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
17472
P07711
[OH0][Branch1][O][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCOCCOCCO
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SVDWREKGYVTPVKNQGQCGSCWAFSATGALEGQMFRKTGRLISLSEQNLVDCSGPQGNEGCNGGLMDYAFQYVQDNGGLDSEESYPYEATEESCKYNPKYSVANDAGFVDIPKQEKALMKAVATVGPISVAIDAGHESFLFYKEGIYFEPDCSSEDMDHGVLVVGYGFESNKYWLVKNSWGEEWGMGGYVKMAKDRRNHCGIASAASYPTVAPRSVDWREKGYVTPVKNQGQCGSCWAFSATGALEGQMFRKTGRLISLSEQNLVDCSGPQGNEGCNGGLMDYAFQYVQDNGGLDSEESYPYEATEESCKYNPKYSVAN...
8A4X_2_k12
0
-4.3
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7156966
O25488
[C@H1][Branch1][=Branch2][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][H][Branch1][Ring1][OH0][H][CH2][CH2][CH2][CH3]
CCCC[C@H](O)[C@H](O)CO
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3T6E_1_k12
0
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5288834
P32055
[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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4Z2Q_2_k12
0
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753
A4GCL9
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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GVQVETISPGDGRTFPKRGQTCVVHYTGMLEDGKKFDSSRDRNKPFKFMLGKQEVIRGLEEGVAQMSVGQRAKLTISPDYAYGATGHPGIIPPHATLVFDVELLKLE
2DG9_2_k12
0
-3
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1031
O34453
[CH2][Branch1][Ring1][OH0][H][CH2][CH3]
CCCO
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4D3U_2_k12
0
-2.3
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444205
P19549
[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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8GCZ_1_k12
0
-4.6
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174
Q16658
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6I15_2_k12
0
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s713
P9WKZ3
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NC(=O)c1ccc(NC[C@@H]2CNC3=C(N2)C(=O)NC(N)N3)cc1
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6V2T_1_k12
1
-10.2
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444205
A0A5C1IY53
[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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6RS7_1_k12
2
-5.3
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174
P24474
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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IVGGTASVRGEWPWQVTLHTTSPTQRHLCGGSIIGNQWILTAAHCFYGVESPKILRVYSGILNQSEIKEDTSFFGVQEIIIHDQYKMAESGYDIALLKLETTVGYGDSQRPICLPSKGDRNVIYTDCWVTGWGYRKLRDKIQNTLQKAKIPLVTNEECQKRYRGHKITHKMICAGYREGGKDACKGDSGGPLSCKHNEVWHLVGITSWGEGCAQRERPGVYTNVVEYVDWILEKTQAV
4TY6_1_k12
0
-2.3
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8172
Q59961
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
QdEaVkTeMkWaGaDdSaHaGaVdAePaNqQaVfRfRfTfLgVmKkVmAfLdSpEwSfLdPdPpGvAfKwQkIkRkIwGfFkSfLwPdKvElTqElEvKfVfTdAwLkYwLkLkVaSwDlSdLdAdVnRgDrLpPcDlYlKvGpRpVtSdYiDdSiFdPtIdShKsEpDdRgTmTdAmLdStAsDvSvVsAvGgRhRtFmFiYtLiAtAtDgItGhPrVdAdSdFlSaRpSvDqTwLtThAmRgViEdEwVmAdVgDvGnRnPtLhPhLyKdEyLpSyPgAhStRyRgLyYfRnGdYkEfAfLpFfVdPqGcDvGpGqSa...
QEVTMWGDSHGVAPNQVRRTLVKVALSESLPPGAKQIRIGFSLPKETEEKVTALYLLVSDSLAVRDLPDYKGRVSYDSFPISKEDRTTALSADSVAGRRFFYLAADIGPVASFSRSDTLTARVEEVAVDGRPLPLKELSPASRRLYRGYEALFVPGDGGSRNYRIPAILKTANGTLIAMADRRKYNQTDLPEDIDIVMRRSTDGGKSWSDPRIIVQGEGRNHGFGDVALVQTQAGKLLMIFVGGVGLWQSTPDRPQRTYISESRDEGLTWSPPRDITHFIFGKDCADPGRSRWLASFCASGQGLVLPSGRITFVAAIRES...
