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
153966263
P0AEG4
[NH0][Branch1][C][CH3][CH2][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH1][NH0][Ring1][=Branch2][H]
CN1CC(N)=CN1
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8D12_1_k12
0
-3.2
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444205
A2VE56
[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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6J15_2_k12
0
-4.4
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444205
P22557
[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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8COE_1_k12
0
-3.8
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16402
P29016
[CH2][Branch1][Branch2][CH2][CH2][NH0][Branch1][C][H][H][CH2][CH2][CH2][NH0][Branch1][C][H][H]
NCCCCCCN
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4BG1_1_k12
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79718
Q9HZK0
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OCCOCCOCCOCCOCCOCCOCCO
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6MO3_4_k12
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s98
B1WPY4
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CC1=C(O)C(C)NC=C1COP(=O)(O)O
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6YMD_3_k12
2
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Q8WZA1
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5GGO_2_k12
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753
P02910
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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GEIAQAIKEIAKAIKEIAWAIKEIAQAIKG
6G67_2_k12
0
-1.4
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15910631
P11461
[OH0][Branch1][#Branch1][CH2][CH2][OH0][CH2][CH2][CH3][CH2][CH2][OH0][CH2][CH2][OH0][CH3]
CCCOCCOCCOCCOC
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6H7F_2_k12
0
-3.8
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3776
P68512
[CH3][C@@H1][Branch1][C][CH3][OH0][H]
CC(C)O
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4RUQ_1_k12
0
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s848
Q8N6T7
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5ZBC_1_k12
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25210563
P19582
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O=C(O)c1ccccc1Nc1cc(Cl)c(OCCCCCCCOc2c(Cl)cc(Nc3ccccc3C(=O)O)cc2Cl)c(Cl)c1
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3IPE_1_k12
2
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753
Q73WU1
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGA...
5RCB_1_k12
0
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176
P05618
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH1]
CC(=O)O
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DNSYKMDYPEMGLCIIINNKNFHKSTGATSRSGTDVDAANLRETFRNLKYEVRNKNDLTREEIVELMRDVSKEDHSKRSSFVCVLLSHGEEGIIFGTNGPVDLKKITNFFRGDRCRSLTGKPKLFIIQACRGTELDCGIEHKIPVEADFLYAYSTAPGYYSWRNSKDGSWFIQSLCAMLKQYADKLEFMHILTRVNRKVATEFESFSFDATFHAKKQIPCIVSMLTKELYFYDEVD
4QUG_1_k12
0
-2.3
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445184
P02699
[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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TIRSIPWYTYRWLPNEVQLVESGGGLVKAGGSLILSCGVSNFRISAHTMNWVRRVPGGGLEWVASISTSSTYRDYADAVKGRFTVSRDDLEDFVYLQMHKMRVEDTAIYYCARKGSDRLSDNDPFDAWGPGTVVTVSPASTKGPSVFPLAPSGGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEPK
6CXG_1_k12
0
-3.3
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s254
P0DTC1
[ClH0][CH0][=CH1][NH0][Branch1][C][H][CH1][Branch2][Ring1][=Branch2][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH0][Branch1][=Branch2][NH0][CH2][CH2][OH0][CH2][CH2][Ring1][=Branch1][CH1][=CH0][Ring1][N][OH0][CH3][NH0][Branch1][C][H][CH1][Ring2][Ring1][Branch2][NH0][Branch1][C][H][CH0][=CH0][Branch1][#Branch2][CH0][Branch1][...
CNC(=O)c1ccccc1NC1NC(Nc2ccc(N3CCOCC3)cc2OC)NC=C1Cl
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DYEIQRERIELGRCIGEGQFGDVHQGIYMSPENPAMAVAIKTCKNCTSDSVREKFLQEALTMRQFDHPHIVKLIGVITENPVWIIMELCTLGELRSFLQVRKFSLDLASLILYAYQLSTALAYLESKRFVHRDIAARNVLVSATDCVKLGDFGLSRYMLPIKWMAPESINFRRFTSASDVWMFGVCMWEILMHGVKPFQGVKNNDVIGRIENGERLPMPPNCPPTLYSLMTKCWAYDPSRRPRFTELKAQLSTILEEEKLQ
4D58_1_k12
1
-8.7
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753
Q9L9E7
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
TdSaRaLeFeAeLeIePqCaAqLvPdKqQlYqRdTdLfAlGhRaAgLlLlHlYlTvLqAvAqFvDqAvCvSpErFhAlQaTyLeVyVeIySaPlDpDdAdHpFdDdAvRvRsFnApGpLgRgFhAyVyRdRnCqGhGdApSdRsQlAnSsVvMlNsGvLlIvQvLvAvEvFsGvAhTdDqAqDhWkVyLwVyHaDyAsAlRfPsGlIdThPnAvLqIvRvTlLqIcGvAvLaKvDpDpPpVfGgGaIfVeAkLaPqVdAdDdTwLaKfRdVdPdApGpGdDrAdItEpRgTtEdSdRsNpGpLdWiQgAtQhTgPgQtMm...
