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
s26
Q5S3I3
[CH1][Branch1][#C][NH0][Branch1][C][H][CH2][CH2][NH0][CH2][CH2][OH0][CH2][CH2][Ring1][=Branch1][NH0][Branch1][C][H][CH0][=CH1][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][CH1][=CH0][Ring1][S][NH0][Ring2][Ring1][=C][H]
NC1NC(=O)c2cc3c(cc2N1)NC(NCCN1CCOCC1)N3
RdPaRlFwSdFwSdIwAdAfRfEfGqKqAfRtTwGtTwIiEdMaKpRlGgViIaRtTwPlAaFeMaPqVeGcTaAqAlThVsKpAlLdKqPlEvTlVlRvAvTlGpAhDqIeIhLeGyNeTlYvHrLvMcLvRpPpGrAlEqRvIcAlKvLvGpGaLsHcSnFvMrGvWpDrRgPaIyLeTyDdSqGcGqYaQcVvMpSvLvSvLcTwKdQqSdElEqGfViTwFhKdSvRiHdMtLgSgPqElRvSsIlEvIsQcHvLsLnGvShDqIeVyMeAgFrDaEhCqTdPaYpPpAdTdPqSvRvAqAlSvSrMlEvRsSrMl...
RPRFSFSIAAREGKARTGTIEMKRGVIRTPAFMPVGTAATVKALKPETVRATGADIILGNTYHLMLRPGAERIAKLGGLHSFMGWDRPILTDSGGYQVMSLSLTKQSEEGVTFKSRHMLSPERSIEIQHLLGSDIVMAFDECTPYPATPSRAASSMERSMRWAKRSRDAFDSRKEQAENAALFGIQQGSVFENLRQQSADALAEIGFDGYAVGGLAVGEGQDEMFRVLDFSVPMLPDDKPHYLMGTGKPDDIVGAVERGIDMFDCVLPTRSGRNGQAFTWDGPINIRNARFSEDLKPLDSECHCAVCQKWSRAYIHHLIR...
4Q8O_2_k12
1
-9.6
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753
P0DXD6
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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PTTVLLPGAPPERVVDTIGRGTPQVASKVDPTAAVFRPDPTLAALGKRVFFDPALSEPRGMSCASCHDPGRAFAPTLSPAALAGPRVPQGSRPGHFSRRNAPSLLYVRYVPRRHFYQAPAPFGGLFSDGRADTLAEQLRGPLFDPDEMNNASAAALMRKIGRTGLGAALAGRFGPSVRRDPERMVRVLGEAMQAYLQSDEMAPFSSRYDAYVTKRAPLTPQEMRGLALFRNPDKGNCMSCHTLSDTASRPERSLFTDFGYDAIAVPRNRALPANRDPRHFDNGLCDTAAKLRWPEPTQWCAYLRTPGLRNVAIKESFMHN...
6NX0_1_k12
0
-3.4
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174
Q16539
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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GTSKLKYVLQDARFFLIKSNNHENVSLAKAKGVWSTLPVNEKKLNLAFRSARSVILIFSVRESGKFQGFARLSSESHHGGSPIHWVLPAGMSAKMLGGVFKIDWICRRELPFTKSAHLTNPWNEHKPVKIGRDGQEIELECGTQLCLLFPPDESIDLYQVIHKM
6WE9_2_k12
0
-2
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8761
751412
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2A81_1_k12
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55288313
O32823
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4MFE_1_k12
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679
Q498M4
[OH0][=S@@][Branch1][C][CH3][CH3]
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6DAI_1_k12
0
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7LB3_1_k12
0
-2.4
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s470
P9WQD9
[CH3][C@@][Branch1][Branch2][CH1][=CH0][Branch1][C][CH3][CH1][=CH2][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][=Branch1][CH0][=Branch1][C][=OH0][CH3][CH0][=Branch1][C][=OH0][SH0][Ring1][S]
C=CC(C)=C[C@@]1(C)SC(=O)C(C(C)=O)=C1O
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SQPSTANGGFPSVVVTAVTATTSISPDIESTWKGLLAGESGIHALEDEFVTKWDLAVKIGGHLKDPVDSHMGRLDMRRMSYVQRMGKLLGGQLWESAGSPEVDPDRFAVVVGTGLGGAERIVESYDLMNAGGPRKVSPLAVQMIMPNGAAAVIGLQLGARAGVMTPVSACSSGSEAIAHAWRQIVMGDADVAVCGGVEGPIEALPIAAFSMMRAMSTRNDEPERASRPFDKDRDGFVFGEAGALMLIETEEHAKARGAKPLARLLGAGITSDAFHMVAPAADGVRAGRAMTRSLELAGLSPADIDHVNAHGTATPIGDAA...
4C6V_1_k12
1
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284
P0DTC1
[CH1][=Branch1][C][=OH0][OH0][H]
O=CO
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7SE6_1_k12
0
-1.8
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s197
Q9L4P2
[C@@H1][Branch1][N][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][OH0][C@@H1][Branch2][Ring1][#Branch2][NH0][CH0][=CH0][Branch1][=C][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH2][NH0][Ring1][Branch2][H][NH0][Branch1][C][H][CH2][Ring1][=N][C@H1][Branch1][Ring1][OH0][H][C@@H1][Ring2][Ring1][O][OH0][H]
O=C1NCNC2=C1NCN2[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
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1IWE_2_k12
1
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174
O95696
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5PTU_1_k12
0
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5288834
P29717
[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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5ERS_1_k12
0
-2.8
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s195
Q1JUP4
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Cc1cccc2c(C3=CNNC3)c(C(=O)O)[nH]c12
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7LMW_1_k12
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162884050
Q8DIQ1
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7YQ7_10_k12
1
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176
P47811
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1ZV9_3_k12
0
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s939
Q8CM25
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8SG0_2_k12
1
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174
P30376
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7RBQ_2_k12
0
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174
Q8CPI3
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5TGD_2_k12
0
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54294271
P0DOX5
[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
LdGaPlAlVlIlAlSlIlAlYlMlDaPlGlNlFlAlTlNlIqEqGcGcAqRaYpGnYlSqLqLlWlVlIlLvAvAlNlLvMlAqMlVlIlQlNlLlSqAlNlLlGlIlAqSqGlRdNfLlPlEqLvIcRqEvRpWpPdRlPvLvVlWvFvYlWlIvQlAvEvLlVlAlMlAlTsDlLlAlElFlLqGlAlAlLvAlIcQcLlLvTpGvLdPaMsFlWvGsAsVvVvTsGlVvVvTlFvWvLvLvNvLdQdKpRvGgTvRvPvLlEvLvAvVlGvAvFlVqLvMvIvGlVvAlYlLlVvQlVlVvLvAlRpPfDdLvAvAs...