8T24_2_k12
0
-3.3
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174
P9WFX9
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
HdHdTdDdPdIdRaIdEdLqPvTvLlIlAvKqLaNqApQvSlKnLvAlLvEvQvAlAqSvLvCcIvEvRqQqHpPqEaVrTaLpElHsYsLvDlVsLlLlDvNpPcLlSaDlVsRnLlVlLcKvQvAvGvLhEdVsDvQqVsKvQvAvIsAvSvTpYgSdRpEdQgVdTpYgPhAyFhSdPpLlLlVsEvLlLsQvEvAlWvLvLlScSvTpEqLqEvQhAsEgLrRgSvGlAsIsFvLlAsAcLlTvRpAvDvRsYgLpSdFpKsLvIcSvLrFcEvGpIrNdRsEvNcLcKrKnHcFvAcMpIsLsSvDsShApErTd
HHTDPIRIELPTLIAKLNAQSKLALEQAASLCIERQHPEVTLEHYLDVLLDNPLSDVRLVLKQAGLEVDQVKQAIASTYSREQVTYPAFSPLLVELLQEAWLLSSTELEQAELRSGAIFLAALTRADRYLSFKLISLFEGINRENLKKHFAMILSDSAET
3ZRJ_1_k12
0
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3715
P9WQD9
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COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1
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3H1X_1_k12
2
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121488115
Q8NW60
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CCCCCC(=O)N[C@@H](CC(=O)N[C@H](C(=O)[C@@H]1C(=O)NC(=O)[C@H]1C)C(C)C)c1ccccc1
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5KDR_1_k12
1
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174
P29473
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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8OOD_1_k12
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13455857
Q9I685
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C[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O
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1HHC_1_k12
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1745308
P25321
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753
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6R88_2_k12
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444205
P29736
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1E6Q_1_k12
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s849
P0DJQ7
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CN1CCN(c2cccc3cc(NC(=O)Nc4ccc(OC5=CCNc6[nH]ccc65)cc4)ccc23)CC1
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5GJD_1_k12
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s968
Q6TEK8
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C[C@@H](O)[C@H](N)C1[NH2+]C(Cc2ccc(O)cc2)C(=O)N1CC=O
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MSKGEELFTGVVPILVELDGDVNGHKFSVRGEGEGDATNGKLTLKFICTTGKLPVPWPTLVTTLVQCFSRYPDHMKRHDFFKSAMPEGYVQERTISFKDDGTYKTRAEVKFEGDTLVNRIELKGIDFKEDGNILGHKLEYNLRVSTPRWERIARVLVCLLGILLSLYAFHVEREHARDPSYKALCDVSSSISCSKVFGSRWGRGFGLLGSIFGNDSALNQPNSVYGIVFYAFQLLLGMTVSAMAALILMTTSIMSVVGSLYLGYILYFVLKDLSVICVTTYALNFILFVLNYKRLVYLNEANSHNVYITADKQKNGIKAN...
6WV8_1_k12
2
-6.7
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753
Q9VMQ5
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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NHIDVLINGCGIGGAMLAYLLGRQGHRVVVVEQARREYARNRADLLKPAGIRVVEAAGLLAEVTRRGGRVRHELEVYHDGELLRYFNYSSVDARGYFILMPGESLRRLVLEKIDGEATVEMLFETRIEAVQRDERHAIDQVRLNDGRVLRPRVVVGADGIASYVRRRLLDIDVERRPYPSPMLVGTFALAPCVAERNRLYVDSQGGLAYFYPIGFDRARLVVSFPREEARELMADTRGESLRRRLQRFVGDESAEAIAAVTGTSRFKGIPIGYLNLDRYWADNVAMLGDAIHNVHPITGQGMNLAIEDASALADALDLAL...
