlDlRfQlAlAvGlLcRvRvLvGvIqGaAqGaDaReVeVeVeQeLePfNlTdDvAlFvVvVsLpFlFsAsLnLqRqArGnAyVaPyVaLyTdLyPnAlHfRwEqSqEqIlVlHqVvAcEqTlArGlAhTqAeYyVeIePeDqVdLdDpGrFdDgHcRvAvLrAvRvAvAsRcKvAsVrPvSsIhEdHaVyLeVyAc...
SHMLDGWVPWPESFARRYRAAGYWEGRPLDRLLRERAAADPDRIALVDAAGDRWTYAELDRHADRQAAGLRRLGIGAGDRVVVQLPNTDAFVVLFFALLRAGAVPVLTLPAHRESEIVHVAETAGATAYVIPDVLDGFDHRALARAARKAVPSIEHVLVAGEAAEFTALADVDAAPVPLAEPDPGDVALLLLSGGTTGKPKLIPRTHDDYTYNVRASAEVCGFDSDTVYLVVLPTAHNFALACPGLLGTLMVGGTVVLAPTPSPEDAFELIEREKVTATAVVPPVALLWLDAVEWEDADLSSLRLLQVGGSKLGAEPAAR...
5WM3_2_k12
0
-4
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123869
P30822
[NH0][Branch1][C][H][Branch1][=Branch2][N@@+1][Branch1][C][CH3][Branch1][C][CH3][CH3][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H]
C[N+](C)(C)NCCC(=O)O
SdMqAlClTwIfQpKdAwEdAqLdDdGqAqHqLwMiQwItLqWgYsDvErEdEiSfLiYhPgApVqWvLcRvDqNpCfPcCdSvDvCqYaLdDvSvAvKrAdRgKpLdLdVpEvAnLgDdVnNpIwGgIwKpGdLwIdFdDgRgKfKwViYwItTaWtPpDvEgHdYiSgEiFdQtAsDvWrLvKsKcRvCgFpSdKpQvAsRvAvKvLvQvRcElLqFqFvPqEaCaQdYfWaGaSqEpLdQpLaPaTeLdDaFlEvDcVcLlRvYdDlEvHnAvYlKvWqLlSsTcLcKnKhVhGfIkVhRkLhTfGqAaSaDlKdPp...
SMACTIQKAEALDGAHLMQILWYDEEESLYPAVWLRDNCPCSDCYLDSAKARKLLVEALDVNIGIKGLIFDRKKVYITWPDEHYSEFQADWLKKRCFSKQARAKLQRELFFPECQYWGSELQLPTLDFEDVLRYDEHAYKWLSTLKKVGIVRLTGASDKPGEVSKLGKRMGFLYLTFYGHTWQVQDKIDANNVAYTTGKLSFHTDYPALHHPPGVQLLHCIKQTVTGGDSEIVDGFNVCQKLKKNNPQAFQILSSTFVDFTDIGVDYCDFSVQSKHKIIELDDKGQVVRINFNNATRDTIFDVPVERVQPFYAALKEFVD...
3MS5_2_k12
2
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444205
A0R4M9
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7VLD_2_k12
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s671
P43478
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O[C@H]1[C@H](O)O[C@@H]2CO[C@H]1C2
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5OCQ_2_k12
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1175
P22985
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O=c1[nH]c(=O)c2[nH]c(=O)[nH]c2[nH]1
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6ABU_2_k12
1
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753
A1T557
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OCC(O)CO
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6SKC_2_k12
0
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439680
P03069
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3G83_1_k12
0
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753
P16094
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3NX9_3_k12
0
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8200
P10733
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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5OKD_7_k12
0
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s17
O33336
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3AHS_1_k12
0
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64960
P11609
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O
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3AMQ_1_k12
2
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s613
O32156
[C@H1][Branch2][Ring1][#Branch1][C@H1][SH0][C@@][Branch1][C][CH3][Branch1][C][CH3][C@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][NH0][Ring1][O][H][Branch2][Ring1][C][NH0][Branch1][=C][CH0][=Branch1][C][=OH0][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][H][CH1][=OH0]
CC1(C)S[C@H]([C@H](C=O)NC(=O)Cc2ccccc2)N[C@H]1C(=O)O
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VQQQLEALEKSSGGRLGVALINTADNSQILYRADERFAMCSTSKVMAAAAVLKQSESDKHLLNQRVEIKKSDLVNYNPIAEKHVNGTMTLAELGAAALQYSDNTAMNKLIAHLGGPDKVTAFARSLGDETFRLDRTAPTLNTAIPGDPRDTTTPLAMAQTLKNLTLGKALAETQRAQLVTWLKGNTTGSASIRAGLPKSWVVGDKTGSGDYGTTNDIAVIWPENHAPLVLVTYFTQPEQKAENRNDILAAAAKIVT
5KMW_1_k12
1
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s74
Q6STF1
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1TDK_1_k12
1
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4X8X_4_k12
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447053
Q9ZGI4
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C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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4P2O_2_k12
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6503
Q56415
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3LBG_1_k12
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s703
O60885
[CH1][Branch1][=C][OH0][CH0][=CH0][Branch1][Ring1][OH0][CH3][CH1][=CH1][CH1][=CH1][Ring1][Branch2][NH0][Branch1][C][H][CH2][CH1][=CH0][Branch2][Ring2][Ring1][CH0][=CH0][Branch1][N][CH0][=CH1][CH1][=CH0][Branch1][C][FH0][CH1][=CH1][Ring1][#Branch1][NH0][Branch1][C][H][CH2][NH0][Ring1][=N][C@@H1][CH2][CH2][NH0][Branch1][...
