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
174
P70790
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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HGGRAVIELREKILSGELPGGMRLFEVSTAELLDISRTPVREALSRLTEEGLLNRLPGGGFVVRRFGFADVVDAIEVRGVMEGTAARLAAERGVSKVALEEIDATVQQLDLCFGDRVDDVDFDGYAALNRIFHHQLAALCGSEMIRREVERASSLPFASPSAFLPDKANIGAFRRSLRGAQEQHKAIVAAIVAREGARAEAVAREHSRTARTNLEYMIREAPELIAQVPGLALISDHHHH
6ZA0_2_k12
0
-2.5
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54294271
Q92835
[CH2][Branch2][Ring1][C][CH2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][CH2][C@H1][Branch1][Ring1][OH0][H][CH2][OH0][H][CH2][CH2][CH2][CH1][=CH1][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCC=CCCCCCCCC(=O)OC[C@H](O)CO
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SRVYEAYPEKKATLYFLVLGFLALIVGSLFGPFQALNYGNVDAYPLLKRLLPFVQSYYQGLTLHGVLNAIVFTQLFAQAIMVYLPARELNMRPNMGLMWLSWWMAFIGLVVAALPLLANEATVLYTFYPPLKGHWAFYLGASVFVLSTWVSIYIVLDLWRRWKAANPGKVTPLVTYMAVVFWLMWFLASLGLVLEAVLFLLPWSFGLVEGVDPLVARTLFWWTGHPIVYFWLLPAYAIIYTILPKQAGGKLVSDPMARLAFLLFLLLSTPVGFHHQFADPGIDPTWKMIHSVLTLFVAVPSLMTAFTVAASLEFAGRLRG...
3S8F_1_k12
2
-5.5
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s635
P36544
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][=CH0][Branch1][Branch1][CH0][Ring1][Branch2][=OH0][NH0][Branch1][C][H][CH2][NH0][Ring1][Branch2][H]
O=C1NCNC2=C1NCN2
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NLLRHLKISKEQITPVVLVVGDPGRVDKIKVVCDSYVDLAYNREYKSVECHYKGQKFLCVSHGVGSAGCAVCFEELCQNGAKVIIRAGSCGSLQPDLIKRGDICICNAAVREDRVSHLLIHGDFPAVGDFDVYDTLNKCAQELNVPVFNGISVSSDMYYPNKIIPSRLEDYSKANAAVVEMELATLMVIGTLRKVKTGGILIVDGCPFKWDEGDFDNNLVPHQLENMIKIALGACAKLATKYA
3ENZ_3_k12
2
-5.8
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s109
P0DTE8
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CCCN(C)C(=O)[C@@H]1OC(C(=O)O)C[C@H](NC(N)=[NH2+])[C@H]1NC(C)=O
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2QWI_4_k12
1
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753
A0A2U7QU15
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7OPG_1_k12
0
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s658
P15885
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C[C@H](Cc1ccccc1)C(=O)N1CCC(O)(CN2CNc3ccccc3C2=O)CC1
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6VN4_1_k12
1
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P02699
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6FKD_1_k12
0
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176
P16276
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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6ER8_1_k12
0
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753
P0C0Y9
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5W8C_2_k12
0
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174
P54635
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6TG0_1_k12
0
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8172
P50401
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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6K54_1_k12
0
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753
Q9F7P4
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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2JB4_1_k12
0
-3
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444205
P74102
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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DTICIGYHANNSTDTVDTVLEKNVTVTHSVNLLEDSHNGKLCRLKGIAPLQLGKCNIAGWLLGNPECDPLLPVRSWSYIVETPNSENGICYPGDFIDYEELREQLSSVSSFERFEIFPKESSWPNHNTNGVTAACSHEGKSSFYRNLLWLTEKEGSYPKLKNSYVNKKGKEVLVLWGIHHPPNSKEQQNLYQNENAYVSVVTSNYNRRFTPEIAERPKVRDQAGRMNYYWTLLKPGDTIIFEANGNLIAPMYAFALSRGFGSGIITSNASMHECNTKCQTPLGAINSSLPYQNIHPVTIGECPKYVRSAKLRMVTGLRNI...