TSRLFALIPCALPKQYRTLAGRALLHYTLAAFDACSEFAQTLVVISPDDAHFDARRFAGLRFAVRRCGGASRQASVMNGLIQLAEFGATDADWVLVHDAARPGITPALIRTLIGALKDDPVGGIVALPVADTLKRVPAGGDAIERTESRNGLWQAQTPQMFRIGMLRDAIQRAQLEGRDLTDEASAIEWAGHTPRVVQGSLRNFKVTYPEDFDLAEAILA
4ZDQ_3_k12
0
-2.7
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s304
Q47PU3
[NH0][Branch1][C][H][Branch1][=C][CH2][C@@H1][CH2][CH2][NH0][Branch1][Ring1][CH1][=OH0][CH2][CH2][Ring1][Branch2][S@][=Branch1][C][=OH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH0][Branch1][C][ClH0][CH1][=CH1][Ring1][#Branch1]
O=CN1CCC(CNS(=O)(=O)c2ccc(Cl)cc2)CC1
SdPaRdRfTfPpQvSrIhPhYcQvDpLaPdHwLdVaNdApDvGrQwYiLwFgCkRdYkWdKaPaTpGdTqPaKqAaLeIeFeVeSfHeGaAaGqEaHfSdGvRvYcEvEpLlArRvMlLvMsGvLlDrLyLiVyFmAyHtDgHfVdGlHaGfQrSiEhGhEpRhMlVdVdSpDaFlHcVsFrVlRrDvVvLvQvHvVvDvSvMvQcKvDvYvPpGpLhPaVyFeLyLeGaHaSaMcGrGqAlIsArIlLvTnAcAlEvRvPpGpHrFhAqGaMyVeLyIaSlPyLhVqLdAdNqPpEpScAdTdTvFvKnVlLvAvAlKv...
SPRRTPQSIPYQDLPHLVNADGQYLFCRYWKPTGTPKALIFVSHGAGEHSGRYEELARMLMGLDLLVFAHDHVGHGQSEGERMVVSDFHVFVRDVLQHVDSMQKDYPGLPVFLLGHSMGGAIAILTAAERPGHFAGMVLISPLVLANPESATTFKVLAAKVLNLVLPNLSLGPIDSSVLSRNKTEVDIYNSDPLICRAGLKVCFGIQLLNAVSRVERALPKLTVPFLLLQGSADRLCDSKGAYLLMELAKSQDKTLKIYEGAYHVLHKELPEVTNSVFHEINMWVSQRTA
4UUQ_1_k12
2
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s1006
P16086
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CC(C)(C)C1=CC(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)NN1
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7Z4V_1_k12
1
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73412688
O75469
[CH1][Branch1][Ring1][OH0][H][=CH1][SH0][H]
OC=CS
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3NE7_1_k12
0
-2.7
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90655273
Q70I53
[CH2][Branch1][#Branch2][CH2][NH0][CH2][CH2][OH0][CH2][CH2][Ring1][=Branch1][S@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H]
OS(O)(O)CCN1CCOCC1
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LPACPEESPLLVGPMLIEFNMPVDLELVAKQNPNVKMGGRYAPRDCVSPHKVAIIIPFRNRQEHLKYWLYYLHPVLQRQQLDYGIYVINQAGDTIFNRAKLLNVGFQEALKDYDYTCFVFSDVDLIPMNDHNAYRCFSQPRHISVAMDKFGFSLPYVQYFGGVSALSKQQFLTINGFPNNYWGWGGEDDDIFNRLVFRGMSISRPNAVVGTTRHIRHSRDKKNEPNPQRFDRIAHTKETMLSDGLNSLTYQVLDVQRYPLYTQITVDIGTPS
2AH9_3_k12
0
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447053
P01008
[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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4JYW_4_k12
0
-3.1
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174
Q9UBT6
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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SMSVKKPKRDDSKDLALCSMILTEMETHEDAWPFLLPVNLKLVPGYKKVIKKPMDFSTIREKLSSGQYPNLETFALDVRLVFDNCETFNEDDSDIGRAGHNMRKYFEKKWTDTFK
5PD4_1_k12
0
-2.9
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79025
P00720
[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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4RXM_1_k12
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3DJO_1_k12
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s549
P26840
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7UUM_2_k12
