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
s27
243900
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MGLFAGKGVLVTGGARGIGRAIAQAFAREGALVALCDLRPEGKEVAEAIGGAFFQVDLEDERERVRFVEEAAYALGRVDVLVNNAAIAAPGSALTVRLPEWRRVLEVNLTAPMHLSALAAREMRKPGPGAIVNVASYLGLFAEQENAAYNASKGGLVNLTRSLALDLAPLRIRVNAVAPGFIATEALLELIALSPDPERTRRDMEDLHALRRLGKPEEVAEAVLFLASEKASFITGAILPVDGGLTASF
8PA2_2_k12
1
-11.3
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s306
Q9ZEU2
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4XXG_1_k12
1
-12.7
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176
O28025
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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6AGG_1_k12
0
-2.7
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18609349
P36845
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3N0I_3_k12
0
-3.2
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753
Q7Z6Z7
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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NNWRWFDDRSGRWCSYSASNNSTIDSAWKSGETSVRFTAGRRRYTVQFTTMVQVNEETGNRRPVMLTLLRVPRLN
8RD7_2_k12
0
-3.1
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s522
Q53552
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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]1OC[C@H](O)[C@@H]1O)c1[nH]c(=O)[nH]c(=O)c1N2
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SKSPLRVAVIGGGIAGTALALGLSKSSHVNVKLFGAGVSFGVNAVEAIQRLGIGELYKSVADSTPAPWQDIWFEWRHAHDASLVGATVAPGIGQSSIHRADFIDMLEKRLPAGIASLGKHVVDYTENAEGVTLNFADGSTYTADVAIAADGIKSSMRNTLLRAAGHDAVHPQFTGTSAYRGLVETSALREAYQAASLDEHLLNVPQMYLIEDGHVLTFPVKKGKLIIIVAFVSDRSVAKPQWPSDQPWVRPATTDEMLHRFAGAGEAVKTLLTSIKSPTLWALHDFDPLPTYVHGRVALIGDAAHAMLPHQGAGAGQGLE...
5EVY_1_k12
1
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753
Q06528
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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STGDVTLTKTDATTKAALAGAVYELQDATGKVLKMGLTTDTTGQLTVSGLTAGNYQFVETKAPSGYQLNAAPLSFTIKPNQTAVVTVAATDEPVT
8BDW_1_k12
0
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174
P04637
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4IBY_1_k12
0
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s846
Q9NSY1
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C[N+](C)(CCO)CCCS(O)(O)O
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3KBO_3_k12
2
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71295751
Q5UPZ9
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MEIKETYDFSSIVDLWNKNIGTVYPMNLELFKQNYINDRQRKKIMGAFNGEILIGFVIYKQWTYKSGSLKPNHKIGYINSIIVDINFRHQGIGTKLLDAAEEELINSGVKILRCGSDTYHFFPGIPLECLPSEEFFLVRGYKMQDYFYDLIGDVSKVDFKKPSIKDGFKVNVMKPEDRKGLFEFLEKSFSGRWLEEFIEFFQVGMKERDIVLIKYKTSVIGFSHIYDNKSSFIGPPIYWKALLGHNYGGLGPIGIDKTYRKQGLGRLLLYESLQILKKREVKKMVIDWTEKDIINFYGRFNFMPWKAYRKATKEVK
5KGP_3_k12
2
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s47
P11609
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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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LPTIRKIAIIGAGPSGLVTAKALLAEKAFDQVTLFERRGSPGGVWNYTSTLSNKLPVPSTNPILTTEPIVGPAALPVYPSPLYRDLQTNTPIELMGYCDQSFKPQTLQFPHRHTIQEYQRIYAQPLLPFIKLATDVLDIEKKDGSWVVTYKGTKAGSPISKDIFDAVSICNGHYEVPYIPNIKGLDEYAKAVPGSVLHSSLFREPELFVGESVLVVGGASSANDLVRHLTPVAKHPIYQSLLGGGDIQNESLQQVPEITKFDPTTREIYLKGGKVLSNIDRVIYCTGYLYSVPFPSLAKLKSPETKLIDDGSHVHNVYQH...