LGPAVIASIAYMDPGNFATNIEGGARYGYSLLWVILAANLMAMVIQNLSANLGIASGRNLPELIRERWPRPLVWFYWIQAELVAMATDLAEFLGAALAIQLLTGLPMFWGAVVTGVVTFWLLNLQKRGTRPLELAVGAFVLMIGVAYLVQVVLARPDLAAVGAGFVPRLQGPGSAYLAVGIIGATVMPHVIYLHSALTQGRIQTDTTEEKRRLVRLNRVDVIAAMGLAGLINMSMLAVAAATFHGKNVENAGDLTTAYQTLTPLLGPAASVLFAVALLASGLSSSAVGTMAGDVIMQGFMGFHIPLWLRRLITMLPAFIV...
8E60_1_k12
0
-4.2
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174
P11838
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGA...
5DR3_1_k12
0
-2.8
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174
P29474
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
SdDlLlTvFlClEvIvIlLlMvEcMlEcSpHdDpAlAqWvPvFaLaEdPwVdNdPcRvLvVdSpGcYlRvRvIfIqKvNdPtMaDgFsSvTvMlRvHvRcLsSvRvGvGvYdTpSgSnEvEvFsAvAvDrAvLvLsVnFlDvNsCqQvTrFpNdEdDcDpSdEsVnGnKvAsGsHvIvMsRvRvFsFsEvSvRsWvEvEvFvYd
SDLTFCEIILMEMESHDAAWPFLEPVNPRLVSGYRRIIKNPMDFSTMRHRLSRGGYTSSEEFAADALLVFDNCQTFNEDDSEVGKAGHIMRRFFESRWEEFY
7QZ4_1_k12
0
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29435
O06994
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OC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O
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5WCZ_2_k12
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P0DTC1
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6Z6I_2_k12
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s388
Q2QLG5
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3IEU_1_k12
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s299
P00327
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7UCA_2_k12
1
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8117
P00918
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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7VWM_3_k12
0
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s519
Q4VSI4
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C[C@H](Cc1ccccc1)C(=O)N1CCC(O)(CN2CNc3ccccc3C2=O)CC1
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KHTGYVGLKNQGATCYMNSLLQTLFFTNQLRKAVYMMPTEGDDSSKSVPLALQRVFYELQHSDKPVGTKKLTKSFGWETLDSFMQHDVQELCRVLLDNVENKMKGTCVEGTIPKLFRGKMVSYIQCKEVDYRSDRREDYYDIQLSIKGKKNIFESFVDYVAVEQLDGDNKYDAGEHGLQEAEKGVKFLTLPPVLHLQLMRFMTDQNIKINDRFEFPEQLPLDEFLQKTDPKDPANYILHAVLVHSGDGGHYVVYLNPKGDGKWCKFDDDVVSRCTKEEAIEHNYGGHCTNAYMLVYIRESKLSEVLQAVTDHDIPQQLVE...
9FIO_1_k12
1
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s17
Q60182
[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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HHHVKLSVVEQAPVVEGLTPAHSLQHSIELARLADRLGYERFWVAEHHAEIFNAVPAPEILIARIAAETSGIRVGSGGVLLSLYSPLKVAEVFRTLHALYPDRIDLGIGRANRVKLPVFAALRDDSSDDLWRRLEQLRAYLDPDSGLPFTVSPRMPGGPALWLLGASVSSAEAAARLGLPYAYAHFITPQFTREAMDTYRAAFVPGPDTPSPRPILSVVVCCAETDAEAQRVYATHRLFHRRMSQGDVRLLPPADLAVAEMDKPGPDPLAEESFEWPRYVVGSPDRVRDQLTKMADATGAEELGVVSMIHDQRDRLRSYR...
4US5_3_k12
2
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8117
Q57160
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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6QYI_1_k12
0
-2.6
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8200
P26718
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8EA9_4_k12
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10255
P23819
[NH0][Branch1][C][H][C@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][C@@H1][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][C@@H1][Branch1][=Branch1][CH0][=Branch1][C][=CH2][CH3][CH2][Ring2][Ring1][C]
C=C(C)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
NdSeIaQeIeGeGeLeFdPeRpGpAdDqQlElYvSlAlFlRvVvGlMqVvQvFlSdTdSpEvFyRhLyTdPyHdIyDdNyLdEhVqAlNdSqFvArVvTlNvArFvCqSvQsFlSqRvGpVhYqAaIyFeGyFeYhDkKpKnSnVvNvTvIvTlSvFlCcGqTqLqHlVhSaFyIeTaPlSaFdPdTdDdGdTlHrPaFrVyIfQyMlRdPaDdLcKlGlAlLvLvSlLvIcEvYvYvQvWaDaKeFaAeYeLeYeDeSpDgRrGhLcSvTsLvQvAsVvLvDvSvAcAvEvKvKvWgQhVyThAyIyNyVpGyNdIdNp...