6SW1_2_k12
0
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753
Q8HZD9
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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APAQQKTQVPGYYRMALGDFEVTALYDGYVDLPASLLKGIDDKDLQSLLARMFVASEKGVQTAVNAYLINTGDNLVLIDTGAAQCFGPTLGVVQTNLKASGYQPEQVDTVLLTHLHPDHACGLVNADGSPAYPNATVEVPQAELLPGVSLVASPGHTPGHTSYLFKSGGQSLLVWGDILLNHAVQFAKPEVVFEFDVDSDQARQSRQRILAEAATDKLWVAGAHLPFPGLGHVRKEAQGYAWVPVEFSPIRSDR
4LE6_2_k12
0
-2
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92332561
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6O88_1_k12
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174
P19405
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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3E2D_1_k12
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174
Q27793
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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8JBY_1_k12
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753
P00517
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3ZO3_3_k12
0
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444205
P9WJF1
[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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2AVI_1_k12
0
-3.7
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8172
P0A6C0
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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7U6H_1_k12
0
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6993818
Q99720
[C@H1][Branch1][Branch2][CH2][OH0][CH0][=Branch1][C][=OH0][CH3][Branch1][Ring1][OH0][H][CH2][OH0][H]
CC(=O)OC[C@@H](O)CO
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6DJZ_1_k12
0
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s163
P09622
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QPIDADVTVIGSGPGGYVAAIKAAQLGFKTVCIEKNETLGGTCLNVGCIPSKALLNNSHYYHMAHGTDFASRGIEMSEVRLNLDKMMEQKSTAVKALTGGIAHLFKQNKVVHVNGYGKITGKNQVTATKADGGTQVIDTKNILIATGSEVTPFPGITIDEDTIVSSTGALSLKKVPEKMVVIGAGVIGVELGSVWQRLGADVTAVEFLGHVGGVGIDMEISKNFQRILQKQGFKFKLNTKVTGATKKSDGKIDVSIEAASGGKAEVITCDVLLVCIGRRPFTKNLGLEELGIELDPRGRIPVNTRFQTKIPNIYAIGDVV...
1ZMD_1_k12
1
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s345
P00491
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][=CH0][Branch1][Branch1][CH0][Ring1][Branch2][=OH0][NH0][Branch1][C][H][CH2][NH0][Ring1][Branch2][C@@H1][OH0][C@H1][Branch1][Ring2][CH2][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Ring1][#Branch2][OH0][H]
O=C1NCNC2=C1NCN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
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1RCT_1_k12
1
-8.1
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64960
P08337
[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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3A6T_1_k12
0
-3.2
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753
P07550
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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MSSLPAVYIVSSARTPVGSFLGSLSSLTAPQLGAHAIKAALAKVDGLKPSDVQEVFFGNVISANVGQNPARQCALGAGLEESTICTTVNKVCASGLKAIILGAQTIMTGNADVVVAGGTESMSNAPHYLPNLRTGAKYGHQSLVDGIMKDGLTDAGKQELMGLQAEECAQDHGFSREQQDEYAIRTYEKAQAAQKAGLFDEEIAPIQLPGFKPDVTVTQDEEPKNLNPEKLRAIKPAFIPGSGTVTAPNSSPLNDGAAAVVLVSEAKLKELNLKPVAKILGWGDAAQQPSKFTTAPALAIPKALKHAGVGQDAIDAFEIN...
6ARG_1_k12
0
-3.3
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679
P56817
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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2OHS_1_k12
0
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174
P08037
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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1NF5_3_k12
0
-1.8
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174
P9WEL4
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6I23_1_k12
0
-2.1
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8172
Q9Y2J8
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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SIVNILSVNVLNNPAKFSDPYKFEITFECLEPLKSDLEWKLTYVGSATSQSYDQILDTLLVGPIPIGINKFVFEADPPNIDLLPQLSDVLGVTVILLSCAYEDNEFVRVGYYVNNEMEGLNLQEMDDAEIKKVKVDISKVWRSILAEKPRVTRFNIQWDN
2DZE_1_k12
0
-3.8
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679
Q498M4
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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6DY7_2_k12
0
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174
P45481
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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8FXA_1_k12
0
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439709
P09874
[C@@][Branch1][Ring2][CH2][OH0][H][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@](O)(CO)[C@@H](O)[C@@H]1O
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8FZ1_6_k12
0
-4.6
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Q9FEW9
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753
P04062
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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1DMI_3_k12
0
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753
P9WMK9
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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PQAKYRHDYRAPDYQITDIDLTFDLDAQKTVVTAVSQAVRHGASDAPLRLNGEDLKLVSVHINDEPWTAWKEEEGALVISNLPERFTLKIINEISPAANTALEGLYQSGDALCTQCEAEGFRHITYYLDRPDVLARFTTKIIADKIKYPFLLSNGNRVAQGELENGRHWVQWQDPFPKPCYLFALVAGDFDVLRDTFTTRSGREVALELYVDRGNLDRAPWAMTSLKNSMKWDEERFGLEYDLDIYMIVAVDFFNMGAMENKGLNIFNSKYVLARTDTATDKDYLDIERVIGHEYFHNWTGNRVTCRDWFQLSLKEGLTV...
