Datasets:
Zhaohan-Meng
/
InteractBind

Dataset card Data Studio Files
xet
 Community
1
pubchem_id
string
uniprot_id
string
selfies
string
smiles
string
saprot
string
fasta
string
att_site
string
label
int64
affinity
float64
Hydrogen bonding_binding_site
string
Salt Bridges_binding_site
string
π–π Stacking_binding_site
string
Cation–π_binding_site
string
Hydrophobic_binding_site
string
Van der Waals_binding_site
string
Overall_binding_site
string
174
P02945
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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MERYENLFAQLNDRREGAFVPFVTLGDPGIEQSLKIIDTLIDAGADALELGVPFSDPLADGPTIQNANLRAFAAGVTPAQCFEMLALIREKHPTIPIGLLMYANLVFNNGIDAFYARCEQVGVDSVLVADVPVEESAPFRQAALRHNIAPIFICPPNADDDLLRQVASYGRGYTYLLSRSGVTGAENRGAPLHHLIEKLKEYHAAPALQGFGISSPEQVSAAVRAGAAGAISGSAIVKIIEKNLASPKQMLAELRSFVSAMKAASRA
7LVX_3_k12
0
-2.9
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753
P00442
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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8IQ0_2_k12
0
-3.1
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439709
A4J5U0
[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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1X3W_2_k12
0
-3.8
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86306304
O30124
[C@@H1][Branch1][C][CH3][Branch1][=Branch2][OH0][CH2][C@@H1][Branch1][C][CH3][OH0][H][CH2][OH0][C@H1][Branch1][C][CH3][CH2][OH0][H]
C[C@H](CO)OC[C@H](C)OC[C@@H](C)O
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6OCK_2_k12
0
-4.7
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s78
P22069
[C@@H1][Branch1][N][CH2][OH0][P@@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][OH0][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][Ring1][OH0][H][C@@H1][Ring2][Ring1][=N][...
NC1=C2NCN([C@@H]3O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)C2NCN1
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EDWLTFQKKHITNTRDVDCDNIMSTNLFHCKDKNTFIYSRPEPVKAICKGIIASKNVLTTSEFYLSDCNVTSRPCKYKLKKSTNKFCVNCANQAPVHFVGVGSC
2GMK_1_k12
0
-4.6
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,1,0,0]
8003
Q57556
[CH2][Branch1][Ring1][CH2][CH3][CH2][CH3]
CCCCC
MdVvIcLlGlVvGvYlFqLvLlGlLvIvLlLlYqYlGlSlDlWlFqVlLqGlSlEcRlIvAcRvHvFqNaVfSaNlFlVlIsGqAlTpVpMvAlIvGlTlScLvPvElIqLvTvSlAlYvAcSlYqMvHpArPqGqIcSqIlGcNlAlIlGvSlClIlCcNlIlGqLvVqLlGlLvSlAqIaIlSaPwIfIaVaDdKpNlLvQlKvNvIlLvVvYlLlLvFlVlIvFvAlAlVvIvGdIpDqGfFaSaWlIvDnGlVvVvLlLlIvLvFlIvIvYsLsRvWcTnVrKvNsGgSgApNpPpSsVnVvFvSsLvVvLsLnIv...