2GV8_3_k12
1
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174
O05394
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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2XIJ_1_k12
0
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31275
P08246
[CH2][OH0][CH2][CH2][OH0][CH2][Ring1][=Branch1]
C1COCCO1
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3VZP_1_k12
0
-3.2
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28557
Q13526
[CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][Ring2][Ring1][C]
C1COCCOCCOCCOCCOCCO1
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3WH0_2_k12
2
-5.7
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176
P00862
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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1XF0_2_k12
0
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446875
Q8T6T2
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O[C@H]1[C@H](O)COC[C@@H]1O
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2VH9_2_k12
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447315
P00918
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O=C(O)[C@@H](O)[C@@H](O)C(=O)O
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2RKU_2_k12
0
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s441
P21836
[CH0][=CH0][Branch2][Ring1][Branch1][NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH0][Ring1][O][=OH0][NH0][Branch1][C][H][CH1][Branch2][Ring1][Ring1][SH0][C@H1][Branch1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH0][=Branch1][C][=OH0][OH0][H][NH0][Ring2][Rin...
NC1NC(=O)C2=C(N1)NC(S[C@@H](C(=O)O)c1ccccc1)N2
SdMqKwLfFdAaQpGhTdSiLdDdLlSpHaPaHaVeMeGaIeLfNdVfTpNvSsLlIvDvArVlKvHvAvNvLvMlIvNvAlGpAhTqIeIyDeVyGhGpEpScTqRdPdGvAhAdEdVdSdVpEvEvEcLcQvRrVpIlPsVnVlElAvIdAqQvRpFdEpVgWaIySeVyDeTdSqKdPlEvVcIlRqEsSsAlKvVsGhAhHaIeIyNeDyIpRvSlLnSpEpPdGnAsLlElAsAnAlEvTsGlLhPaVyCeLdMeHdMaQdPqKdYdDpDqVlFvAvEvVlNvRvYsFvIvEvQsIqAvRvCnEvQvAsGpIhAh...
SMKLFAQGTSLDLSHPHVMGILNVTNSLIDAVKHANLMINAGATIIDVGGESTRPGAAEVSVEEELQRVIPVVEAIAQRFEVWISVDTSKPEVIRESAKVGAHIINDIRSLSEPGALEAAAETGLPVCLMHMQPKYDDVFAEVNRYFIEQIARCEQAGIAKEKLLLDPGFGFGKNLSHNYSLLARLAEFHHFNLPLLVGMSRKSMIGQLLNVGPSERLSGSLACAVIAAMQGAHIIRVHDVKETVEAMRVVEATLSAKENKRYE
5U0Z_1_k12
1
-8.3
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s691
P9WPQ5
[CH0][Branch2][Ring1][=Branch2][CH0][=Branch1][C][=OH0][C@@H1][CH2][CH2][CH2][C@H1][Ring1][Branch1][C@@H1][Branch1][=Branch1][CH0][Branch1][C][OH1][=OH0][CH0][Branch1][C][OH1][=OH0][=CH1][CH1][=CH0][Branch2][Ring1][C][CH1][NH0][Branch1][C][H][NH0][Branch1][C][H][NH0][Branch1][C][H][NH0][Ring1][Branch2][H][CH1][=CH1][Ri...
O=C(O)C(C(=O)O)[C@@H]1CCC[C@H]1C(=O)c1ccc(C2NNNN2)cc1
GdGkTaIeLeVeVeTfGeTlGwTpGpVqGaKsTlVlVvCvAlAlLlAlSlAqAlRvQvAvGvIfDaVeAaVeCeKePaVeQeTeGqTvAlRvGvDdDdDsLqAvElVsGcRqLqArGvVhTpQrLyAdGyLhAhRyYfPnQhPpMdAqPrAvAvAsAcEvHvAvGvMhAaLaPdAaRlDvQvIsVlRvLrIqAvDvLpDdRdPaGrRhLyTyLyVyEyGyAdGtGgLfLqVgEdLrAhEpPpGsVdTgLvRlDnVsAcVvDvVvAvAhAaAyLeVyVeVfTaAlDdLpGpTgLvNvHsTvKvLvTrLvEvAvLnAvAvQs...