3B3B_2_k12
0
-2.7
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174
Q88Q83
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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DLTAFREHFAKAKHIAIITGAGVSAESGVPTFRGPGGFWRKWQAQDLATPEAFSRDPSLVWEFYHYRREVMRSKMPNPAHLAIAECEARLGQQGRSVVIITQNIDELHHRAGSKHVYEIHGSLFKTRCMSCGEVKANHKSPICPALDGKGAPDPNTKEARIPVELLPRCERKSCNGLLRPHVVWFGETLDSDILTAVERELEKCDLCLVVGTSSIVYPAAMFAPQVASRGVPVAEFNMECTPATQRFKYHFEGPCGSTLPPALE
6FLG_3_k12
0
-2.4
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753
Q2VEQ7
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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KITVPTWAEINLDNLRFNLNNIKNLLEEDIKICGVIKADAYGHGAVEVAKLLEKEKVDYLAVARTAEGIELRQNGITLPILNLGYTPDEAFEDSIKNKITMTVYSLETAQKINEIAKSLGEKACVHVKIDSGMTRIGFQPNEESVQEIIELNKLEYIDLEGMFTHFATADEVSKEYTYKQANNYKFMSDKLDEAGVKIAIKHVSNSAAIMDCPDLRLNMVRAGIILYGHYPSDDVFKDRLELRPAMKLKSKIGHIKTIATVPIGYADGFTRIQKNPKVLIKGEVFDVVGRICMDQIMVRIDKDIDIKVGDEVILFGEGEV...
4LUS_2_k12
0
-3
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s642
P06730
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7XTP_1_k12
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174
P00396
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7HG1_1_k12
0
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311
P0AG26
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7QPR_2_k12
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s728
Q9UI42
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IVPTRELENVFLGRCKDYEITRYLDILPRVRSDCSALWKDFFKAFSFKNPCDLDLGSYKDFFTSAQQQLPKNKVMFWSGVYDEAHDYANTGRKYITLEDTLPGYMLNSLVWCGQRANPGFNEKVCPDFKTCPVQARESFWGMASSSYAHSAEGEVTYMVDGSNPKVPAYRPDSFFGKYELPNLTNKVTRVKVIVLHRLGEKIIEKCGAGSLLDLEKLVKAKHFAFDCVENPRAVLFLLCSDNPNARECRLA
3I9J_1_k12
1
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s184
P57665
[CH0][=Branch1][C][=OH0][C@H1][Branch1][P][CH2][CH0][=CH0][Branch1][Ring1][OH0][CH3][CH1][=CH1][CH0][Branch1][C][ClH0][=CH1][Ring1][=Branch2][CH2][NH0][Branch1][C][H][CH1][Branch1][#Branch2][NH0][Branch1][C][H][NH0][Branch1][C][CH3][CH3][CH2][NH0][Ring2][Ring1][Branch2][CH2][CH0][Branch2][Ring1][#Branch1][NH0][Branch1]...
COc1ccc(Cl)cc1C[C@@H]1CNC(NN(C)C)CN(CC(=O)Nc2cccc(S(C)(=O)=O)c2)C1=O
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IIDGAPCARGSHPWQVALLSGNQLHCGGVLVNERWVLTAAHCKMNEYTVHLGSDTLGDRRAQRIKASKSFRHPGYSTQTHVNDLMLVKLNSQARLSSMVKKVRLPSRCEPPGTTCTVSGWGTTTSPDVTFPSDLMCVDVKLISPQDCTKVYKDLLENSMLCAGIPDSKKNACNGDSGGPLVCRGTLQGLVSWGTFPCGQPNDPGVYTQVCKFTKWINDTMKKHR
5YJK_1_k12
1
-8.3
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753
P96847
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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TDRVALRAGVPPFYVMDVWLAAAERQRTHGDLVNLSAGQPSAGAPEPVRAAAAAALHLNQLGYSVALGIPELRDAIAADYQRRHGITVEPDAVVITTGSSGGFLLAFLACFDAGDRVAMASPGYPCYRNILSALGCEVVEIPCGPQTRFQPTAQMLAEIDPPLRGVVVASPANPTGTVIPPEELAAIASWCDASDVRLISDEVYHGLVYQGAPQTSCAWQTSRNAVVVNSFSKYYAMTGWRLGWLLVPTVLRRAVDCLTGNFTICPPVLSQIAAVSAFTPEATAEADGNLASYAINRSLLLDGLRRIGIDRLAPTDGAFY...