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174
P01857
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6DP5_1_k12
0
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444205
I2DBY1
[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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4UZI_4_k12
0
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8172
Q9Y697
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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7RTK_10_k12
0
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s756
Q9Y2J2
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C=Cc1c(C)c2cc3[nH+]c(c4c5[nH]c(cc6[nH+]c(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)[C@@H]4C(=O)OC)C(CCC(=O)OCC=C(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)=C3C
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ANLWERFCNWVTSTDNRLYVGWFGVIMIPTLLAATICFVIAFIAAPPVDIDGIREPVSGSLLYGNNIITGAVVPSSNAIGLHFYPIWEAASLDEWLYNGGPYQLIIFHFLLGASCYMGRQWELSYRLGMRPWICVAYSAPLASAFAVFLIYPIGQGSFSDGMPLGISGTFNFMIVFQAEHNILMHPFHQLGVAGVFGGALFCAMHGSLVTSSLIRETTETESANYGYKFGQEEETYNIVAAHGYFGRLIFQYASFNNSRSLHFFLAAWPVVGVWFAALGISTMAFNLNGFNFNHSVIDAKGNVINTWADIINRANLGMEV...
5E7C_3_k12
1
-9.9
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753
Q70LL3
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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PMTHSVVELIEIESAIIQVKMQDRTHKNAFSQELTDDLIQAFEYIRQNPKYKAVILTGYDNYFASGGTQEGLLRIQQGLTKFTDDNLYSLALDCEIPVIAAMQGHGIGGGFVMGLFADIVILSRESVYTANFMKYGFTPGMGATFIVPKKLGFSLAQEILLNAGSYRGADLEKRGVPFKVLPRAEVLDYAVELAQELAEKPRNSLVTLKDHLVAPLRDQLPRVIEQELMMHEATFHMTHSVVELIEIESAIIQVKMQDRTHKNAFSQELTDDLIQAFEYIRQNPKYKAVILTGYDNYFASGGTQEGLLRIQQGLTKFTDD...
4Q1K_1_k12
0
-3.3
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753
P9WN93
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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HMFELSDVIEGKQFDREMLSAIFDVAREMEKIEKSSSQSEILKGYLMATLFYEPSTRTRLSFESAMKRLGGEVLTTENARGETLEDTIRTVEGYSDIIVMRHFESGAARKAAATANIPVINAGDGPGEHPTQALLDVYTIQSEIGKLDGISVALVGDLANGRTVRSLAYLLAKFKDVKIYFVSPEIVKMKDDIKDYLTSSGVEWEESSDLMEVASKCDVVYQTRIQRERFGERLDLYEAARGKFIVDKDLLGVMQKKAIIMHPLPRLDEITADVDADPRAAYFRQAKNGLFIRMALLKLLLVGW
6YY1_1_k12
0
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134821715
Q07889
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6BVJ_1_k12
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5288834
P43405
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6FTD_1_k12
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P9WIL5
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OCC(O)CO
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4TVC_2_k12
0
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444205
P05024
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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3RJA_4_k12
0
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445184
Q60318
[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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1GQG_1_k12
0