NSIQIGGLFPRGADQEYSAFRVGMVQFSTSEFRLTPHIDNLEVANSFAVTNAFCSQFSRGVYAIFGFYDKKSVNTITSFCGTLHVSFITPSFPTDGTHPFVIQMRPDLKGALLSLIEYYQWDKFAYLYDSDRGLSTLQAVLDSAAEKKWQVTAINVGNINNDKKDETYRSLFQDLELKKERRVILDCERDKVNDIVDQVITIGKHVKGYHYIIANLGFTDGDLLKIQFGGAEVSGFQIVDYDDSLVSKFIERWSTLEEKEYPGAHTATIKYTSALTYDAVQVMTEAFRNLRKQRIEISRRGNAGDCLANPAVPWGQGVEI...
4U1X_2_k12
1
-7.5
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174
P29274
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
MdEdDvElIlRlKvAvAlEvIqLlAlKpSfKqHeAeVeVeFeTeGeAcGqIqSfAvEvSqGfIqPfTdFcRdGdEpDsGvLvWpRaKdYdDdPqEqEqVcAqSaIvSvGnFcKvRvNcPvRvAvFvWvEvFrSvMlEhMgKhDpKdLnFhAgEePaNfPqAlHlYlAlIqAqEvLsEvRvMvGsIrVyKdAaVyIeTyQcNdIqDdMcLrHnQvRrAsGrSrRdRhVyLlEhLfHfGhShMqDqKkLwDaCqLvDpCpHgEdTiYdDgWnSvEvFcVvEvDvFvNvKvGpEhIaPdRaCdRpKpCpGgShYnYrVtKgPr...
MEDEIRKAAEILAKSKHAVVFTGAGISAESGIPTFRGEDGLWRKYDPEEVASISGFKRNPRAFWEFSMEMKDKLFAEPNPAHYAIAELERMGIVKAVITQNIDMLHQRAGSRRVLELHGSMDKLDCLDCHETYDWSEFVEDFNKGEIPRCRKCGSYYVKPRVVLFGEPLPQRTLFEAIEEAKHCDAFMVVGSSLVVYPAAELPYIAKKAGAKMIIVNAEPTMADPIFDVKIIGKAGEVLPKIVEEVKRLRSE
1S7G_2_k12
0
-2.5
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s659
A5K3U9
[C@@H1][Branch2][Ring1][Branch2][CH0][Branch2][Ring1][Ring1][NH0][Branch1][C][H][CH2][CH2][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][CH3][CH1][=CH1][Ring1][Branch2][=OH0][NH0][Branch2][Ring1][#Branch2][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH2][CH0][=CH0][CH0][=Branch1][=Branch1][=CH1][CH1][=CH1][Ring1][=Branch1...
COc1ccc(CCNC(=O)[C@H]2CCCN2C(=O)NCc2cccc3ccccc23)cc1
IdIaDpGwAaPfCpAdRwGlSpHcPqWqQkVkAfLwLaSpGvNqQhLtHaCeGiGwVgLaVqNfEqRwWkViLkTfAfAqHvCsKdMdNqEkYtTwVmHwLgGqSgDqTfLrGpDpRpRpAiQdRtIfKiAfSrKdSkFdRaHdPvGvYaSdTpQvTaHrVpNrDgLmMmLmVtKtLtNpSgQtAdRdLdSdSsMnVhKdKhVaRaLaPdSpRdCaEdPdPfGfTfTkCwTkVwSkGfWqGfTaThTaSpPpDdVgTdFgPdSrDgLiMtCmVdDiVwKtLwIaSdPqQvDrCqTvKpVhNvSfMkLiCwAtGhIdPaDq...
IIDGAPCARGSHPWQVALLSGNQLHCGGVLVNERWVLTAAHCKMNEYTVHLGSDTLGDRRAQRIKASKSFRHPGYSTQTHVNDLMLVKLNSQARLSSMVKKVRLPSRCEPPGTTCTVSGWGTTTSPDVTFPSDLMCVDVKLISPQDCTKVNSMLCAGIPDSKKNACNGDSGGPLVCRGTLQGLVSWGTFPCGQPNDPGVYTQVCKFTKWINDTMKKHR
5FAH_2_k12
1
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s633
P16094
[CH0][Branch1][O][C@H1][NH0][Branch1][C][H][CH1][=CH1][SH0][Ring1][=Branch1][=CH1][NH0][Branch1][C][H][CH1][CH0][Ring1][N][=CH0][Branch2][Ring1][Ring1][NH0][CH2][CH2][CH2][C@@][Branch1][=Branch2][CH2][CH2][CH2][CH2][NH0][Ring1][=Branch1][H][CH2][Ring1][N][CH1][=CH1][NH0][Ring2][Ring1][C][H]
C1=CC(N2CCC[C@@]3(CCCCN3)C2)=C2C([C@H]3NC=CS3)=CNC2N1
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GGSSAKVRLKKLEQLLLDGPWRNESALSVETLLDVLVCLYTECSHSALRRDKYVAEFLEWAKPFTQLVKEMQLHREDFEIIKVIGRGAFGEVAVVKMKNTERIYAMKILNKWEMLKRAETACFREERDVLVNGDCQWITALHYAFQDENHLYLVMDYYVGGDLLTLLSKFEDKLPEDMARFYIGEMVLAIDSIHQLHYVHRDIKPDNVLLDVNGHIRLADFGSCLKMNDDGTVQSSVAVGTPDYISPEILQAMEDGKYGPECDWWSLGVCMYEMLYGETPFYAESLVETYGKIMNHEERFQFPSHVTDVSEEAKDLIQRL...