5YHV_2_k12
0
-2.8
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CGIVGAIAQRDVAEILLEGLRRLEYRGYDSAGLAVVDAEGHMTRLRRLGKVQMLAQAAEEHPLHGGTGIAHTRWATHGEPSEVNAHPHVSEHIVVVHNGIIENHEPLREELKARGYTFVSETDTEVIAHLVNWELKQGGTLREAVLRAIPQLRGAYGTVIMDSRHPDTLLAARSGSPLVIGLGMGENFIASDQLALLPVTRRFIFLEEGDIAEITRRSVNIFDKTGAEVKRQDIESNLQYDAGDKGIYRHYMQKEIYEQPNAIKNTLTGRISHGQVDLSELGPNADELLSKVEHIQILACGTSYNSGMVSRYWFESLAGI...
2J6H_2_k12
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753
B7I4U0
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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8D7F_2_k12
0
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52949690
P00760
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5E5J_1_k12
1
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3776
Q9X248
[CH3][C@H1][Branch1][C][CH3][OH0][H]
CC(C)O
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5IGS_3_k12
0
-2.3
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753
O95267
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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LPTYQELEQEINTLKADNDALKIQLKYAQKKIESLQLEKSNH
4L9U_1_k12
0
-2.6
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8200
Q9BVA6
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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4U04_1_k12
0
-3.2
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679
Q04609
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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5N3H_2_k12
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76804
P11838
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NCc1ccc(C(F)(F)F)cc1
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7QMR_2_k12
2
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s47
O00338
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KEQLMDDSFIGLTGGEIFHEMMLRHKVDTVFGYAGGAILPVFDAIYNSDKFKFVLPRHEQGAGHMAEGYARASGKPGVVLVTSGPGATNVITPMADALMDGVPLVVFSGQVPTTAIGTDAFQEADIVGISRSCTKWNVMVKNVAELPRRINEAFEIATTGRPGPVLVDLPKDVTASILRESIPINTTLPSVSEFTSEAIKRAANILNKAKKPIIYAGAGILNNEQGPKLLKELADKANIPVTTTLQGLGAFDQRDPKSLDMLGMHGSAAANTAIQNADCIIALGARFDDRVTGNISKFAPEAKLAASEGRGGILHFEISP...
6DEM_2_k12
1
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8200
Q07637
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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8IAU_4_k12
0
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753
P06276
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7QHE_4_k12
0
-3.7
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124886
P09211
[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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5DJL_2_k12
2
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8117
P03366
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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SVKLAGNSSLCPVSGWAIYSKDNSVRIGSKGDVFVIREPFISCSPLECRTFFLTQGALLNDKHSNGTIKDRSPYRTLMSCPIGEVPSPYNSRFESVAWSASACHDGINWLTIGISGPDNGAVAVLKYNGIITDTIKSWRNNILRTQESECACVNGSCFTVMTDGPSNGQASYKIFRIEKGKIVKSVEMNAPNYHYEECSCYPDSSEITCVCRDNWHGSNRPWVSFNQNLEYQIGYICSGIFGDNPRPNDKTGSCGPVSSNGANGVKGFSFKYGNGVWIGRTKSISSRNGFEMIWDPNGWTGTDNNFSIKQDIVGINEWSG...
6HP0_3_k12
0
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11885
E6MVD9
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Nc1cccc2cc3ccccc3cc12
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1GT1_1_k12
1
-10.5
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s667
C1CE08
[C@@H1][Branch2][Ring1][=C][NH0][CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH0][Ring1][O][NH0][Branch1][C][H][CH2][Ring1][#C][C@H1][Branch1][N][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch2][Ring2][Branch...
NC1=C2NCN([C@H]3O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]4OC[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3OP(=O)(O)O)C2NCN1
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1RB3_2_k12
1
-7.9
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5232593
Q8JUX6
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1]
C1=CNCN1
PdLdEpSpQqYkQdVwGdPaLwLpGdSaGdGlFlGaStVkYtSwGiIaRrVnSvDpNrLaPtVkAiIkKgHkVaEwKqDvRsIaSdDaWwGdEaLaPpNvGgTdRiVdPgMvEvVvVnLlLlKqKlVlSaSdGdFdSfGqVaIfRhLfLpDdWkFdEdRdPpDtSiFiViLtIiLtEhRdPaEdPdVkQdDfLqFlDvFvIlTvEvRvGpAaLdQdElElLlAlRlSlFvFlWvQsVnLlEvAsVqRvHsCsHvNvCsGqVkLqHqRqDaIdKaDrEvNqIwLmIaDrLlNqRqGqEhLiKhLgIdDdFsGsSfGiAdLg...