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4O7F_1_k12
1
-9.5
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445184
P21951
[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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AKGPLQNIVTWDEHSLFVHGERVVIFSGEVHPFRLPVPSLYLDVFHKIKALGFNTVSFYVDWALLEGKPGRFRADGIFSLEPFFEAATKAGIYLLARPGPYINAEVSGGGFPGWLQRVKGKLRTDAPDYLHATDNYVAHIASIIAKAQITNGGPVILYQPENEYSGAAEGVLFPNKPYMQYVIDQARNAGIIVPLINNDAFPGGTGAPGTGLGSVDIYGHDGYPLGFDCAHPSAWPDNGLPTTWRQDHLNISPSTPFSLVEFQGGAFDPFGGWGFEQCSALVNHEFERVFYKNNMAAGVTIFNIYMTFGGTNWGNLGHPG...
3OG2_1_k12
0
-3.9
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444205
P58154
[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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3SQ6_1_k12
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s445
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444205
P10747
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6O8D_1_k12
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702
O60218
[OH0][Branch1][C][H][CH2][CH3]
CCO
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TTCCPSIVARSNFNVCRLPGTPEAICATYTGCIIIPGATCPGDYAN
1JXU_1_k12
0
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s709
Q86X55
[NH0][Branch2][Ring1][Ring1][C@@H1][OH0][C@H1][Branch1][Ring2][CH1][=CH1][CH3][C@@H1][Branch1][Ring1][OH0][H][C@H1][Ring1][#Branch2][OH0][H][CH2][NH0][Branch1][C][H][CH0][=CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][Ring2][Ring1][O][Ring1][O]
CC=C[C@H]1O[C@@H](N2CNC3=C(N)NCNC32)[C@H](O)[C@@H]1O
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5LGR_2_k12
2
-6.6
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8117
Q6NXH2
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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6Q8T_1_k12
0
-2.9
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6503
P54582
[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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6PEA_1_k12
0
-3.5
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90655273
Q8TF76
[CH2][Branch1][#Branch2][CH2][NH0][CH2][CH2][OH0][CH2][CH2][Ring1][=Branch1][S@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H]
OS(O)(O)CCN1CCOCC1
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KETRDLETLSVNAIRFLAIDAVEKARSGHPGMPMGMAPLAYLLFREVMRHNPLDPDWPDRDRFVLSAGHGSMLLYAVLHLTGYDLPLEELKSFRQWGSKTPGHPERGHTPGVEVTTGPLGQGISTAVGLALAERKLAAEFNRPGHVVVDHYTYVLASDGDLMEGVSGEAASLAGHWGLSKLIVFWDDNRISIDGPTDLAFTEDVLARYRAYGWQTLRVEDVNDLEALRKAIKLAKLDERPTLIAVRSHIGFGSPKQDSAKAHGEPLGPEAVEATRRNLGWPYPPFVVPEEVYRHMDMREKGRAWQEAWEKALEAYARAYP...
7WRR_1_k12
2
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s137
Q15059
[CH3][CH1][NH0][Branch1][C][H][NH0][Branch1][C][H][CH1][C@H1][Branch1][#C][CH2][CH0][=Branch1][C][=OH0][OH0][C@@][Branch1][C][CH3][Branch1][C][CH3][CH3][NH0][Branch1][C][H][C@H1][Branch1][N][CH0][=CH1][CH1][=CH0][Branch1][C][ClH0][CH1][=CH1][Ring1][#Branch1][CH0][=CH0][Branch1][#Branch2][SH0][CH0][Branch1][C][CH3][=CH0...
Cc1sc2c(c1C)[C@@H](c1ccc(Cl)cc1)N[C@@H](CC(=O)OC(C)(C)C)C1NNC(C)N21
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3S91_1_k12
1
-8.6
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62551
827539
[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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4J0C_2_k12
0
-3
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8117
P42061
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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8C6U_2_k12
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P35236
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8117
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s108
P29509
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3ITJ_2_k12
1
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8117
Q9HZK0
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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5G3R_1_k12
0
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753
Q9UGP5
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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YRYTGKLRPHYPLMPTRPVPSYIQRPDYADHPLGMSESEQALKGTSQIKLLSSEDIEGMRLVCRLAREVLDVAAGMIKPGVTTEEIDHAVHLACIARNCYPSPLNYYNFPKSCCTSVNEVICHGIPDRRPLQEGDIVNVDITLYRNGYHGDLNETFFVGEVDDGARKLVQTTYECLMQAIDAVKPGVRYRELGNIIQKHAQANGFSVVRSYCGHGIHKLFHTAPNVPHYAKNKAVGVMKSGHVFTIEPMICEGGWQDETWPDGWTAVTRDGKRSAQFEHTLLVTDTGCEILTRRLDSARPHFMS
4U1B_1_k12
0
-4.4
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s59
A4VIL0
[C@@H1][Branch2][Ring1][Ring1][CH2][SH0][CH2][CH2][C@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][CH0][=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][Ring1][#C][C@H...
NC1=C2NCN([C@@H]3O[C@@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]3O)C2NCN1
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LTREAYHRLTPLPHPGGRLFIKPGARGYRDPVHDLLQKTVEPFGERALDLNPGVGWGSLPLEGRMAVERLETSRAAFRCLTASGLQARLALPWEAAAGAYDLVVLALPAGRGTAYVQASLVAAARALRMGGRLYLAGDKNKGFERYFKEARALLGYGVVVRREGPYRVALLEKEKEAPPLPSLWRAFSARILGAEYTFHHLPGVFSAGKVDPASLLLLEALQERLGPEGVRGRQVLDLGAGYGALTLPLARMGAEVVGVEDDLASVLSLQKGLEANALKAQALHSDVDEALTEEARFDIIVTNPPFHVGGAVILDVAQAF...
3DMG_1_k12
1
-7.8
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