GGTILVVTGTGTGVGKTVVCAALASAARQAGIDVAVCKPVQTGTARGDDDLAEVGRLAGVTQLAGLARYPQPMAPAAAAEHAGMALPARDQIVRLIADLDRPGRLTLVEGAGGLLVELAEPGVTLRDVAVDVAAAALVVVTADLGTLNHTKLTLEALAAQQVSCAGLVIGSWPDPPGLVAASNRSALARIAMVRAALPAGAASLDAGDFAAMSAAAFDRNWVAGLVGGGTILVVTGTGTGVGKTVVCAALASAARQAGIDVAVCKPVQTGTARGDDDLAEVGRLAGVTQLAGLARYPQPMAPAAAAEHAGMALPARDQIV...
7L1J_1_k12
1
-9.5
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448340
P0C0Y9
[CH2][Branch2][Branch1][=Branch1][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][C@@H1][Branch2][Ring1][Ring2][CH2][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C...
CCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OC[C@@H](O)CO[P@](=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCC
DdLvAvSvLvAvIvYvSvFvWvIvFvLvAvGvLvIvYlYvLvQvTlEvNvMvRqEpGdYdPpLdEdNdEpDvGrThPgAdApNdQrGdPpFrPdLhPdKdPwKdTwFdIqLdPpHdGpRpGgTiLdTiVtPpGdPdEdSdEqDpRdPdIqAqLwAaRdTpAdVpSdEpGdFdPdHtAdPgTnGdDqPcMlKlDrGqVdGdPlAlShWfVgApRdRdDqLaPaEdLaDdGpHvGrHhNhKqIkKwPwMvKvApApApGpFdHdVdSdAdGdKdNdPqIqGfLaPfVeRaGeClDlLrEdItAlGfKgVfVnDtIfWiVaDg...
DLASLAIYSFWIFLAGLIYYLQTENMREGYPLENEDGTPAANQGPFPLPKPKTFILPHGRGTLTVPGPESEDRPIALARTAVSEGFPHAPTGDPMKDGVGPASWVARRDLPELDGHGHNKIKPMKAAAGFHVSAGKNPIGLPVRGCDLEIAGKVVDIWVDIPEQMARFLEVELKDGSTRLLPMQMVKVQSNRVHVNALSSDLFAGIPTIKSPTEVTLLEEDKICGYVAGGLMYAAPKRKSALLSFERKYRVPGGTLVGGNLFDFWVGPFYVGFFGVATFFFAALGIILIAWSAVLQGTWNPQLISVYPPALEYGLGGAPL...
2HG3_1_k12
2
-5.9
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174
Q8IXJ6
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6D3U_2_k12
0
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62551
P05091
[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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6BCR_4_k12
0
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176
P00734
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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8U5D_1_k12
0
-2.5
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s739
P11309
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CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3OC(CN)=CC[C@H]3N)[C@@H](N)C[C@@H]2N)OC[C@]1(C)O
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5C4L_2_k12
1
-7.1
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s104
Q9H227
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CC1=CC(NC2=C3C=C(Cl)C=CC3NC(C(=O)N3CCN[C@H](C)C3)N2)NN1
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5XVA_2_k12
1
-9.1
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1567
P29320
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
OCCS
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2QOC_1_k12
0
-2
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154572790
P16083
[CH0][Branch1][=N][NH0][Branch1][C][H][CH2][CH2][CH2][NH0][Branch1][C][CH3][H][=CH0][Branch2][Ring1][Ring2][NH0][Branch1][C][CH3][S@@][=Branch1][C][=OH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][NH0][Ring2][Ring1][N][CH2][CH...
CNCCCNc1c(N(C)S(=O)(=O)c2ccccc2)c(=O)[nH]c(=O)n1Cc1ccc(Br)cc1
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6TQG_2_k12
1
-9.4
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8117
P24941
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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3UPC_1_k12
0
-3.6
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s1095
Q9K3S8
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[NH3+][C@@H]1C[C@H](O)[C@@H](O)[C@@H]1CO
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s365
P04585
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3AO5_2_k12
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42626757
P41595
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CC[C@@H](C)CCC[C@H](C)CCO
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1JV6_1_k12
0
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64960
Q1DB04
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O
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5JIW_2_k12
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s59
B8NJH3
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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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6IX7_4_k12
1
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4RHR_1_k12
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753
Q23760
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OCC(O)CO
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7T9D_2_k12
0
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s124
P10372
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5ABT_1_k12
1
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767
P59302
[CH0][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][H]
O=C(O)O
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6OAD_3_k12
0
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s691
P52732
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CON(C)C(=O)N1N[C@H](c2cc(F)ccc2F)S[C@@]1(CCCN)c1ccccc1
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6HKX_1_k12
1
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s96
P17412
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1QLB_2_k12
1
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8146
Q88NI1
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH3]
CCOCCOCCO
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SARSPRFGVNYTPSNGWFHHWLDFDLDAVRADLDSVAALGFDHVRVFPLWPVFQPNRTLIRPRAVEQLAALTDAAGERGLDVNVDGLQGHLSSFDFLPAWTTTWHRRNLFTDPDVVSGQAEYLRTLAAALADRPNFLGMTVGNEINQFSGHPHPDPDRVTPEQAGDWLRRMLDACERGAPGRLHLHAEYDAAWYLDDHPFTPAHSARIGAVTAVHSWVFNGTAQRYGTRSTATAQHAAYLVELAKAWAREPRRPVWLQEVGAPAPHVPAEYAAEFATATIDAVLDCPEVWGVTWWCSHDVDRRLADFPELEYSLGLLTQD...