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124609712
P11838
[NH0][Branch2][Ring1][Branch2][CH0][=Branch1][C][=OH0][CH0][=CH1][CH0][Branch1][#Branch2][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=OH0][=CH1][CH1][=CH1][Ring1][O][CH2][C@@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH0][=CH0][Ring2][Ring1][=Branch1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1]
NC(=O)c1cccc(C(=O)N2C[C@@H](C(=O)O)c3ccccc32)c1
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ELRVGLEESELWLRFKELTNEMIVTKNGRRMFPVLKVNVSGLDPNAMYSFLLDFVAADNHRWKYVNGEWVPGGKPEPQAPSCVYIHPDSPNFGAHWMKAPVSFSKVKLTNKLNGGGQIMLNSLHKYEPRIHIVRVGDPQRMITSHCFPETQFIAVTAYQNEEITALKIKYN
7ZL2_1_k12
2
-6.9
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s1115
P77258
[CH1][=Branch2][Ring1][O][=CH0][Branch1][C][CH3][CH2][CH2][CH2][C@H1][Branch1][C][CH3][CH2][CH2][CH2][C@@H1][Branch1][C][CH3][CH2][CH2][CH2][C@H1][Branch1][C][CH3][CH3][CH2][CH0][=CH0][Branch1][C][CH3][CH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][CH0][Ring1][N][=OH0]
CC(=CCC1=C(C)C(=O)c2ccccc2C1=O)CCC[C@H](C)CCC[C@@H](C)CCCC(C)C
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LVDRDPIKTSFEQWAKPGHFSRTIAKGPDTTTWIWNLHADAHDFDSHTSDLEEISRKVFSAHFGQLSIIFLWLSGMYFHGARFSNYEAWLNDPTHIGPSAQVVWPIVGQEILNGDVGGGFRGIQITSGFFQIWRASGITSELQLYCTAIGALVFAGLMLFAGWFHYHKAAPKLAWFQDVESMLNHHLAGLLGLGSLSWARHQVHVSLPINQFLNAGVDPKEIPLPHEFILNRDLLAQLYPSFAEGATPFFTLNWSKYADFLTFRGGLDPLTGGLWLTDIAHHHLAIAILFLIAGHMYRIKDILEAHKGPFTGQGHKGLYE...
2WSF_5_k12
1
-8.1
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8172
Q8L0X4
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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SDCRTYGFNTQIVHAGQQPDPSTGALSTPIFQTSTFVFDSAEQGAARFALEESGYIYTRLGNPTTDALEKKLAVLERGEAGLATASGISAITTTLLTLCQQGDHIVSASAIYGCTHAFLSHSMPKFGINVSFVDAAKPEEIRAAMRPETKVVYIETPANPTLSLVDIETVAGIAHQQGALLVVDNTFMSPYCQQPLQLGADIVVHSVTKYINGHGDVIGGIIVGKQEFIDQARFVGLKDITGGCMSPFNAWLTLRGVKTLGIRMERHCENALKIARFLEGHPSITRVYYPGLSSHPQYELGQRQMSLPGGIISFEIAGGL...
4OMA_2_k12
0
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s721
A1WUH0
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5414
Q47453
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CCCCCCCCOCCOCCOCCOCCO
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7PGE_3_k12
0
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8117
P22869
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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5O9A_6_k12
0
-2.6
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753
P9WKK7
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6WSI_2_k12
0
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753
P37063
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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TNILAGAAVIKVLEAWGVDHLYGIPGGSINSIMDALSAERDRIHYIQVRHEEVGAMAAAADAKLTGKIGVCFGSAGPGGTHLMNGLYDAREDHVPVLALIGQFGTTGMNMDTFQEMNENPIYADVADYNVTAVNAATLPHVIDEAIRRAYAHQGVAVVQIPVDLPWQQIPAEDWYASANSYQTPLLPEPDVQAVTRLTQTLLAAERPLIYYGIGARKAGKELEQLSKTLKIPLMSTYPAKGIVADRYPAYLGSANRVAQKPANEALAQADVVLFVGNNYPFAEVSKAFKNTRYFLQIDIDPAKLGKRHKTDIAVLADAQK...