5W6T_2_k12
0
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444959
P55245
[CH2][Branch1][N][CH2][CH2][N@@+1][Branch1][C][CH3][Branch1][C][CH3][OH0][H][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCC[N+](C)(C)O
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6ZO8_4_k12
0
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8117
Q945K2
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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6RJB_2_k12
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5LAL_1_k12
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s564
P0DOG4
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4CB5_1_k12
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4369584
P28335
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TTAKEEMERFWNKNLGSNRPLSPHITIYRWSLPMAMSICHRGTGIALSAGVSLFGLSALLLPGNFESHLELVKSLCLGPTLIYTAKFGIVFPLMYHTWNGIRHLIWDLGKGLTIPQLTQSGVVVLILTVLSSVGLAAMSSKAASLHWTGERVVSVLLLGLLPAAYLNPCSAMDYSLAAALTLHGHWGIGQVVTDYVRGDALQKAAKAGLLALSAFTFAGLCYFNYHDVGICKAVAMLWKL
3AEC_3_k12
2
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284
Q5J1R4
[CH1][=Branch1][C][=OH0][OH0][H]
O=CO
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ADAVPAYPFSLPHALDLDPHYAELRRDEPVSRVRLPYGEGTAWLVTRMSDARIVLGDSRFSTAAATDPATPRMFPTPPEPDGVLAQDPPDHTRLRRLVGKAFTARRVEEMRPRVRSLVDSLLDDMVAHGSPADLVEFLAVPFPVAVICELLGVPLEDRDLFRTFSDAMLSSTRLTAAEIQRVQQDFMVYMDGLVAQRRDAPTEDLLGALALATDNDDHLTKGEIVNMGVSLLIAGHETSVNQITNLVHLLLTERKRYESLVADPALVPAAVEEMLRYTPLVSAGSFVRVATEDVELSTVTVRAGEPCVVHFASANRDEEV...
6ZI3_1_k12
0
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444205
P0DTC2
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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7Z0Y_1_k12
0
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447053
Q9IAT9
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7KD6_2_k12
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967
P0C0Y8
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O=C(O)c1cc(=O)[nH]c(=O)[nH]1
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8RAK_2_k12
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s252
Q59523
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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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2J9D_3_k12
1
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867
P25006
[CH2][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH0][=Branch1][C][=OH0][OH0][H]
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5OF6_1_k12
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s604
Q03181
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CC1NNC=C1C1=CNC(N)C(O[C@@H](C)c2cc(F)ccc2N2C=CCN2)=C1
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VLSPADKTNVKAAWGKVGAHAGEYGAEALERMFLSFPTTKTYFPHFDLSHGSAQVKGHGKKVADALTNAVAHVDDMPNALSALSDLHAHKLRVDPVNFKLLSHCLLVTLAAHLPAEFTPAVHASLDKFLASVSTVLTSKYRVLSPADKTNVKAAWGKVGAHAGEYGAEALERMFLSFPTTKTYFPHFDLSHGSAQVKGHGKKVADALTNAVAHVDDMPNALSALSDLHAHKLRVDPVNFKLLSHCLLVTLAAHLPAEFTPAVHASLDKFLASVSTVLTSKYR
7JXZ_2_k12
1
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1567
Q9Z2X8
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
OCCS
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2IU9_3_k12
0
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174
P0A8G8
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6BRU_1_k12
0
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15906
P00760
[SH0][Branch1][Branch1][CH2][CH2][OH0][H][SH0][CH2][CH2][OH0][H]
OCCSSCCO
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246L_1_k12
0
-2.5
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s712
P72827
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COC(=O)c1c(O)cc(O)c(C(=O)OC)c1CCC1NC=CN1Cc1ccccc1
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6BAW_2_k12