PLESQYQVGPLLGSGGFGSVYSGIRVSDNLPVAIKHVEKDRISDWGELPNGTRVPMEVVLLKKVSSGFSGVIRLLDWFERPDSFVLILERPEPVQDLFDFITERGALQEELARSFFWQVLEAVRHCHNCGVLHRDIKDENILIDLNRGELKLIDFGSGALLKDTVYTDFDGTRVYSPPEWIRYHRYHGRSAAVWSLGILLYDMVCGDIPFEHDEEIIRGQVFFRQRVSSECQHLIRWCLALRPSDRPTFEEIQNHPWMQDVLLPQETAEIHLHS
2O65_1_k12
0
-2.9
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753
Q9I685
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
EdDdPpQfTkFdEkGdAwGaVfVwFqEaVaQdVvEvKqNqLwVtDaIgDpHnRaLiYaRrLqPdNqSqTlVdRdNpGnMgPrScLsFvQvVhKhPhGgSfVtVkSiYfSmGaTgVdSdQpPpWhStTyItTnDyImYdItHdKpQpMvSdEdQdEpLvAvEvMvIvEvKvEdQdTkFdEkGdAwGfVfVwFqEdVaQdVvEvKqNqLwVtDaIgDpHnRaLiYaRrLqPdNqSqTlVdRdNpGrMgPrSvLsFvQvVhKdPgGqSfVtVkSiYfSmGfTaVdSdQpPpWhStTyItTnDyImYdItHdKvQvMnSsEvQv...
EDPQTFEGAGVVFEVQVEKNLVDIDHRLYRLPNSTVRNGMPSLFQVKPGSVVSYSGTVSQPWSTITDIYIHKQMSEQELAEMIEKEQTFEGAGVVFEVQVEKNLVDIDHRLYRLPNSTVRNGMPSLFQVKPGSVVSYSGTVSQPWSTITDIYIHKQMSEQELA
3TDQ_1_k12
0
-3.1
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160530
P0C003
[C@@H1][Branch1][Ring1][OH0][H][CH2][C@@H1][C@][Branch1][C][CH3][Branch1][Branch1][CH2][CH2][Ring1][=Branch2][C@@H1][C@@H1][Branch1][Branch1][CH2][CH2][Ring1][=Branch2][C@H1][C@][Branch1][C][CH3][Branch1][=Branch2][C@@H1][Branch1][Ring1][OH0][H][CH2][Ring1][O][C@@H1][Branch1][N][C@H1][Branch1][C][CH3][CH2][CH2][CH0][=B...
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
DdQdMdIdSdHlRvEvLvWlAvKvIlAvNvSvIlNvDvIlNvEvYvLlKvVlYlEvHlAlVlSvSlYlTvQvMlYlQvDlFvSvAvVlLvSvScLqAvGvWqIwSaPqGdGdNpDvGsNqSwViKkLgQqVlNvSvLsKlKvAsLlEvEvLsKvEvKvYqKpDpKcPaLsYpPdArNdNdTfVaSaQpEvQvAqNvKvWvLcTvEvLlGpGvTqIqGwKdVwSdQdKdNdGnGgYiVtVtSgIgNdMcTvPlIsDvNvMlLnKvSlLsDvNvLqGpGdNdGsEmVdViLgDgNpAvKvYvQvAvWsNvAvGsFnSvAvEs...
DQMISHRELWAKIANSINDINEYLKVYEHAVSSYTQMYQDFSAVLSSLAGWISPGGNDGNSVKLQVNSLKKALEELKEKYKDKPLYPANNTVSQEQANKWLTELGGTIGKVSQKNGGYVVSINMTPIDNMLKSLDNLGGNGEVVLDNAKYQAWNAGFSAEDETMKNNLQTLVQKYSNANSIFDNLVKVLSSTISSDQMISHRELWAKIANSINDINEYLKVYEHAVSSYTQMYQDFSAVLSSLAGWISPGGNDGNSVKLQVNSLKKALEELKEKYKDKPLYPANNTVSQEQANKWLTELGGTIGKVSQKNGGYVVSINMT...