4FEE_1_k12
0
-3.7
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s731
P0DP35
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O=C1Nc2c(ccc(Cl)c2Cl)C1NO
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6ALE_1_k12
2
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174
A0A452E9Y6
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3SXV_6_k12
0
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s753
P60052
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O=C(NC1C=CC=CN1)c1ccccc1[SeH]
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ATKVVCVLKGDGPVQGIINFEQKESNGPVKVWGSIKGLTEGLHGFHVHEFGDNTAGCTSAGPHFNPLSRKHGGPKDEERHVGDLGNVTADKDGVADVSIEDSVISLSGDHCIIGRTLVVHEKADDLGKGGNEESTKTGNAGSRLACGVIGIAQATKVVCVLKGDGPVQGIINFEQKESNGPVKVWGSIKGLTEGLHGFHVHEFGDNTAGCTSAGPHFNPLSRKHGGPKDEERHVGDLGNVTADKDGVADVSIEDSVISLSGDHCIIGRTLVVHEKADDLGKGGNEESTKTGNAGSRLACGVIGIAQ
6SPJ_2_k12
2
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Q04849
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3WIA_1_k12
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311
P0DTC1
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4F40_2_k12
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8200
P84751
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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6ISR_1_k12
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176
P42330
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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6WTC_1_k12
0
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s844
P00734
[C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring2][OH0][SH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring2][Ring1][C]
OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OS
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1SR5_5_k12
0
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445514
P04397
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Q08638
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P96368
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679
O57978
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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5KCH_2_k12
0
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7456
Q9Y3B8
[CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][CH3][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ring1][N]
COC(=O)c1ccc(O)cc1
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GIVEQCCTSICSLYQLENYCNVNQHLCGSHLVEALYLVCGERGFFYTPK
3MTH_1_k12
0
-4
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753
O14842
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4PA5_6_k12
0
-2.7
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753
Q1RQI9
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5JY5_1_k12
0
-3.2
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64960
P00959
[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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1W3L_1_k12
2
-5.8
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753
P43133
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6MGP_4_k12
0
-3.3
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753
Q8A8Y4
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
IdIaPdWdEdEdRdPpApGpCdKpDaVqLkWfRfSdVpApNpPpIlIfPfRqDpLpLaPpTfSfNqSfIkFwNfSwAaVkVdPcFdGdDqGaFiAkGtVwFiRfCtDqDgTpSvRrRaMtRfLiHwViGwFtSdKnDhAvIrNhWiNdItKdEnEdPgLdKqFaQdCeDpDdEvElIqGrTdWaVdYgGwYaDqPwRhVwCeFaIeEdDqRwYiYkViTwWiCqNgGdYdHvGaPtTfIiGwViAwYiTdFhDhFvEpTyFiHyQtLaEdNgAaFdIdPdFdNkRdNlGwVaLwFaPrRyKdIfNvGqRwFtAkMiLkSi...
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4UDG_2_k12
0
-3.9
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s209
Q4D3W2
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NC1NC(=O)C2=C(N1)N([C@@H]1O[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O)CN2
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6VCQ_1_k12
2
-6.7
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12977
A2BGU9
[PH0][Branch1][Ring2][OH0][CH2][CH3][Branch1][Ring2][OH0][CH2][CH3][OH0][H]
CCOP(O)OCC
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LPSGSDPAFSQPKSVLDAGLTCQGASPSSVSKPILLVPGTGTTGPQSFDSNWIPLSTQLGYTPCWISPPPFMLNDTQVNTEYMVNAITALYAGSGNNKLPVLTWSQGGLVAQWGLTFFPSIRSKVDRLMAFAPDYKGTVLAGPLDALAVSAPSVWQQTTGSALTTALRNAGGLTQIVPTTNLYSATDEIVQPQVSNSPLDSSYLFNGKNVQAQAVCGPLFVIDHAGSLTSQFSYVVGRSALRSTTGQARSADYGITDCNPLPANDLTPEQKVAAAALLAPAAAAIVAGPKQNCEPDLMPYARPFAVGKRTCSGIVTP
6TP8_1_k12
0
-4.4
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s627
P0A988
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1MRQ_1_k12
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s74
P94528
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NWAGNVVYRASELHRPASLDELRRVVARSPKVRVLGSGHSFNEITDTEGALVSLEALPPEVEIDRATGTARVAAGLRYGELSARLHAAGYALPNLASLPHICVAGACATGTHGSGDGIGGLAGSVTAVELVTADGDLVTLSRDADPDRFPGAVVSLGALGAVVTMTLRLEPAFQVRQRVYENLPAEALDDHFDEIMASGYSVSLFTDWRGDRIRQVWVKERVPVVAALGATPADGPRHPVPGMPAANCTEQLGVPGPWHERLPHFELQAEYLLPRRHAVAAFHALAGIADRIAPVLHISEIRTVAADDLWLSPFHGRNTV...