1
-9.3
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s652
P00760
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NC1C=CC(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)Cc2ccccc2)=CN1
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6QL0_3_k12
1
-8
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s585
P0A6I8
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O=C1Nc2ccccc2C2NC=CN12
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5SGE_1_k12
1
-7.4
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P30376
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Q92835
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B0BAN6
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2GYW_2_k12
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s213
Q55891
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5B4I_1_k12
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62551
P30405
[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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1TK5_3_k12
0
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15600
P68453
[CH2][Branch1][Branch1][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCC
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5B6X_3_k12
0
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15331
Q9UIF8
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CN(C)NC(=O)CCC(=O)O
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4AI9_1_k12
0
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145864208
P56950
[CH0][Branch1][S][CH2][NH0][Branch1][O][CH0][=Branch1][C][=OH0][CH2][NH0][Branch1][C][CH3][H][H][=CH1][CH1][=CH0][Branch1][S][CH2][NH0][Branch1][O][CH0][=Branch1][C][=OH0][CH2][NH0][Branch1][C][CH3][H][H][CH1][=CH1][Ring2][Ring1][Branch2]
CNCC(=O)NCc1ccc(CNC(=O)CNC)cc1
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6T2D_1_k12
2
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s294
I6X8D2
[CH0][Branch1][#Branch2][CH2][NH0][CH2][CH2][CH2][CH2][CH2][Ring1][=Branch1][=CH0][CH0][=Branch1][Branch2][=CH1][CH1][=CH0][Ring1][=N][OH0][H][OH0][CH0][=CH0][CH1][Branch1][N][OH0][CH0][Branch1][Ring1][OH0][H][=CH0][Ring1][S][Ring1][Branch2][CH1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ring1][=N]
OC1=CC2OC(O)=c3c(oc4ccc(O)c(CN5CCCCC5)c34)=C2C=C1
SdQdIdDdGpFqVkRaTwLpRdAdRaPdEpAdGdGfKaVaPeVeFeVwFeHaPaAqGlGgSfTvVvVlYqEpPqLlLvGvRlLaPdApDrThPtMyYmGyFgEyRdVdEdGdSaIlElEvRrAlQvQvYvVlPvKvLvIcEvMvQaGnDqGdPaYyVhLqVeGyWaShLlGrGlVvLsAsYqAsCnAlIvGvLsRvRvLvGnKhDhVyRaFeVrGeLyIlDaAnVfRaAqGqEdEqIdPdQdTaKlEvElIlRqKqRlWvDvRlYvAqAvFvAcEcKvTpFvNvVdTgIwPdAdIdPdYsEvQcLsEvEvLaDdDpElGr...
SQIDGFVRTLRARPEAGGKVPVFVFHPAGGSTVVYEPLLGRLPADTPMYGFERVEGSIEERAQQYVPKLIEMQGDGPYVLVGWSLGGVLAYACAIGLRRLGKDVRFVGLIDAVRAGEEIPQTKEEIRKRWDRYAAFAEKTFNVTIPAIPYEQLEELDDEGQVRFVLDAVSQSGVQIPAGIIEHQRTSYLDNRAIDTAQIQPYDGHVTLYMADRYHDDAIMFEPRYAVRQPDGGWGEYVSDLEVVPIGGEHIQAIDEPIIAKVGEHMSRALGQIEADRT
7VJT_1_k12
1
-12.1
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s647
Q9BQ65
[NH0][Branch2][Ring2][C][CH0][=Branch1][C][=OH0][C@H1][Branch2][Ring1][C][CH2][CH0][=CH1][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][#Branch2][Ring1][=Branch1][N@@+1][Branch1][C][H][Branch1][C][H][H][Branch1][C][H][NH0][Branch2][Ring1][#C][CH2][CH0][=CH0][Branch1][Ring1][OH0][H][CH1][Branch1][C][CH3][N...
CC1NC=C(COP(=O)(O)O)C(CNNC(=O)[C@@H]([NH3+])Cc2c[nH]c3ccccc23)=C1O
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GLTPEQIIAVDGAHLWHPYSSIGREAVSPVVAVAAHGAWLTLIRDGQPIEVLDAMSSWWTAIHGHGHPALDQALTTQLRVMNHVMFGGLTHEPAARLAKLLVDITPAGLDTVFFSDSGSVSVEVAAKMALQYWRGRGLPGKRRLMTWRGGYHGDTFLAMSICDPHGGMHLAAQVFAPQVPRDYDPAYSAAFEAQLAQHAGELAAVVVEPVVQGAGGMRFHDPRYLHDLRDICRRYEVLLIFDEIATGFGRTGALFAADHAGVSPDIMCVGKALTGGYLSLAATLCTADVAHTISAGAAGALMHGPTFMANPLACAVSVAS...