7LR7_1_k12
0
-3.1
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s21
P30419
[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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LSSKYSRNTELRRVEDNDIYRLAKILDENSCWRKLMSIIPKGMDVQACSGAGCLNFPAEIKKGFKYTAQDVFQIDEAANRLPPDQSKSQMMIDEWKTSGKLNERPTVGVLLQLLVQAELFSAADFVALDFLNESTPARPVDGPGALISLEGSHMSHLDNTMAIRLLPLPVRAQLCAHLDALDVWQQLATAVKLYPDQVEQISSQKQRGRSASNEFLNIWGGQYNHTVQTLFALFKKLKLHNAMRLIKDYVSEDLHKYI
1D2Z_1_k12
2
-5.3
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139030464
P00396
[OH0][Branch2][Branch1][#C][CH2][C@@H1][Branch2][Branch1][Branch2][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][C@@H1][Branch2][Ring1][C][CH2][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C...
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OC[C@H](O)CO[P@@](=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
MdFvIcNcRpWqLvFqSdTlNfHlKlDsIqGlTvLlYlLqLvFqGqAlWvAlGvMvVvGlTlAvLlSvLlLvIlRlAvElLlGqQfPfGdTgLdLvGvDdDlQlIlYvNlVqVsVqTqAsHsAvFcVsMcIqFlFgMhVqMlPsInMlIqGrGhFcGvNsWlLaVlPcLlMqIqGqAhPfDgMwApFrPsRrMlNsNsMlSlFsWvLlLqPvPvSlFvLvLlLqLvAvSlSvMvVpEdApGhAdGsTqGhWnTlVcYfPpPpLcAnGaNcLpAvHdAnGdAcSnVsDvLsTnIlFvSsLlHvLsAsGlVvSsSlIlLsGs...
MFINRWLFSTNHKDIGTLYLLFGAWAGMVGTALSLLIRAELGQPGTLLGDDQIYNVVVTAHAFVMIFFMVMPIMIGGFGNWLVPLMIGAPDMAFPRMNNMSFWLLPPSFLLLLASSMVEAGAGTGWTVYPPLAGNLAHAGASVDLTIFSLHLAGVSSILGAINFITTIINMKPPAMSQYQTPLFVWSVMITAVLLLLSLPVLAAGITMLLTDRNLNTTFFDPAGGGDPILYQHLFWFFGHPEVYILILPGFGMISHIVTYYSGKKEPFGYMGMVWAMMSIGFLGFIVWAHHMFTVGMDVDTRAYFTSATMIIAIPTGVKV...
8H8S_7_k12
2
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5281672
A6XNC6
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O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12
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3HBF_2_k12
1
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795891
P0ACK1
[CH1][=CH1][CH0][=CH0][Branch1][=Branch1][OH0][CH2][OH0][Ring1][Branch1][CH1][=CH0][Ring1][=Branch2][CH2][NH0][Branch1][C][H][CH2][C@@H1][OH0][CH2][CH2][CH2][Ring1][Branch1]
c1cc2c(cc1CNC[C@H]1CCCO1)OCO2
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DLRLHLLLNTSVTCNDGSPAGYYLKESRGSRRWLLFLEGGWYCFNRENCDSRYDTMRRLMSSRDWPRTRTGTGILSSQPEENPYWWNANMVFIPYCSSDVWSGASSKSEKNEYAFMGALIIQEVVRELLGRGLSGAKVLLLAGSSAGGTGVLLNVDRVAEQLEKLGYPAIQVRGLADSGWFLDNKQYRHTDCVDTITCAPTEAIRRGIRYWNGVVPERCRRQFQEGEEWNCFFGYKVYPTLRSPVFVVQWLFDEAQLTVDNVHPVQEGLRLYIQNLGRELRHTLKDVPASFAPACLSHEIIIRSHWTDVQVKGTSLPRAL...