8OT8_1_k12
1
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174
P0C0Y9
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7KJZ_2_k12
0
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62551
B1LJN4
[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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4KRY_3_k12
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444205
P25311
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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1T7V_1_k12
0
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s725
P80030
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4IGF_3_k12
1
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s1034
O95180
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4R4O_1_k12
2
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s7
P11838
[CH3][C@][Branch1][Ring1][OH0][H][CH2][C@@H1][Ring1][Branch1][CH1][Branch1][C][CH3][OH0][H]
CC(O)[C@H]1C[C@]1(C)O
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1O3W_1_k12
0
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90655273
P11838
[CH2][Branch1][#Branch2][CH2][NH0][CH2][CH2][OH0][CH2][CH2][Ring1][=Branch1][S@@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H]
OS(O)(O)CCN1CCOCC1
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6FJF_1_k12
2
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423008
P07711
[CH1][NH0][Branch2][Ring1][Branch1][CH1][=CH0][CH0][=Branch1][Ring2][=CH1][Ring1][=Branch1][CH1][=CH1][CH0][Branch1][Ring1][OH0][CH3][=CH0][Ring1][=Branch2][OH0][CH3][CH2][CH2][CH0][=CH0][Ring2][Ring1][C][CH1][=CH0][OH0][CH2][OH0][CH0][Ring1][Branch1][=CH1][Ring1][=Branch2]
COc1ccc2c(c1OC)=CN1CCc3cc4c(cc3C1C=2)OCO4
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DIISVALKRHSTKAFDASKKLTPEQAEQIKTLLQYSPSSTNSQPWHFIVASTEEGKARVAKSAAGNYVFNERKMLDASHVVVFCAKTAMDDVWLKLVVDQEDADGRFATPEAKAANDKGRKFFADMHRKDLHDDAEWMAKQVYLNVGNFLLGVAALGLDAVPIEGFDAAILDAEFGLKEKGYTSLVVVPVGHHSVEDFNATLPKSRLPQNITLTEVDIISVALKRHSTKAFDASKKLTPEQAEQIKTLLQYSPSSTNSQPWHFIVASTEEGKARVAKSAAGNYVFNERKMLDASHVVVFCAKTAMDDVWLKLVVDQEDAD...
7X32_3_k12
1
-9.7
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716938
P02866
[NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH0][=CH0][Branch1][S][NH0][Branch1][C][H][C@H1][Ring1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH1][=CH1][CH1][=CH1][Ring1][#C]
O=C1N[C@H](c2ccccc2)Nc2ccccc21
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GTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVCNKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYIGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRVTLGKSFLQFSAMKMAHSPPGHHSVTGRPSVNGLALAEYVIYRGEQAYPEYLITYQIMRPE
4BU3_1_k12
1
-11.5
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753
P00734
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6FJT_3_k12
0
-2.7
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5NTY_1_k12
2
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5288845
P30656
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Q5KWB7
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Oc1ccc(O)cc1
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7NNX_3_k12
0
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174
Q6MX39
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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8DQO_1_k12
0
-3.5
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12000813
P40871
[C@@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH2][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][#Branch2][NH0][Branch1][=Branch1][CH0][=Branch1][C][=OH0][CH3][H][C@H1][Branch1][=C][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][CH2][OH0][H][OH0][Ring2][Ring1][#Branch2]
CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@H](C(=O)O)C[C@@H]1O
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DKICLGHHALSNGTKVNTLTERGVEVVNATETVERTNIPRICSKGKRTVDLGQCGLLGTITGPPQCDQFLEFSADLIIERREGSDVCYPGKFVNEEALRQILRESGGIDKEAMGFTYSGIRTNGTTSACRRSGSSFYAEMKWLLSNTDNAAFPQMTKSYKNTRKSPALIVWGIHHSVSTAEQTKLYGSGNKLVTVGSSNYQQSFVPSPGARPQVNGLSGRIDFHWLMLNPNDTVTFSFNGAFIAPDRASFLRGKSMGIQSGVQVDANCEGDCYHSGGTIISNLPFQNIDSRAVGKCPRYVKQRSLLLATGMKNVPEI
4BSC_3_k12
2
-5.4
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176
P11838
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGA...