MVILGVGYFLLGLILLYYGSDWFVLGSERIARHFNVSNFVIGATVMAIGTSLPEILTSAYASYMHAPGISIGNAIGSCICNIGLVLGLSAIISPIIVDKNLQKNILVYLLFVIFAAVIGIDGFSWIDGVVLLILFIIYLRWTVKNGSANPSVVFSLVLLIIGLIGVLVGAELFVDGAKKIALALDISDKVIGFTLVAFGTSLPELMVSLAAAKRNLGGMVLGNVIGSNIADIGGALAVGSLFMHLPAENVQMAVLVIMSLLLYLFAKYSKIGRWQGILFLALYIIAIASLR
5HXH_1_k12
0
-2.5
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s536
Q72AR0
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6L8L_1_k12
1
-11.1
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753
C7C422
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6V54_1_k12
0
-2.8
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753
O13842
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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DYPRDLIGYGNNPPHPHWPGDARIALSFVLNYEEGGERCVLHGDKESEAFLSEMVAAQPLQGVRHMSMESLYEYGSRAGVWRLLKLFKRRNVPLTVFAVAMAAQRNPEVIRAMVADGHEICSHGYRWIDYQYMDEAQEREHMLEAIRILTELTGQRPVGWYTGRTGPNTRRLVMEEGGFLYDSDTYDDDLPYWDPASTAEKPHLVIPYTLDTNDMRFTQVQGFNNGEQFFQYLKDAFDVLYEEGATAPKMLSIGLHCRLIGRPARMAALERFIQYAQSHDKVWFARREDIARHWHREHPFQ
1Z7A_1_k12
0
-3.5
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767
P03951
[CH0][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][H]
O=C(O)O
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IVGGTASVRGEWPWQVTLHTTSPTQRHLCGGSIIGNQWILTAAHCFYGVESPKILRVYSGILNQAEIAEDTSFFGVQEIIIHDQYKMAESGYDIALLKLETTVNYADSQRPISLPSKGDRNVIYTDCWVTGWGYRKLRDKIQNTLQKAKIPLVTNEECQKRYRGHKITHKMICAGYREGGKDACKGDSGGPLSCKHNEVWHLVGITSWGEGCAQRERPGVYTNVVEYVDWILEKTQAV
1ZSJ_2_k12
0
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753
Q38PU7
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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GANKTVVVTTILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFKYKLTIVGDGKYGARDADTKIWNGMVGELVYGKADIAIAPLTITLVREEVIDFSKPFMSLGISIMIKKGTPIESAEDLSKQTEIAYGTLDSGSTKEFFRRSKIAVFDKMWTYMRSAEPSVFVRTTAEGVARVRKSKGKYAYLLESTMNEYIEQRKPCDTMKVGGNLDSKGYGIATPKGSSLGNAVNLAVLKLSEQGLLDKLKNKWWYDKGECGS
3H6T_1_k12
0
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12445118
P25103
[NH0][NH0][Branch1][=N][CH0][=Branch1][C][=OH0][CH0][Branch1][C][CH3][=CH0][Ring1][#Branch1][CH3][CH0][=Branch1][C][=OH0][CH0][Branch1][C][CH3][=CH0][Ring1][=N][CH3]
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s52
P50429
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5WHU_1_k12
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s175
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7MOH_1_k12
1
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753
P0AEX9
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5D3G_2_k12
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s98
Q8N6T7
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CC1=C(O)C(C)NC=C1COP(=O)(O)O
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5WLW_1_k12
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8BAR_3_k12
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444885
P23141
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311
Q5R5A0
[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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FFTRNPSELKGKFIHTKLRKSSRGFGFTVVGGDEPDEFLQIKSLVLDGPAALDGKMETGDVIVSVNDTCVLGHTHAQVVKIFQSIPIGASVDLELCRGYPLGSSAYGSVKAYTNFDAERDALNIETAIKTKGVDEVTIVNILTNRSNEQRQDIAFAYQRRTKKELASALKSALSGHLETVILGLLKTPAQYDASELKASMKGLGTDEDSLIEIICSRTNQELQEINRVYKEMYKTDLEKDIISDTSGDFRKLMVALAKGRRAEDGSVIDYELIDQDARDLYDAGVKRKGTDVPKWISIMTERSVPHLQKVFDRYKSYSPY...
6TWX_1_k12
0
-4
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s62
P0AGC3
[C@H1][Branch1][Ring1][OH0][CH3][NH0][Branch1][C][H][CH0][Branch1][#C][CH0][=CH1][CH1][=CH1][CH0][=CH0][Ring1][=Branch1][OH0][CH2][CH2][OH0][Ring1][=Branch1][=CH1][CH1][=CH0][Ring2][Ring1][Ring1][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH0][Branch1][#Branch1][CH2][NH0][Branch1][C][CH3][CH3][CH1][=CH1][Ring1][#Branch2]
CO[C@H]1NC(c2cccc3c2OCCO3)=CC=C1Nc1ccc(CN(C)C)cc1
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AFQGMTEYKLVVVGAGGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAGHAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKCDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQGVDDAFYTLVREIRKHKAFQGMTEYKLVVVGAGGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAGHAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKCDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQGVD...