7BAC_1_k12
1
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s13
Q9YMG2
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CC[C@H](OP(O)O)[C@@H](O)COP(=O)(O)O
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7RBH_1_k12
0
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s59
Q9UIC8
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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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GVRGTCEDASLCKRFAVSIGYWHDPYIQHFVRLSKERKAPEINRGYFARVHGVSQLIKAFLRKTECHCQIVNLGAGMDTTFWRLKDEDLLSSKYFEVDFPMIVTRKLHSIKCKPPLSSPILELHSEDTLQMDGHILDSKRYAVIGADLRDLSELEEKLKKCNMNTQLPTLLIAECVLVYMTPEQSANLLKWAANSFERAMFINYEQVNMGDRFGQIMIENLRRRQCDLAGVETCKSLESQKERLLSNGWETASAVDMMELYNRLPRAEVSRIESLEFLDEMELLEQLMRHYCLCWATKGGNELGLKEITY
3IEI_1_k12
1
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679
I6Y9J2
[OH0][=S@][Branch1][C][CH3][CH3]
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SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
7GCC_1_k12
0
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Q8DIQ1
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
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6JLL_1_k12
0
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174
Q60182
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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8CB0_1_k12
0
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I6Y9J2
[OH0][=S@][Branch1][C][CH3][CH3]
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8BK3_2_k12
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s241
P0DTC1
[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
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VLGTYKEIVSARSTDREIQKLAQDGGIVTGLLAYALDEGIIEGAVVAGPGEEFWKPQPMVAMSSDELKAAAGTKYTFSPNVMMLKKAVRQYGIEKLGTVAIPCQTMGIRKMQTYPFGVRFLADKIKLLVGIYCMENFPYTSLQTFICEKLGVSMELVEKMDIGKGKFWVYTQDDVLTLPLKETHGYEQAGCKICKDYVAELADVSTGSVGSPDGWSTVITRTDAGDSIFKQAVEAGLFETKPIEEVKPGLGLLEKLAAQKKEKAEKNIAARKEMGLPTPF
4OMF_3_k12
1
-14.5
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753
P16094
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
PdRqVeLeVeTeGlAlLqGdQdIlGnTqDvLlSqLvAvLvRcDvKpFvGnApDlSsVyLaVySeDyVcVdEdPaGdAcKlHgPnLcApGpLhKpGnVyEdKhLdDdClLlDpSlNvGvFvEvKvLvVcKvEvFrKlPhTqWeMyYeHyLePdAaIdMdSfVpRrGcEvAvEpPvDvLvArMcDsItNlVqNrTsTlRvYsAvLlEvLsAcRlKvYrNvIhRqIyFeIyPeSaTaIlAqAqFaGfDqKfCqGaKqTpMqTgKaDpDdTgIdMgNdPhSpTgVsYrGsVvTsKsVvYvTsEvLvLvGqTvWvYcRcQvKpYr...
PRVLVTGALGQIGTDLSLALRDKFGADSVLVSDVVEPGAKHPLAGLKGVEKLDCLDSNGFEKLVKEFKPTWMYHLPAIMSVRGEAEPDLAMDINVNTTRYALELARKYNIRIFIPSTIAAFGDKCGKTMTKDDTIMNPSTVYGVTKVYTELLGTWYRQKYGVDFRSVRLPGIISAATLPGGGATDYAIHMYHSALLQKKCVCPVLPYESLPMMYMPDTLNSLVKIMEAPLEKLTRTVYNITGFSFSPSELRFSIERCTDRTIEVEYVEGPAQKIANSWPDSLDDSNARNDWGHQVKYDIDMMSEDMLRQIPILHGLPSLP...