4Y35_4_k12
0
-2.7
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s593
Q13627
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8C3G_2_k12
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s624
P83791
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Cc1cc2c([nH]c1=O)C(N[C@@H]1CCNC[C@H]1OCC1CCCCC1)NC=C2
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5A81_2_k12
1
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753
P02945
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5D9L_2_k12
0
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753
P49425
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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1USF_3_k12
0
-3.8
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259994
Q03181
[C@@H1][Branch1][C][CH3][Branch1][Ring2][CH2][OH0][H][OH0][H]
C[C@@H](O)CO
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5U3Z_1_k12
0
-3.4
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124886
P17174
[CH0][=Branch1][C][=OH0][Branch2][Ring1][#Branch2][NH0][Branch1][C][H][C@@H1][Branch1][Ring2][CH2][SH0][H][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][C@@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][NH0][Branch1][C][H][H]
N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O
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MDFYYLPGSAPCRSVLMTAKALGIELNKKLLNLQAGEHLKPEFLKINPQHTIPTLVDGDFALWESRAIMVYLVEKYGKTDSLFPKCPKKRAVINQRLYFDMGTLYKSFADYYYPQIFAKAPADPELFKKIETAFDFLNTFLKGHEYAAGDSLTVADLALLASVSTFEVASFDISKYPNVAKWYANLKTVAPGWEENWAGCLEFKKYF
5ZWP_2_k12
2
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s17
O34453
[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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7PZ6_3_k12
0
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s916
P60016
[C@H1][Branch2][Ring1][N][CH2][OH0][C@@H1][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][Branch2][Ring1][P][NH0][Branch2][Ring1][N][CH0][=Branch1][C][=OH0][CH2][CH2][CH1][=CH1][CH2][CH2][CH2][CH2][C@@H1][CH2][C@H1][Ring1][...
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4Y4K_2_k12
1
-9.6
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174
P59665
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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GIDPKRFGKVAVLLGGDSAEREVSLNSGRLVLQGLRDAGIDAHPFDPAQRPLAALKDEGFVRAFNALHGGYGENGQIQGALDFYGIRYTGSGVLGSALGLDKFRTKLVWQQTGIPTPPFETVMRGDDYAARAQDIVAKLGVPLFVKPASEGSSVAVEKVKSADALPAALEEAAKHDKIVIVEKSIEGGGEYTACIAADLDLPLIRIVPAGEFYDYHAKYIANDTQYLIPCGLDAAKEAEFKRIARRAFDVLGCTDWGRADFMLDAAGNPYFLEVNTAPGMTDHSLPPKAARAVGIGYSELVVKVLSLTLD
5NRH_2_k12
0
-1.9
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753
Q9LI00
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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TVTVYTKPACVQCSATSKALDKQGIAYQKVDISLDSEARDYVMALGYLQAPVVVAGNDHWSGFRPDRIKALAGAALTAHHHHHH
4HS1_2_k12
0
-2
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176
P08263
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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MAPDELASLEKDFGGRIGVYALDTGSGDTVGHRADERFLMCSTVKTFIVSAILRRRLSEPGLLDQRIQYTQSDVLEWAPITSQHVSTGMTVSELCDATLRYSDNTGANLLITQLGGPKETEKFVRSLGDNVTRMDRTEVQLNIPDGDLDTSTPQQLVANLRRLVLDEGLDSRGRDLLTDWLKRNTTGDQSIRAAVPAGWTVADKTGGGFKGETNDIAVIWPPGRAPIVMAVLTVPEDPTSTKGKPTIAAATRIVLRAFGA
4YFM_2_k12
0
-3.3
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679
P0DTC1
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
SdGaFdRdKqMdAaFdPdScGvKlVqElGlCqMwVkQwVkTaCaGdThTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVsIlCdTdSvEvDcMqLqNpPhNpYsEvDvLsLcIvRvKdSdNqHvNrFiLwViQgAqGpNpVdQtLwRrVfIdGdHwSdMdQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsThPfKaYeKaFfVdRaIdQdPaGlQaTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQmCwAtMqRfPnNlFrTwItKqGdSdFhLdNpGrSrCfGqStVwGtFwNdIdDdYpDgCyVtShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
7GED_1_k12
0
-2
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