6GE8_1_k12
1
-10.6
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s10
Q16798
[CH1][=CH1][CH0][=CH0][Branch1][#Branch2][NH0][Branch1][C][H][C@@H1][CH2][CH2][Ring1][Ring1][NH0][Branch1][C][H][CH1][Branch1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][NH0][Branch1][C][H][CH1][Ring2][Ring1][Ring1][CH1][=CH0][Ring2][Ring1][#Branch1][NH0][Branch1][C][H][H]
NC1=CC2NC(c3ccccc3)NC(NC3CC3)=C2C=C1
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ERPTFYRQELNKTIWEVPERYQNLSPVGSYGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPYDQSFESRDLLIDEW...
4EH2_1_k12
1
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4FXX_1_k12
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s311
P09467
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CNC(=O)NC1=CC(OC)=CC(NC(=O)NS(=O)(=O)c2cc(C)c(CCOC)s2)N1
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2Y5K_1_k12
1
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753
Q9HXE3
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4OK7_1_k12
0
-2.1
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753
P0DTD1
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
EdEdIdIpWqEqSaLkSeVkDaVwGdSaQdGdNaPqGaIwViEkYmKwGiVaDrTqKnTpGlEhVtLdFdEiRdEdPiIdPgItGdTgNrNlMlGrElFqLlArIvVlHvGvLqRvYvLcKvEvRvNvShRqKhPaIyYeSyDqSdQpTqAnIvKvWcVlKvDvKlKhArKpSdTpLdVdRdNdEpEsTcApLvIsWvKvLsVsDvEvAsEsEvWvLsNvTvHdTdYhEpThPhIyLdKhWdQpTcDvKvWpGnEdIrKsArDdYpGdRd
EEIIWESLSVDVGSQGNPGIVEYKGVDTKTGEVLFEREPIPIGTNNMGEFLAIVHGLRYLKERNSRKPIYSDSQTAIKWVKDKKAKSTLVRNEETALIWKLVDEAEEWLNTHTYETPILKWQTDKWGEIKADYGR
6DMN_2_k12
0
-3.6
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3446
P29473
[C@@][Branch1][#Branch1][CH2][NH0][Branch1][C][H][H][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][CH2][CH2][CH2][Ring1][#C]
NCC1(CC(=O)O)CCCCC1
VdGaTaFeKaAqKvDlLeIdVeTdPdAdTpIdLfKdEdKaPdDaPlNvLaVaFpGpTpVdFfTgDqHwMkLkTkVwEkWaSfSlEvFpGgWiEdKyPiHyIiKyPgLdQdNdLdSdLaHqPpGqSfScAcLvHpYpAqVlEkLfFkEfGkLwKwAwFaRlGfVpDvNrKfItRkLtFfQqPlNvLvNrMlDvRqMvYqRvSqAcVvRvAsTlLhPdVhFhDdKsEvErLvLvEvCnIvQvQvLnVcKvLvDvQvEvWnVqPdYpSdTlSqAkStLkYmIkRmPwTmFkIgGaTrEaPnSdLnGdVdKdKrPgTrKiAiLm...
VGTFKAKDLIVTPATILKEKPDPNLVFGTVFTDHMLTVEWSSEFGWEKPHIKPLQNLSLHPGSSALHYAVELFEGLKAFRGVDNKIRLFQPNLNMDRMYRSAVRATLPVFDKEELLECIQQLVKLDQEWVPYSTSASLYIRPTFIGTEPSLGVKKPTKALLFVLLSPVGPYFNPVSLWANPKYVRAWKGGTGDCKMGGNYGSSLFAQCEAVDNGCQQVLWLYGEDHQITEVGTMNLFLYWINEDGEEELATPPLDGIILPGVTRRCILDLAHQWGEFKVSERYLTMDDLTTALEGNRVREMFGSGTACVVCPVSDILYKG...