5OTE_1_k12
1
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867
P34266
[CH2][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH0][=Branch1][C][=OH0][OH0][H]
O=C(O)CC(=O)O
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6NLW_4_k12
0
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7852
O67625
[NH0][Branch1][C][H][Branch1][C][H][CH2][CH2][CH3]
CCCN
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RVLKSTEMSIGGSGENVLSVHPVLDDNSCLFHAIAYGIFKQDSVRDLREMVSKEVLNNPVKFNDAILDKPNKDYAQWILKMESWGGAIEIGIISDALAVAIYVVDIDAVKIEKFNEDKFDNYILILFNGIHYDSLTMNEFKTVFNKNQPESDDVLTAALQLASNLKQTGYSFNTHMQIFVKTLTGKTITLEVEPSDTIENVKAKIQDKEGIPPDQQRLIFAGKQLEDGRTLSDYNIQKESTLHLVLRLRG
3C0R_1_k12
0
-2.4
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8172
P69936
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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2OH3_1_k12
0
-3.1
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24139
Q8A8Y4
[C@H1][Branch1][Ring1][OH0][H][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][Ring2]
CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O
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IIPWEERPAGCKDVLWRSVANPIIPRDLLPTSNSIFNSAVVPFGDGFAGVFRCDDTSRRMRLHVGFSKDAINWNIKEEPLKFQCDDEEIGTWVYGYDPRVCFIEDRYYVTWCNGYHGPTIGVAYTFDFETFHQLENAFIPFNRNGVLFPRKINGRFAMLSRPSDNGHTPFGDIFYSESPDMEFWGRHRHVMSPAAFEVSAWQCTKIGAGPIPVETPEGWLLIYHGVLHSCNGYVYSFGSALLDLDEPWKVKFRSGPYLLAPREPYECMGDVPNVCFPCAALHDNETGRIAIYYGCADTVTGLAFGYIPEIIEFTKRTSII...
4UDK_1_k12
2
-6.4
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311
Q9PPB4
[C@@][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][OH0][H]
O=C(O)CC(O)(CC(=O)O)C(=O)O
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AMVVTLDGEILQPGMPLLHADDLAAVRGDGVFETLLVRDGRACLVEAHLQRLTQSARLMDLPEPDLPRWRRAVEVATQRWVASTADEGALRLIYSRGREGGSAPTAYVMVSPVPARVIGARRDGVSAITLDRGLPADGGDAMPWLIASAKTLSYAVNMAVLRHAARQGAGDVIFVSTDGYVLEGPRSTVVIATDPCLLTPPPWYPILRGTTQQALFEVARAKGYDCDYRALRVADLFDSQGIWLVSSMTLAARVHTLDGRRLPRTPIAEVFAELVDAAIVSDRAMVVTLDGEILQPGMPLLHADDLAAVRGDGVFETLLV...
6Q1R_1_k12
0
-3.5
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32838
P49587
[CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=Branch1][=Branch1][=N+1][Branch1][C][H][H][NH0][Branch1][C][H][H]
NC(N)=[NH2+]
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7Q3W_2_k12
0
-2.1
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11820
Q9Y2J2
[CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][CH1][=CH1][CH0][=Branch1][C][=OH0][NH0][Ring1][O][CH3]
Cn1c(=O)ccc2ccccc21
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SMQEEDTFRELRIFLRNVTHRLAIDKRFRVFTKPVDPDEVPDYVTVIKQPMDLSSVISKIDLHKYLTVKDYLRDIDLICSNALEYNPDRDPGDRLIRHRACALRDTAYAIIKEELDEDFEQLCEEIQESR
4QST_2_k12
2
-6.2
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6420200
P05656
[C@H1][Branch1][Ring1][OH0][CH3][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]
CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
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SDSLSFSFINFDQDERNVIAQGDARISGNNILQLTRTDSDGTPVRSTVGRILYSAQVRLWEKSTNRVANFQSQFSFFLESPLSNPADGIAFFIAPPDTAIPSGSAGGLLGLFSPKTAQNESANQVLAVEFDTFYAQNSNTWDPNYPHIGIDVNSIKSAKTVRWERREGVTLNVLVTYNPSTKTLDVVATYPDGQRYQISVVVDVTTVLPEWVRVGFSAASGEQFQTHNLESWSFTSTLLY
5EYX_2_k12
2
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679
Q99MI1
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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2OF0_2_k12
0
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8178
P21836
[CH2][Branch1][#Branch1][CH2][OH0][CH2][CH2][OH0][CH3][OH0][CH2][CH2][OH0][H]
COCCOCCOCCO
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7QYN_3_k12
0
-2.5
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176
Q08DD1
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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15720951
P00383
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][CH2][OH0][CH3]
COCC[C@H](O)CO
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6NXZ_2_k12
0
-2.5
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444205
P07630
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7BM4_2_k12
0
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8134
Q6P9V9
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][CH3]
COCCOCCO
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3F29_2_k12
0
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s74
Q8NLB6
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NLQDARIIIAGGGIGGAANALALAQKGANVTLFERASEFGEVGAGLQVGPHGARILDSWGVLDDVLSRAFLPKNIVFRDAITAEVLTKIDLGSEFRGRYGGPFFVTHRSDLHATLVDAARAAGAELHTGVTVTDVITEGDKAIVSTDDGRTHEADIALGMDGLKSRLREKISGDEPVSSGYAAYRGTTPYRDVELDEDIEDVVGYIGPRCHFIQYPLRGGEMLNQVAVFESPGFKNGIENWGGPEELEQAYAHCHENVRRGIDYLWKDRWWPMYDREPIENWVDGRMILLGDAAHPPLQYLASGAVMAIEDAKCLADYAA...