5K50_1_k12
0
-2.8
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753
P33247
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
IdPdKqDlTeLaIeIeAeVaEaNdEdIdAdRfIlNdPlAlYaSdEpDlHgDdAfVcInNqLaVqFfSwGfLqTwRdFaDdEqNaMrSdLiKgPgDaLqAfKnSdWwDdIaSdKpDqGqLfVkYiDkItFfLgRdDqDqVfLaWkHlDvGrVhKtFqSwApDvDqVvKqFvSqIlEvAlFsKcNdPvKlNlNlSgSlIcYnVvNlFrEvDqIwKdSdVwEdIdLpNdPrSgHiViKmItTgLgFvKfPhYfPqAcFnLsDvAsLrSrIrGgMtLaPdKcHvLpLpEvNpEhNrLnNnTdSdScFcNrQqNqPpIiGyTrGh...
IPKDTLIIAVENEIARINPAYSEDHDAVINLVFSGLTRFDENMSLKPDLAKSWDISKDGLVYDIFLRDDVLWHDGVKFSADDVKFSIEAFKNPKNNSSIYVNFEDIKSVEILNPSHVKITLFKPYPAFLDALSIGMLPKHLLENENLNTSSFNQNPIGTGPYKFVKWKKGEYVEFKANEHFYLDKVKTPRLIIKHIFDPSIASAELKNGKIDAALIDVSLLNIFKNDENFGILREKSADYRALMFNLDNEFLKDLKVRQALNYAVDKESIVKNLLHDYAFVANHPLERSWANSKNFKIYKYDPKKAEDLLVSAGFKKNKD...
4OEU_2_k12
0
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753
P47929
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
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6Z25_1_k12
0
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64689
Q6EZC3
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OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
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7EE4_1_k12
0
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s626
P00808
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CO[C@](C=O)(NC(=O)Cc1cccs1)[C@@H]1NC(C(=O)O)C(C)CS1
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1I2W_1_k12
2
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3AVQ_1_k12
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445395
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4ZAN_3_k12
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753
Q8LFA9
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7CV8_2_k12
0
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172502
P29475
[P@][=Branch1][C][=OH0][Branch2][Ring2][N][OH0][C@@H1][C@H1][Branch1][#Branch2][NH0][Branch1][=Branch1][CH0][=Branch1][C][=OH0][CH3][H][C@@H1][Branch1][N][OH0][CH0][=Branch1][C][=CH2][CH0][=Branch1][C][=OH0][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring2][Ring1][#Branch1][Branch1][...
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1UXY_2_k12
1
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379
Q09472
[CH2][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][CH2][CH2][CH3]
CCCCCCCC(=O)O
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6PS1_3_k12
0
-3.9
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s247
P17597
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OS(O)(O)CCNc1ccccc1
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7STQ_2_k12
0
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s593
P0DMS0
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C[C@@H](O)[C@H](N)[C@H]1NC(=Cc2ccc(O)cc2)C(=O)N1CC=O
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7A8O_2_k12
2
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s932
P02945
[C@H1][Branch2][Ring1][C][CH2][OH0][CH2][CH2][C@H1][Branch1][C][CH3][CH2][CH2][CH2][C@H1][Branch1][C][CH3][CH2][CH3][Branch1][S][OH0][CH2][CH2][C@H1][Branch1][C][CH3][CH2][CH2][CH2][C@H1][Branch1][C][CH3][CH3][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][C@H1][Branch1][Ring1][OH0][H][CH2][OH0][P@@...