2COI_2_k12
2
-5.8
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445184
Q2G1Q2
[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
HdGaSwVeLfSaNeIeLeVeIeAeKaDdSpSqAqAsScSlAvTvSlGlLcNvAlYfGvIfPhYyTdTyLdLhVaPhQlAcGgVdGdLdPdApLqNaSdSdNrVyGgNhYhGqGeIyVeVyAeAqElVcSwYdDqYpGdGdTvTvGgYiQdSrAsLyTdTpDvQrWvNvQvLvYqAvYsQcLqEvYpGvVaRaMyVeQyFeDqVyYaPaGdPvKvFqGqAkShAfVpNdGdGkCdCdNdTaGpVfEwQkLwLkSfFfTqDdTlSvDlFqPvTlAlGfLwKdTgGpAqTtVdStTqEhGpLkWiHfYtPfAiTdIrSdNdSc...
HGSVLSNILVIAKDSSAASSATSGLNAYGIPYTTLLVPQAGVGLPALNSSNVGNYGGIVVAAEVSYDYGGTTGYQSALTTDQWNQLYAYQLEYGVRMVQFDVYPGPKFGASAVNGGCCNTGVEQLLSFTDTSDFPTAGLKTGATVSTEGLWHYPATISNSSNTKEIAQFAPNAVTSTASTAAVINNFDGREQMAFFIGFATDWSATSNYLQHAWITWLTRGLYAGHRRVNLNTQIDDMFLVTDIYYPNGSTFRITVEDMNGISAWVPTINAKMNPGSSYFVEVGHNGNGNIEQSSSTDAGAAACNGGGIEYDSPPDTPLE...
6NWZ_2_k12
0
-3.7
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174
O05394
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6I71_2_k12
0
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5288834
P25043
[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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3KZS_2_k12
0
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440552
Q9Y697
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CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O
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5LNE_2_k12
2
-6.4
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753
P47895
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4B68_2_k12
0
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176
O88427
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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4XDT_2_k12
0
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445184
Q9H244
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OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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3N8Z_6_k12
0
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174
P16218
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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2OCS_2_k12
0
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176
P42212
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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1UWT_1_k12
0
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753
P35557
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3RH2_1_k12
0
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s756
Q99640
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1JQ7_1_k12
2
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5232593
P31808
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1]
C1=CNCN1
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5NFQ_4_k12
0
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8189
Q28943
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][CH3][CH2][OH0][CH2][CH2][OH0][CH3]
COCCOCCOCCOC
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STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGA...
7QMU_3_k12
0
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22845902
Q83JC4
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1D8T_4_k12
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6027
P21589
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O[C@@H]1[C@@H](O)[C@@H](O)OC[C@H]1O
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4PN2_1_k12
2
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8172
P00784
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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4QHB_2_k12
0
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s727
P11309
[NH0][Branch1][C][H][NH0][Branch1][C][H][CH1][Branch1][#C][CH0][=CH1][CH1][=CH0][Branch1][C][ClH0][CH0][Branch1][C][ClH0][=CH1][Ring1][Branch2][CH1][=CH0][Ring1][#C][NH0][Branch1][C][H][H]
NC1=CC(c2ccc(Cl)c(Cl)c2)NN1
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PLESQYQVGPLLGSGGFGSVYSGIRVSDNLPVAIKHVEKDRISDWGELPNGTRVPMEVVLLKKVSSGFSGVIRLLDWFERPDSFVLILERPEPVQDLFDFITERGALQEELARSFFWQVLEAVRHCHNCGVLHRDIKDENILIDLNRGELKLIDFGSGALLKDTVYTDFDGTRVYSPPEWIRYHRYHGRSAAVWSLGILLYDMVCGDIPFEHDEEIIRGQVFFRQRVSSECQHLIRWCLALRPSDRPTFEEIQNHPWMQDVLLPQETAEIHLH
5KGE_2_k12
1
-7.7
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439357
P29473
[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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EDIDVILKKSTILNLDINNDIISDISGFNSSVITYPDAQLVPGINGKAIHLVNNEESEVIVHKAMDIEYNDMFNNFTVSFWLRVPKVSASHLEQYGTNEYSIISSMKKHSLSIGSGWSVSLKGNNLIWTLKDSAGEVRQITFRDLPDKFNAYLANKWVFITITNDRLSSANLYINGVLMGSAEITGLGAIREDNNITLKLDRCNNNNQYVSIDKFRIFCKALNPKEIEKLYTSYLSITFLRDFWGNPLRYDTEYYLIPVASSSKDVQLKNITDYMYLTNAPSYTNGKLNIYYRRLYNGLKFIIKRYTPNNEIDSFVKSGD...