4BK3_2_k12
1
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s108
Q928B5
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VKPGEKFDVIIVGLGPAAYGAALYSARYMLKTLVIGETPGGQLTEAGIVDDYLGLIEIQASDMIKVFNKHIEKYEVPVLLDIVEKIENREFVVKTKRKGEFKADSVILGIGVKRRKLGVPGEQEFAGRGISYCSVADAPLFKNRVVAVIGGGDSALEGAEILSSYSTKVYLIHRRDTFKAQPIYVETVKKKPNVEFVLNSVVKEIKGDKVVKQVVVENLKTGEIKELNVNGVFIEIGFDPPTDFAKSNGIETDTNGYIKVDEWMRTSVPGVFAAGDCTSAWLGFRQVITAVAQGAVAATSAYRYVTEKVKPGEKFDVIIV...
3F8D_1_k12
1
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444205
Q63273
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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8ORX_1_k12
0
-3.8
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54294271
P0C0Y9
[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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EYQNIFTQVQVRGPADLGMTEDVNLANRSGVGPFSTLLGWFGNAQLGPIYLGSLGVLSLFSGLMWFFTIGIWFWYQAGWNPAVFLRDLFFFSLEPPAPEYGLSFAAPLKEGGLWLIASFFMFVAVWSWWGRTYLRAQALGMGKHTAWAFLSAIWLWMVLGFIRPILMGSWSEAVPYGIFSHLDWTNNFSLVHGNLHYNPFHGLSIAFLYGSALLFAMHGATILAVSRFGGERELEQIADRGTAAERAALFWRWTMGFNATMEGIHRWAIWMAVLVTLTGGIGILLSGTVVDNWYVWGQNH
7Q7G_3_k12
2
-6.5
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65082
O58456
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CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C
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MVSPPPPIADEPLTVNTGIYLIECYSLDDKAETFKVNAFLSLSWKDRRLAFDPVRSGVRVKTYEPEAIWIPEIRFVNVENARDADVVDISVSPDGTVQYLERFSARVLSPLDFRRYPFDSQTLHIYLIVRSVDTRNIVLAVDLEKVGKNDDVFLTGWDIESFTAVVKPANFALEDRLESKLDYQLRISRQYGYFVIQTYLPCIMTVILSQVSFWLNRESVPARTVFVVTTVLTMTTLSISARNSLPKVAYATAMDWFIAVCYAFVFSALIEFATVNYFTKSQPARAAKIDRLSRIAFPLLFGIFNLVYWATYLMVSPPPP...
5OSA_3_k12
1
-8.8
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679
P11838
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGA...
5DR0_3_k12
0
-2.3
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s128
P16442
[CH1][Branch1][=Branch1][NH0][Branch1][C][CH3][H][NH0][Branch1][C][H][CH1][=CH0][CH1][=CH0][Branch2][Ring1][Branch2][CH0][=CH1][CH1][=CH0][Branch1][=N][CH1][NH0][Branch1][C][H][CH1][=CH1][CH1][=CH0][Ring1][#Branch1][FH0][CH1][=CH0][Ring1][=C][ClH0][CH0][=Branch1][C][=OH0][NH0][Branch1][P][CH2][C@H1][OH0][CH2][C@H1][Bra...
CNC1N=c2c(cc(-c3ccc(C4NC=CC=C4F)cc3Cl)c(=O)n2C[C@H]2OC[C@H](N)CO2)=CN1
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ARIGYYEIDRTIGKGNFAVVKRATHLVTKAKVAIKIIDKTQLDEENLKKIFREVQIMKMLSHPHIIRLYQVMETERMIYLVTEYASGGEIFDHLVAHGRMAEKEARRKFKQIVTAVYFCHSRNIVHRDLKAENLLLDANLNIKIADFGFSNLFTPGQLLKTWCGSPPYAAPELFEGKEYDGPKVDIWSLGVVLYVLVCGALPFDGSTLQNLRARVLSGKFRIPFFMSTECEHLIRHMLVLDPNKRLSMEQICKHKWMKLGDADPNFDRLIAESQQDPLNEDVLLAMEDMGLDKEQTLQSLRSDAYDHYSAIYSLLCD
8R4U_1_k12
1
-11.1
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753
P30405
[CH2][Branch1][=Branch2][CH1][Branch1][Ring1][OH0][H][CH2][OH0][H][OH0][H]
OCC(O)CO
TdQdTdTdGdTdSdQaTfIdEkVdGdLkWdGfGwPpGdGaNaAkWdDwDqGgSfYaTdGaIfRfEkIwNkLwSwHeGdDqAaItGfAwFiSwVtIfYaDdLhNpGhQrPtFhTtGtPdTtHrPrGaNaEdPpSpFtKhTmVdKmIdTgLdDpFpPpNvEkFaLfVqSkVkSkGfYaTwGaVdLdAvRvLvApTpGrKtDtVaIgRqSwLiTkFtKqTiNpKvKgTiYdGdPrYgGgKdErEdGhThPmFdSmLdPgIhEdNdGwLhIfVgGiFkKiGaRgSgGhFnVgVtDrAiIiGmFtHtLtSdLd
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1XXR_3_k12
0
-3.3
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1701
Q60187
[CH0][Branch1][=Branch2][S@@][=Branch1][C][=OH0][=Branch1][C][=OH0][FH0][=CH1][CH1][=CH0][Branch1][Branch2][CH2][CH2][NH0][Branch1][C][H][H][CH1][=CH1][Ring1][#C]
NCCc1ccc(S(=O)(=O)F)cc1
IdAdGaPaLkIfFkVfEfKcTpEdPdVdGdYfNqEfIwVeNwIeKqMfGlDvGrTdVtRwRiGfQgVfLlDdSdSdApDtImVtViVtQgVtFpEcGvVvIhFhTyGtEyTgLlKwLaPqAaSdVqDvLlLqGlRfIeLaSaGlSsGqEhPgRpDpGpGdPdRrIrVhPhDpQdLtLdDrIlNlGcAgAnMdNdPfYaAdRpLdPdPfKfDaFfIkQaTqGlIaSqTlIcDcGqTaNaTtLdVtRfGqQaKeLaPeIaFeSaAaSpGpLaPvHvAvElIsAlLlQsIsAlRlQfAiSdVrPpGpSaEpSaAaFeAaVeVe...