8V5E_1_k12
1
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Q5CZR5
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14340
B8H2R9
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COc1cc(CCC(=O)O)ccc1O
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6G21_2_k12
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s641
P94528
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RPRILVPGKINPRVLERLPEMFETVRIERADAALVTADMRDVSGIAVSGKLPVPLMDAFPSLEIVANFGVGYDGVDVSRAAARGIVVTNTPDVLTEEVADTAIGLLLNTLRLLPQAEQWLRQGRWVREGAFPLSPLSLRGRTVGLFGLGRIGLAIARRLEAFGVSIAYHTRTPREGLGFTYHPTLVGMAEAVDTLIVIVPGTASTLKAVNADVLSALGPKGVLINVGRGSTVDEAALVTALQNGTIAGAGLDVFENEPNVPEALLSFPNVSLLPHVASASVVTRNAMSDLVVDNLKAWFSTGEALTPVAETPFRRRAI
5V6Q_1_k12
1
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444205
Q5QJ60
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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FLTCLTKDIPPRQLYAKSSPAYASVWSSTVRNIKFLSDKTVKPLYIITPTNASHIQAAVVCGRRHGMRIRVRSGGHDYEGLSYRSEKPEPFAVVDMNKMRAVSIDGKAATAWVDSGAQLGDLYYGIAKASPKLGFPAGVCTTIGVGGHFSGGGFGMLLRKYGTAADNVIDAKVVDAQGRLLDRKAMGEDHFWAIRGGGGESFGIVASWQVKLLPVPPKVTVFQVHKGIKEGAIDLVTKWQTVAPALPDDLMIRIMAMGQGAMFEALYLGTCKDLVLLMTARFPELGMNATHCKEMTWIESVPYIPMGPKGTVRDLLNRTS...
4DNS_1_k12
0
-3.5
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753
P14489
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3SRT_1_k12
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753
Q8Y8D7
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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1E0X_3_k12
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174
P02791
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7BOM_1_k12
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s98
P17119
[NH0][Branch1][C][H][CH1][Branch1][C][CH3][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][C][CH3][CH0][Branch1][N][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][=CH1][Ring2][Ring1][C]
CC1=C(O)C(C)NC=C1COP(=O)(O)O
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2WSY_1_k12
1
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444279
P0C0Y9
[CH2][Branch1][=N][CH2][CH2][CH2][N@+1][Branch1][C][CH3][Branch1][C][CH3][OH0][H][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCC[N+](C)(C)O
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2HJ6_1_k12
2
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445184
Q01651
[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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8GV7_1_k12
0
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s769
Q8DIQ1
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1LLU_2_k12
1
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679
P02699
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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5EHO_2_k12
0
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8117
985438
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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5QTA_2_k12
0
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8FKF_3_k12
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753
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OCC(O)CO
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7NLE_2_k12
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176
P26369
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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5W0G_2_k12
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s711
Q9NQH7
[OH0][C@H1][Branch2][Ring2][#C][CH2][OH0][P@][=Branch1][C][=OH0][Branch2][Ring2][Ring2][OH0][C@H1][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch2][Ring1][C][NH0][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH1][=CH1][Ring1][=Branch2][OH0][C@@H1][Ring1][S][CH2][OH0][H][OH0][H][C@@H1][C@H1][Branch2]...
NC1NC(=O)C2=C(N1)N([C@@H]1O[C@H](CO[P@@](=O)(O)O[C@H]3[C@@H](O)[C@H](n4ccc(=O)[nH]c4=O)O[C@@H]3CO)[C@H]3CC(O)(O)C[C@H]31)CN2
MdKaPlElDvVlIqKvEvQlCqAvRqAaKpVeVeAfEeLeWeHeGaFdTpGdGdAlPlKvArAlLvEsNvLlVqVsEvFlNsKvAvQdQdGrRyCgVyRrPyVdPyQqGhGhYpRvDsLrSlTvKvIqKvAvAcFvAvAvGvKhVhPtTqMkAyQwAdFfElNqNsIlAvLvYvLvEvAvKpAfLfLdPqIlEcSvLlGpVqKdLcQpGqVfNaLvTvFqLqNvAsVqRaFdGpGnVtVgYqGfVaPdFfNfKkSwIwQwVwLkYkYfNfKpDvLlLcKvKvHqGvVqPdVdPaAqTaLpEvEsFvVlAvAsAlKlKvLs...