1DIW_1_k12
2
-6.7
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261391
P01857
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O=c1cc(-c2ccc(F)cc2)oc2ccccc12
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4HLH_1_k12
1
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679
Q13164
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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2ZFS_2_k12
0
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s621
P0C0Y8
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6VUA_2_k12
1
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679
Q6T1W8
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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RLLDELTLEGVARYMQSERCRRVICLVGAGISTSAGIPDFRSPSTGLYDNLEKYHLPYPEAIFEISYFKKHPEPFFALAKELYPGQFKPTICHYFMRLLKDKGLLLRCYTQNIDTLERIAGLEQEDLVEAHGTFYTSHCVSASCRHEYPLSWMKEKIFSEVTPKCEDCQSLVKPDIVFFGESLPARFFSCMQSDFLKVDLLLVMGTSLQVQPFASLISKAPLSTPRLLINKEKAGQSDPFLGMGMDFDSKKAYRDVAWLGECDQGCLALAELLGWKKELEDLVRREHASIDAQS
8QT4_3_k12
0
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445184
P07711
[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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4GZX_6_k12
0
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s155
P04191
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6F13_3_k12
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s57
334284
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1F7B_1_k12
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4MBY_3_k12
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679
P29016
[OH0][=S@@][Branch1][C][CH3][CH3]
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7AJM_1_k12
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s740
Q04439
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6JDB_2_k12
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8200
Q8RNT4
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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5KM9_3_k12
0
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753
P06276
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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EPSPYVEFDRRQWRALRMSTPLALTEEELVGLRGLGEQIDLLEVEEVYLPLARLIHLQVAARQRLFAATAEFLGEPQQNPDRPVPFIIGVAGSVAVGKSTTARVLQALLARWDHHPRVDLVTTDGFLYPNAELQRRNLMHRKGFPESYNRRALMRFVTSVKSGSDYACAPVYSHLHYDIIPGAEQVVRHPDILILEGLNVLQTGPTLMVSDLFDFSLYVDARIEDIEQWYVSRFLAMRTTAFADPESHFHHYAAFSDSQAVVAAREIWRTINRPNLVENILPTRPRATLVLRKDADHSINRLRLRKL
2ZSD_3_k12
0
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s744
431219
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2IQD_1_k12
1
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44354665
D2PPM7
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1GG8_1_k12
1
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753
O54438
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4COU_3_k12
0
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s25
O23939
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CCCC1NN(C)C2=C1N[C@@H](c1cc(S(=O)(=O)NC(=O)OC(C)C)ccc1OCC)NC2=O
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TRRLPPSIVQDTILAVVPPKSCAAIGTDVDLRDWGFDTFEVASRVPSVLQSVAMHVALAWDFFASQEEAQKWAFLVAAVENNYRPNPYHNAIHAADVLQGTFSLVSAAKPLMEHLTPLECKAAAFAALTHDVCHPGRTNAFLAAVQDPVSFKFSGKGTLEQLHTATAFELLNVTEFDFTSSMDNASFLEFKNIVSHLIGHTDMSLHSETVAKHGAKLSAGGFDCTCKEDRLEALSLLLHAADIGASSRGVAIARKWLVILQEFADQAEDERRRGLPVTPGFETPSSVEKSQIPFLDFFVIPTFDLLHQLFPSIEEPLHNL...