CC[C@@H](C)CCC[C@@H](C)CCOC[C@H](CO[P@](=O)(O)OC[C@H](O)COP(=O)(O)O)OCC[C@H](C)CCCC(C)C
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AQITGRPEWIWLALGTALMGLGTLYFLVKGMGVSDPDAKKFYAITTLVPAIAFTMYLSMLLGYGLTMVPFGGEQNPIYWARYADWLFTTPLLLLDLALLVDADQGTILALVGADGIMIGTGLVGALTKVYSYRFVWWAISTAAMLYILYVLFFGFTSKAESMRPEVASTFKVLRNVTVVLWSAYPVVWLIGSEGAGIVPLNIETLLFMVLDVSAKVGFGLILLRSRAIF
1QM8_5_k12
0
-4.6
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8058
273244
[CH2][Branch1][Ring1][CH2][CH3][CH2][CH2][CH3]
CCCCCC
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6JO0_2_k12
0
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447053
P16442
[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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1ZI5_1_k12
0
-3.7
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11844916
P05025
[NH0][Branch2][Ring1][Ring2][CH2][CH0][=CH0][Branch1][C][CH3][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH1][CH1][=CH1][Ring1][#Branch2][CH1][=CH1][CH0][Branch1][O][OH0][CH2][CH2][CH0][=CH1][CH1][=CH1][SH0][Ring1][Branch1][=CH1][CH0][Ring2][Ring1][=Branch2][=OH0]
Cc1c(N)cccc1Cn1ccc(OCCc2cccs2)cc1=O
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MVNLENKTYVIMGIANKRSIAFGVAKVLDQLGAKLVFTYRKERSRKELEKLLEQLNQPEAHLYQIDVQSDEEVINGFEQIGKDVGNIDGVYHSIAFANMEDLRGRFSETSREGFLLAQDISSYSLTIVAHEAKKLMPEGGSIVATTYLGGEFAVQNYNVMGVAKASLEANVKYLALDLGPDNIRVNAISAGPIRTLSAKGVGGFNTILKEIEERAPLKRNVDQVEVGKTAAYLLSDLSSGVTGENIHVDSGFHAIK
4CV1_3_k12
1
-8.6
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444205
Q9T0N8
[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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PWPASLAALALDGKLRTDSNATAAASTDFGNITSALPAAVLYPSSTADLVALLSAANSTPGWPYTIAFRGRGHSLMGQAFAPGGVVVNMASLGDAAAPPRINVSADGRYVDAGGEQVWIDVLRASLARGVAPRSWTDYLYLTVGGTLSNAGISGQAFRHGPQISNVLEMDVITGHGEMVTCSKQLNADLFDAVLGGLGQFGVITRARIAVEPAPARARWVRLVYTDFAAFSADQERLTAPRPASFGPMSYVEGSVFVNQSLATDLANTGFFTDADVARIVALAGERNATTVYSIEATLNYDNATAAAAAVDQELASVLGT...
3S1C_3_k12
0
-4
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174
Q9UBW5
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3LDW_2_k12
0
-3.3
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P13751
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7G85_1_k12
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s739
Q9ZGI5
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3MJS_4_k12
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14057262
P0DTC1
[CH2][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][CH2][OH0][Ring1][N]
OC1[C@@H](O)COC[C@@H]1O
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AASGVATNTPTANDEEYITPVTIGGTTLNLNFDTGSADLWVFSTELPASQQSGHSVYNPSATGKELSGYTWSISYGDGSSASGNVFTDSVTVGGVTAHGQAVQAAQQISAQFQQDTNNDGLLGLAFSSINTVQPQSQTTFFDTVKSSLAQPLFAVALKHQQPGVYDFGFIDSSKYTGSLTYTGVDNSQGFWSFNVDSYTAGSQSGDGFSGIADTGTTLLLLDDSVVSQYYSQVSGAQQDSNAGGYVFDCSTNLPDFSVSISGYTATVPGSLINYGPSGDGSTCLGGIQSNSGIGFSIFGDIFLKSQYVVFDSDGPQLGFA...
1PPM_2_k12
0
-3.2
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445184
P33981
[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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VEYRNWSKPQCQITGFAPFSKDNSIRLSAGGDIWVTREPYVSCDPGKCYQFALGQGTTLDNKHSNDTVHDRIPHRTLLMNELGVPFHLGTRQVCIAWSSSSCHDGKAWLHVCITGDDKNATASFIYDGRLVDSIGSWSQNILRTQESECVCINGTCTVVMTDGSASGRADTRILFIEEGKIVHISPLSGSAQHIEECSCYPRYPGVRCICRDNWKGSNRPVVDINMEDYSIDSSYVCSGLVGDTPRNDDSSSNSNCRNPNNERGTQGVKGWAFDNGNDLWMGRTISKESRSGYETFKVIGGWSTPNSKSQVNRQVIVDNN...