IAGPLIFVEKTEPVGYNEIVNIKMGDGTVRRGQVLDSSADIVVVQVFEGVIFTGETLKLPASVDLLGRILSGSGEPRDGGPRIVPDQLLDINGAAMNPYARLPPKDFIQTGISTIDGTNTLVRGQKLPIFSASGLPHAEIALQIARQASVPGSESAFAVVFAAMGITNEEAQYFMSDFEKTGALERAVVFLNLADDPAVERIVTPRMALTAAEYLAYEHGMHVLVILTDITNYAEALRQMGYPGYMYTDLATLYERAGIVKGAKGSVTQIPILSMPGDDITHPIPDLSGYITEGQIVVARELHRKGIYPPINVLPSLSRL...
3TIV_5_k12
0
-4.2
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526558
Q05097
[OH0][Branch1][=C][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH3]
COCCOCCOCCOCCOCCOCCOCCOCCO
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4CPB_3_k12
0
-3.8
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8200
P00588
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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VENIQVAEITPSTRIVYRGVSPAEFIYLEGNKFSRAQSPTQGNDDPQWKALYTGSDANVSSRNITDNPGGVVKIEYPSDWKVLEITSTTPSQKWHNDMGEAWPVWRAVKKWAASNQVDLPDVTASNIDDYLLLDELGKKKIILKKPIGEDDVSSHEFIIPWKMAETVAQNKIDSTSDPAAKFFTPDDLDSTTKQPKDQAAVRRILKKWDAYSCKGASLCGINVAAYKADIEKLIKDVYEDPNFSDLKNRTGGPQKDKDTLKGYYERLKPKVETLRPLKAGVSSAVGAAGAISWAIGVADAFTSENVSSFDKAAAVTAIVP...
7RI3_2_k12
0
-4.6
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s251
P15121
[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...
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5HA7_1_k12
1
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s202
Q6YMS4
[ClH0][CH0][=CH0][Branch2][Ring1][#Branch1][CH0][=CH0][Branch1][Ring1][OH0][CH3][NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][CH3][CH3][CH1][=CH1][Ring1][N][CH1][=CH0][CH0][=Branch1][Branch1][=CH1][Ring2][Ring1][C][NH0][Branch1][C][H][CH1][=CH0][Ring1][#Branch1][CH0][=Branch1][C][=OH0][OH0][C@@H1][OH0][...
COC1=C(c2cc3c(C(=O)O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)c[nH]c3cc2Cl)C=CC(N(C)C)N1
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GRVKIGHYILGDTLGVGTFGKVKVGKHELTGHKVAVKILNRQKIRSLDVVGKIRREIQNLKLFRHPHIIKLYQVISTPSDIFMVMEYVSGGELFDYICKNGRLDEKESRRLFQQILSGVDYCHRHMVVHRDLKPENVLLDAHMNAKIADFGLSNMMSDGEFLRTSCGSPNYAAPEVISGRLYAGPEVDIWSSGVILYALLCGTLPFDDDHVPTLFKKICDGIFYTPQYLNPSVISLLKHMLQVDPMKRATIKDIREHEWFKQDLPKYLFPEKWHLGIRSQSRPNDIMAEVCRAIKQLDYEWKVVNPYYLRVRRKNPVTST...
6E4U_4_k12
1
-9.5
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44631843
P16893
[NH0][Branch2][Ring2][Branch2][CH0][=Branch1][C][=OH0][C@H1][Branch2][Ring1][=Branch1][CH2][CH0][=CH1][CH1][=CH0][Branch1][O][OH0][P@@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][CH1][=CH1][Ring1][N][CH2][CH0][Branch1][=Branch1][NH0][Branch1][C][CH3][H][=OH0][Branch1][C][H][C@H1][Branch2][Ring1][S][CH0][Branch2][Ring1...
CNC(=O)C[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(N)=O
KdPdHdPlWaFeFpGeKaIdPeRpAvKvAqElEvMvLqSlKpQfRdHdDwGqAaFwLhIkRyEqSdEpSvAdPgGpDwFiSkLiSwVtKdFdGdNnDgViQdHiFfKtVfLdRaDdGpAvGgKwYtFdLgWpVpVdKtFdNpSdLpNvEvLrVlDvYvHqRqSpTaSpVsSdRpNvQdQrIgFgLhRdDhItEdQdVdPd
KPHPWFFGKIPRAKAEEMLSKQRHDGAFLIRESESAPGDFSLSVKFGNDVQHFKVLRDGAGKYFLWVVKFNSLNELVDYHRSTSVSRNQQIFLRDIEQVP
3KFJ_1_k12
1
-7.7
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[0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,1,1,1,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0]
679
P0DTC1
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
SdGaFdRdKfMdAaFaPdScGvKlVqElGlCqMkVkQwVkTaCaGpTpTdTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVnIlCdTdSlEvDcMlLaNpPhNpYsEvDvLsLpIvRpKdSdNqHvNrFiLwViQgAdGpNnVdQtLwRrVfIdGdHwSdMaQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsThPfKaYeKdFfVdRaIdQdPaGlQaTkFwSkVwLqAfCdYaNnGrShPgSdGdViYgQmCwAgMqRfPpNlFrTwIiKqGdSdFhLdNpGrSrCfGqStVwGiFwNdIcDdYaDsCyViShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQSGFRKMAFPSGKVE...
7GRO_1_k12
0
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P9WIL5
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P01857
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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6JMK_2_k12
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679
Q9Y251
[OH0][=S@@][Branch1][C][CH3][CH3]
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4PG6_4_k12
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679
O87170
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
SdGaFdRdKqMdAaFpPdScGvKlVqElGlCqMwVkQwVkTaCaGdThTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVnIlCdTdSvEvDcMqLqNpPhNpYsEvDvLsLcIvRvKdSdNqHvNrFiLwViQgArGpNhVdQtLwRrVfIdGdHwSdMdQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsThPfKaYeKaFfVdRaIdQdPaGlQaTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQiCwAgMqRfPnNlFrTwIiKqGdSdFhLdNpGrSrCfGqStVwGtFwNdIdDdYpDgCyViShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
7GD4_1_k12
0
-1.7
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679
Q88Q83
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
DdLqTvAvFlRlEvHlFlAvKvAwKqHaIeAeIeIeTeGeAcGlVqSvAvEvSlGvVqPdTdFcRpGpPhGpGvFdWfRlKpWdQdAlQvDcLaAfTdPpEvAnFcSvRvDcPvSlLlVnWlElFqYlHlYvRrRlEvVvMvRvSrKgMaPhNfPqAlHlLqAlIlAqEvClEqAvRvLsGvQvQvGnRgShVyVeIyIeTyQcNdIaDdEcLrHnHvRrAsGrShKdHrVyYhEhIqHfGhShLsFqKwTkRaCfMpSpCpGgEdViKdAgNhHsKdSvPvIlCfPpAlLsDvGvKgGsAdPrDhPnNpTdKdErAsRs...
DLTAFREHFAKAKHIAIITGAGVSAESGVPTFRGPGGFWRKWQAQDLATPEAFSRDPSLVWEFYHYRREVMRSKMPNPAHLAIAECEARLGQQGRSVVIITQNIDELHHRAGSKHVYEIHGSLFKTRCMSCGEVKANHKSPICPALDGKGAPDPNTKEARIPVELLPRCERKSCNGLLRPHVVWFGETLDSDILTAVERELEKCDLCLVVGTSSIVYPAAMFAPQVASRGVPVAEFNMECTPATQRFKYHFEGPCGSTLPPALESSDLTAFREHFAKAKHIAIITGAGVSAESGVPTFRGPGGFWRKWQAQDLATPEAFS...
6FLG_2_k12
0
-1.8
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174
P0DTC2
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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SMSKNNIFNKYPTIIHGEARGENDEFVVHTRYPRFLARKSFDDNFTGEMPAKPVNGELGQIGEPRRLAYDSRLGLWLSDFIMLDNNKPKNMEDWLGQLKAACDRIAADDLMLNEDAADLEGMSKNNIFNKYPTIIHGEARGENDEFVVHTRYPRFLARKSFDDNFTGEMPAKPVNGELGQIGEPRRLAYDSRLGLWLSDFIMLDNNKPKNMEDWLGQLKAACDRIAADDLMLNEDEEENPIRLIDLGVRVFERAEVPKTGDSLAMARRLARSVRRLTRRR
6JDX_1_k12
0
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121233275
P31101
[CH3][N@+1][Branch1][C][CH3][Branch1][=N][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][CH2][CH2][CH2][S@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H]
CCCCCCCCCCCC[N+](C)(C)CCCS(O)(O)O
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6EMH_6_k12
2
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753
Q16658
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4GOV_1_k12
0
-4.4
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753
Q9U615
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4LG4_1_k12
0
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8117
P0C6F2
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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4O5N_4_k12
0
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90655273
Q6P9V9
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OS(O)(O)CCN1CCOCC1
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6N47_1_k12
2
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14257
P02945
[CH2][Branch1][=Branch1][CH2][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCC
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ITGRPEWIWLALGTALMGLGTLYFLVKGMGVSDPDAKKFYAITTLVPAIAFTMYLSMLLGYGLTMVPFGGEQNPIYWARYADWLFTTPLLLLDLALLVDADQGTILALVGADGIMIGTGLVGALTKVYSYRFVWWAISTAAMLYILYVLFFGFTSKAESMRPEVASTFKVLRNVTVVLWSAYPVVWLIGSEGAGIVPLNIETLLFMVLDVSAKVGFGLILLRSRAIFGEAE
5B6Z_2_k12
0
-3.5
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176
P03369
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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5QGY_2_k12
0
-2.7
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14257
P97438
[CH2][Branch1][=Branch1][CH2][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCC
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SDSAINVMKWKTVSTIFLVVVLYLIIGATVFKALEQPQEISQRTTIVIQREKFLRAHPCVSDQELDELIQQIVAAINAGSHWDLGSSFFFAGTVITTIGFGNISPRTEGGKIFCIIYALLGIPLFGFLLAGVGDQLGTIFGKGIAKVEDTFIKWNVSQTKIRIISTIIFILFGCVLFVALPAVIFKHIEGWSALDAIYFVVITLTTIGFGDYVAGGSDIEYLDFYKPVVWFWILVGLAYFAAVLSMIGDWLRVIAKKTKEAVGEFRAHAAEWTANVSDSAINVMKWKTVSTIFLVVVLYLIIGATVFKALEQPQEISQRT...