3V94_1_k12
1
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s644
Q9YFY3
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NC1=C2NCN([C@@H]3O[C@@H](CO)[C@@H](NC(O)[C@@H](N)CO)[C@H]3O)C2NCN1
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MRLLYLHADRFEYKTVKPALKNPPDPPGEASFGEALVVFTTVEDGDGPQTVMYAASDIASHSSRLKVTTVILYPYAHLSSRLAKPMAAHKRLIELEGALRTKFPGHVHRAPFGWYMSFSIACKGHPLAELSRSFTE
4RRH_1_k12
1
-8.2
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174
P04191
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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EKIIVSACLLGQPVRYDGQSKGIVSNWLDALGAEGRALAFCPEVAGGLPTPRPPAERQGEHVVTESGLDVTAEFDRGAELALGLCLAQGIRFALLKEGSPSCGSGRIYNGRFEGVSMAGEGKTTALLRRHGIQVFSEDQLPELALALSLVATKEKIIVSACLLGQPVRYDGQSKGIVSNWLDALGAEGRALAFCPEVAGGLPTPRPPAERQGEHVVTESGLDVTAEFDRGAELALGLCLAQGIRFALLKEGSPSCGSGRIYNGRFEGVSMAGEGKTTALLRRHGIQVFSEDQLPELALALSLV
6Z93_1_k12
0
-2.3
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444205
P41052
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5AO8_1_k12
0
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753
Q6P1N9
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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8EFG_1_k12
0
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8117
P20917
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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4TV1_2_k12
0
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284
Q6P988
[CH1][=Branch1][C][=OH0][OH0][H]
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EYPTVSEIPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDELLLIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAAGVATYASPSTRRLAEVEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHSTDNLVVYVPSASVLYGGCAIYELSRTSAGNVADADLAEWPTSIERIQQHYPEAQFVIPGHGLPGGLDLLKHTTNVVKAHTNR
8HXU_1_k12
0
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8117
509142
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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8UC4_2_k12
0
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6503
Q3HVN1
[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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MEKTVIYLLEDGYVDFVVEKIRTKMEKLLEEKDKIFVVLAGGRTPLPVYEKLAEQKFPWNRIHFFLSDERYVPLDSDQSNFRNINEVLFSRAKIPSGNVHYVDTSLPIEKACEKYEREIRSATDQFDLAILGMGPDGHVASIFDLETGNKDNLVTFTDPSGDPKVPRVTLTFRALNTSLYVLFLIRGKEKINRLTEILKDTPLPAYFVRGKEKTVWFVGK
1PBT_2_k12
0
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447053
Q6P9V9
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C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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1567
P32558
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
OCCS
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3BIT_2_k12
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s702
P95748
[CH0][Branch1][=N][OH0][CH2][CH2][OH0][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][=NH0][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Ring2][Ring1][#Branch1][H]
NC1N=C(OCCOc2ccccc2)NC(N)N1
MdLfDaKeIeVeIeAlNdRaGwElIqAsLvRlIlLlRvAlCcKvEvLvGnIhKaTyVeAyVeHdSaSpAlDrRcDpLfKqHvVnLvLvAhDpEhTyVdCdIqGyPhAqPfScVvKrSgYsLqNpIlPvAsIsIvSvAsAcEvIvTvGvAgVaAeIyHePnGfYdGdFrLcSqElNpAlNvFsAcEvQvVcEvRvSsGrFhIfFyIlGfPwKhAsEvTvIsRvLqMqGlDqKqVlSsAvIvAvAlMlKvKvAlGvVaPaCaVfPqGwSpDsGdPwLdGdDlDpMlDvKvNvRvAvIrAcKvRvIqGdYdPfVkIkIkKaAd...
MLDKIVIANRGEIALRILRACKELGIKTVAVHSSADRDLKHVLLADETVCIGPAPSVKSYLNIPAIISAAEITGAVAIHPGYGFLSENANFAEQVERSGFIFIGPKAETIRLMGDKVSAIAAMKKAGVPCVPGSDGPLGDDMDKNRAIAKRIGYPVIIKASGGGGGRGMRVVRGDAELAQSISMTRAEAKAAFSNDMVYMEKYLENPRHVEIQVLADGQGNAIYLAERDCSMQRRHQKVVEEAPAPGITPELRRYIGERCAKACVDIGYRGAGTFEFLFENGEFYFIEMNTRIQVEHPVTEMITGVDLIKEQLRIAAGQP...
2W6Q_1_k12
2
-6.9
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