4H53_4_k12
0
-4.7
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s892
931999
[CH2][CH1][=CH0][Branch1][Ring1][OH0][H][NH0][Branch1][C][H][CH1][Branch1][Ring1][OH0][H][NH0][Ring1][O][C@@H1][OH0][C@H1][Branch1][C][CH3][C@@H1][Branch1][Ring1][OH0][H][C@H1][Ring1][Branch2][OH0][H]
C[C@H]1O[C@@H](N2CC=C(O)NC2O)[C@H](O)[C@@H]1O
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EGTFLFTSESVGEGHPDKICDQISDAVLDAHLQQDPDAKVACETVAKTGMILLAGEITSRAAVDYQKVVREAVKHIGYDDSSKGFDYKTCNVLVALEQQSPDIAQGVHLDRNEEDIGAGDQGLMFGYATDETEECMPLTIVLAHKLNAKLAELRRNGTLPWLRPDSKTQVTVQYMQDRGAVLPIRVHTIVISVQHDEEVCLDEMRDALKEKVIKAVVPAKYLDEDTIYHLQPSGRFVIGGPQGDAGLTGRKIIVDTYGGWGAHGGGAFSGKDYTKVDRSAAYAARWVAKSLVKGGLCRRVLVQVSYAIGVSHPLSISIFH...
6WKB_1_k12
1
-7.6
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s745
P0DTC1
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3DKO_1_k12
1
-10.6
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s671
P0A901
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NC1=CCN([C@H]2C[C@H](O)[C@H](COP(=O)(O)O)O2)C(=O)N1
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3TAN_1_k12
2
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1110
P0AFL3
[CH2][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH0][=Branch1][C][=OH0][OH0][H]
O=C(O)CCC(=O)O
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7ZFM_4_k12
0
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520230
P00734
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5M7K_2_k12
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s624
P13501
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5DNF_1_k12
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90655273
Q9QF31
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2A2S_2_k12
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527
Q328E0
[CH1][=Branch1][C][=OH0][CH2][CH3]
CCC=O
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6L07_1_k12
0
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447053
P0A953
[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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3F9P_2_k12
0
-4.6
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444726
O15394
[NH0][Branch1][C][H][Branch2][Ring1][O][CH0][=CH0][Branch1][#Branch1][NH0][Branch1][C][H][OH0][H][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][NH0][Ring1][=N][H][CH2][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][CH2][OH0][H]
O=c1[nH]c(NC[C@H](O)[C@H](O)[C@H](O)CO)c(NO)c(=O)[nH]1
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1NQV_1_k12
1
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445395
P02699
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GSLATTLERIEKNFVITDPRLPDNPIIFASDSFLQLTEYSREEILGRNARFLQGPETDRATVRKIRDAIDNQTEVTVQLINYTKSGKKFWNLFHLQPMRDQKGDVQYFIGVQLDGTEHVRDAAEREGVMLIKKTAENIDEAAKELGSLATTLERIEKNFVITDPRLPDNPIIFASDSFLQLTEYSREEILGRNARFLQGPETDRATVRKIRDAIDNQTEVTVQLINYTKSGKKFWNLFHLQPMRDQKGDVQYFIGVQLDGTEHVRDAAEREGVMLIKKTAENIDEAAKEL
5DJU_1_k12
1
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s1079
P09960
[CH2][Branch1][N][CH0][=CH1][CH1][=CH1][NH0][Branch1][C][H][CH2][Ring1][#Branch1][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1]
C1=CNCC(CNc2ccccc2)=C1
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VDTCSLASPASVCRTKHLHLRCSVDFTRRTLTGTAALTVQSQEDNLRSLVLDTKDLTIEKVVINGQEVKYALGERQSYKGSPMEISLPIALSKNQEIVIEISFETSPKSSALQWLTPEQTSGKEHPYLFSQCQAIHCRAILPCQDTPSVKLTYTAEVSVPKELVALMSAIRDGETPDPEDPSRKIYKFIQKVPIPCYLIALVVGALESRQIGPRTLVWSEKEQVEKSAYEFSETESMLKIAEDLGGPYVWGQYDLLVLPPSFPYGGMENPCLTFVTPTLLAGDKSLSNVIAHEISHSWTGNLVTNKTWDHFWLNEGHTVY...
3FTW_2_k12
1
-8.8
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176
P0DTC1
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CC(=O)O
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4AYA_1_k12
0
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33032
Q5RFJ2
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7UJ5_1_k12
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8200
Q93NG6
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OCCOCCOCCOCCO
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8QD6_2_k12
0
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P0DOX7
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5YRO_1_k12
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174
P54635
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5F4J_1_k12
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s611
O30124
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1YC2_6_k12
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