MKPEDVIKEQCARAKVVAELWHGFTGGAPKAALENLVVEFNKAQQGRCVRPVPQGGYRDLSTKIKAAFAAGKVPTMAQAFENNIALYLEAKALLPIESLGVKLQGVNLTFLNAVRFGGVVYGVPFNKSIQVLYYNKDLLKKHGVPVPATLEEFVAAAKKLSRAEGGPVYWFQPDASTFAYFFFNLGGSYLKDGKLVLNSKEAVEALTLLQNGVKEGWAKPITSGYINQNLGSGPYAFSVDTSAGYTYYLRAAKFDLGVATLPGRTKGQPGYGLVAGTNLVVFRQASKEEQAVAKDFLEFVLSPRAQAVFATATGYVPVTE...
7C14_4_k12
1
-9.8
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8134
Q8BHN3
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][CH3]
COCCOCCO
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VDRSNFKTCDESSFCKRQRSIRPGLSPYRALLDTLQLGPDALTVHLIHEVTKVLLVLELQGLQKNMTRIRIDELEPRRPRYRVPDVLVADPPTARLSVSGRDDNSVELTVAEGPYKIILTAQPFRLDLLEDRSLLLSVNARGLMAFEHQRAPREPGAWEETFKTHSDSKPYGPTSVGLDFSLPGMEHVYGIPEHADSLRLKVTEGGEPYRLYNLDVFQYELNNPMALYGSVPVLLAHSFHRDLGIFWLNAAETWVDISSNTPQTDIRWMSESGIIDVFLMLGPSVFDVFRQYASLTGTQALPPLFSLGYHQSRWNYRDEA...
5IED_1_k12
0
-2.3
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444205
P07630
[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
EdWaSaYpTaNdIpLvTrGhPqEvTcWlHcEpHvYqKvNlMpCsSvGdYfYqQaSdPdIaDaLaKeTpDvIqSaTaLaDdLaKpLwKaTfVkIaIkYdRfNdTvSvSdTdEdTfTkTkIwQwNdNaGqHlSwAiEkViKaFdPdRpNrTtWmFaImSdFrDpGpIdLpDpYrKqYkEtIwIgQmMkHiFkHwWaGaNpTdDqDqRaGtSdEqHyThIyDnGpFgRhFgPgLmEkGmHkItVkSiFfRrRcQvMpYaSvSdPpSvErAqIpGqRdPaGlGtLiAeViLeGiIaMgHeQhIaVdEaSdIdKdYpEcQqTaAq...
EWSYTNILTGPETWHEHYKNMCSGYYQSPIDLKTDISTLDLKLKTVIIYRNTSSTETTTIQNNGHSAEVKFPRNTWFISFDGILDYKYEIIQMHFHWGNTDDRGSEHTIDGFRFPLEGHIVSFRRQMYSSPSEAIGRPGGLAVLGIMHQIVESIKYEQTAFKAYNNFSGVLNSQFVPPNNSTIDDINLALLLSLLNPSRYFRYLGSLTTPPCTENVLWTVFIDPVLITREQINLFRNLPYGSNEKQTRMGDNFRPIQLLNPIDTLASRTLYRATARG
7NEX_1_k12
0
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8117
P29475
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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3CJ8_3_k12
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753
P12883
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4PA0_2_k12
0
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6503
P29965
[C@@][Branch1][=Branch1][NH0][Branch1][C][H][H][Branch1][Ring2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H]
NC(CO)(CO)CO
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NPQIAAHVISEASSKSVLQWAEKGYYTMSNNLVTLENGKQLTVKRQGLYYIYAQVTFCSNREAPFIASLCLKSPGRFERILLRAANTHSSAKPCGQQSIHLGGVFELQPGASVFVNVTDPSQVSHGTGFTSFGLLKLNPQIAAHVISEASSKTSVLQWAEKGYYTMSNNLVTLENGKQLTVKRQGLYYIYAQVTFCSNREASAPFIASLCLKSPGRFERILLRAANTHSSAKPCGQQSIHLGGVFELQPGASVFVNVTDPSQVSHGTGFTSFGLLKLNPQIAAHVISEASSKTSVLQWAEKGYYTMSNNLVTLENGKQLT...
7SGM_1_k12
0
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446996
883587
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@H]1O
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4XLF_1_k12
0
-4.8
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