6W8C_7_k12
0
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8012
P19498
[CH2][Branch1][Ring1][SH0][H][CH2][CH2][CH3]
CCCCS
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AKPRIGYIHLSGCTGDAMSLTENYDILAELLTNMVDIVYGQTLVDLWEMPEMDLALVEGSVCLQDEHSLHELKELREKAKLVCAFGSCAATGCFTRYSRGGQQAQPSHESFVPIADLIDVDLALPGCPPSPEIIAKTVVALLNNDMDYLQPMLDLAGYTEACGCDLQTKVVNQGLCIGCGTCAMACQTRALDMTNGRPELNSDRCIKCGICYVQCPRSWWPEEQIKKELGL
4OMF_4_k12
0
-1.8
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s723
O34453
[CH1][Branch1][#Branch1][NH0][Branch1][C][H][OH0][H][Branch1][=N][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH0][=CH1][CH0][Branch1][=Branch2][C@][Branch1][C][FH0][Branch1][C][FH0][FH0][=CH1][CH1][=CH1][Ring1][#Branch2]
ONC(Nc1ccccc1)c1cccc(C(F)(F)F)c1
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YSYTEKKRIRKDFGKRPQVLDVPYLLSIQLDSFQKFIEQDPEGQYGLEAAFRSVFPIQSYSGNSELQYVSYRLGEPVFDVQECQIRGVTYSAPLRVKLRLVIYEREAPEGTVKDIKEQEVYMGEIPLMTDNGTFVINGTERVIVSQLHRSPGVFFDSDKGKTHSSGKVLYNARIIPYRGSWLDFEFDPKDNLFVRIDRRRKLPATIILRALNYTTEQILDLFFEKVIFEIRDNKLQMELVPERLRGETASFDIEANGKVYVEKGRRITARHIRQLEKDDVKLIEVPVEYIAGKVVAKDYIDESTGELICAANMELSLDLL...
4XSX_1_k12
1
-9.1
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525
P53396
[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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6Z2H_1_k12
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s17
P09211
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OCCN1CCN(CCS(O)(O)O)CC1
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1PGT_2_k12
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8172
Q4WF29
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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6GUO_2_k12
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753
Q9M9F1
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7KDB_2_k12
0
-2.6
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s751
C0HLP9
[CH0][Branch2][Ring2][=C][NH0][C@H1][Branch2][Ring2][Ring1][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH2][CH0][=CH1][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH1][Ring1][=N][CH2][CH2][CH2][Ring2][Ring1][#Branch1][=Branch1][C][=OH0][C@H1][Branc...
NC1=CC(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)Cc2ccccc2)=CC(N)N1
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6T0M_1_k12
1
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8058
P02945
[CH2][Branch1][Ring1][CH2][CH3][CH2][CH2][CH3]
CCCCCC
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4HYX_2_k12
0
-3
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753
P06873
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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RPRFSFSIAAREGKARTGTIEMKRGVIRTPAFMPVGATVKALKPETVRATGADIILGNTYHLMLRPGAERIAKLGGLHSFMGWDRPILTDSGYQSEEGVTLSPERSIEIQHLLGSDIVMAFDETPYPATPSRAASSMERSMRWAKRSRDAFDSRKEQAENAALFGIQQGSVFENLRQQSADALAEIGFDGYAVGGLAVGEGQDEMFRVLDFSVPMLPDDKPHYLMGVGKPDDIVGAVERGIDMFDCVLPTRSGRNGQAFTWDGPINIRNARFSEDLKPLDSECHCAVCQKWSRAYIHHLIRAGEILGAMLMTEHNIAFYQ...
4FSA_1_k12
0
-3.5
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176
P42556
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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8R3I_3_k12
0
-2.3
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s745
Q9X6U2
[CH0][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][=N+1][Branch1][=C][CH0][=Branch1][C][=OH0][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][H][CH2][OH0][H]
CC1(C)S[C@H](C(CO)=[NH+]C(=O)Cc2ccccc2)N[C@H]1C(=O)O
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5CED_1_k12
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s543
P0A2K1
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7L03_4_k12
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Q96WX4
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OCC(O)CO
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6F5Z_1_k12
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3094487
O67572
[NH0][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH0][=Branch1][C][=OH0][CH1][Branch1][Ring1][CH2][CH3][SH0][CH0][Ring1][=N][=SH0]
CCC1SC(=S)N(CC(=O)O)C1=O
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MASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF
4JIR_2_k12
2
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146048143
P23819
[CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][NH0][Branch1][S][CH2][C@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][CH0][=Branch1][C][=OH0][OH0][H][CH0][=CH1][NH0][Branch1][C][H][CH1][=CH0][Ring2][Ring1][=Branch1][Ring1][=Branch1]
N[C@@H](Cn1c(=O)[nH]c(=O)c2c[nH]cc21)C(=O)O
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6YK3_2_k12
1
-9.2
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s520
P55245
[NH0][Branch2][Ring1][Ring2][CH0][=Branch1][C][=OH0][C@][Branch1][=Branch2][C@][Branch1][C][FH0][Branch1][C][FH0][FH0][CH2][CH2][Ring1][#Branch1][C@H1][Branch2][Ring1][#Branch1][CH0][Branch2][Ring1][C][NH0][Branch1][C][H][C@][Branch1][#Branch1][CH2][NH0][Branch1][C][H][H][CH2][CH2][Ring1][#Branch1][=OH0][CH2][C@@H1][Br...
C[C@H](Oc1ccc(S(=O)(=O)[C@@H]2C[C@@H](C(=O)NC3(CN)CC3)N(C(=O)C3(C(F)(F)F)CC3)C2)c(Cl)c1)C(F)(F)F
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TLPDTVDWREKGCVTEVKYQGSCGACWAFSAVGALEGQLKLKTGKLISLSAQNLVDCSNEEKYGNKGCGGGYMTEAFQYIIDNGGIEADASYPYKAMDEKCHYNSKNRAATCSRYIQLPFGDEDALKEAVATKGPVSVGIDASHSSFFFYKSGVYDDPSCTGNVNHGVLVVGYGTLDGKDYWLVKNSWGLNFGDQGYIRMARNNKNHCGIASYCSYPEITLPDTVDWREKGCVTEVKYQGSCGACWAFSAVGALEGQLKLKTGKLISLSAQNLVDCSNEEKYGNKGCGGGYMTEAFQYIIDNGGIEADASYPYKAMDEKC...
4BPV_1_k12
1
-9.6
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