6FA4_1_k12
1
-9.5
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445184
Q9NTG7
[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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4DW3_4_k12
0
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s844
P07902
[C@@H1][Branch1][#Branch2][CH2][OH0][PH0][Branch1][Ring1][OH0][H][OH0][H][OH0][C@@H1][Branch2][Ring1][C][NH0][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH1][=CH1][Ring1][=Branch2][C@H1][Branch1][Ring1][OH0][H][C@@H1][Ring2][Ring1][#Branch1][OH0][H]
O=c1ccn([C@@H]2O[C@@H](COP(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
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5IN3_3_k12
1
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s768
Q6P988
[ClH0][CH0][=CH1][CH1][=CH0][Branch2][Ring1][C][CH1][NH0][Branch1][C][H][NH0][Branch1][C][H][CH1][Branch1][Ring1][OH0][H][OH0][Ring1][=Branch2][CH1][=CH0][Ring1][#C][C@][Branch1][C][FH0][Branch1][C][FH0][FH0]
OC1NNC(c2ccc(Cl)c(C(F)(F)F)c2)O1
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NEDLRLHLLLNTSVTCNDGSPAGYYLKESRGSRRWLLFLEGGWYCFNRENCDSRYDTMRRLMSSRDWPRTRTGTGILSSQPEENPYWWNANMVFIPYCSSDVWSGASSKSEKNEYAFMGALIIQEVVRELLGRGLSGAKVLLLAGSSAGGTGVLLNVDRVAEQLEKLGYPAIQVRGLADSGWFLDNKQYRCAPTEAIRRGIRYWNGVVPERCRRQFQEGEEWNCFFGYKVYPTLRSPVFVVQWLFDEAQLTVDNVHLPVQEGLRLYIQNLGRELRHTLKDVPASFAPACLSHEIIIRSHWTDVQVKGTSLPRALHCWDRS...
6ZVL_4_k12
1
-9.4
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1567
P27472
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1645
P25321
[CH0][Branch1][#Branch2][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=OH0][=CH1][CH1][=CH1][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH1][Ring1][=C]
NC(=O)c1cccc(N)c1
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5N3Q_1_k12
2
-5.9
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s228
Q7LBC6
[CH0][Branch1][=C][OH0][CH1][NH0][Branch1][C][H][CH2][CH1][=CH1][NH0][Ring1][#Branch1][H][=CH1][CH1][=CH0][Branch1][N][C@@H1][CH2][CH2][NH0][Branch1][C][H][NH0][Ring1][=Branch1][H][CH1][=CH1][Ring2][Ring1][=Branch1]
C1=CNC(Oc2ccc([C@@H]3CCNN3)cc2)NC1
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SMTSHSWLCDGRLLCLHDPSNKNNWKIFRECWKQGQPVLVSGVHKKLKSELWKPEAFSQEFGDQDVDLVNCRNCAIISDVKVRDFWDGFEIICKRLRSEDGQPMVLKLKDWPPGEDFRDMMPTRFEDLMENLPLPEYTKRDGRLNLASRLPSYFVRPDLGPKMYNAYGLITAEDRRVGTTNLHLDVSDAVNVMVYVGIPIGEGAHDEEVLKTIDEGDADEVTKERIHDHKEKPGALWHIYAAKDAEKIRELLRKVGEEQGQENPPDHDPIHDQSWYLDQTLRKRLYEEYGVQGWAIVQFLGDAVFIPAGAPHQVHNLYSC...
5RAR_1_k12
2
-5.9
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753
P14749
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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AVTTRQITVPSAPMGWASWNSFAAKIDYSVIKKQVDAFVAAGLPAAGYTYINIDEGWWQGTRDSAGNITVDTAEWPGGMSAITAYIHSKGLKAGIYTDAGKDGCGYYYPTGRPAAPGSGSEGHYDQDMLQFSTWGFDFVKVDWCGGDAEGLDAATTYKSISDAVGRAAATTGRPLTLSICNWGYQNPWNWAAGQAPLWRTSTDIIYYGNQPSMTSLLSNFDQTLHPTAQHTGYYNDPDMLMVGMDGFTAAQNRTHMNLWAISGAPLLAGNDLTTMTSETAGILKNPEVIAVDQDSRGLQGVKVAEDTTGLQAYGKVLSGT...
3A21_1_k12
0
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7006686
C0H3X7
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4V36_1_k12
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174
O95198
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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2XN4_1_k12
0
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Q96XE0
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5MID_2_k12
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8172
Q15102
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7W7A_2_k12
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867
O25560
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4LPS_2_k12
0
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Q8WYK0
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C[N+](C)(C)O
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6O9U_3_k12
0
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79015
Q45499
[CH2][Branch1][Ring1][OH0][H][OH0][H]
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7FXR_2_k12
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8200
P24133
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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6CSW_3_k12
0
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3868314
P00178
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5S8R_1_k12
1
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12389
O93740
[CH2][Branch1][#Branch1][CH2][CH2][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
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6LM0_5_k12
0
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66605706
P00396
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7VUW_3_k12
2
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13847
Q02761
[OH0][Branch1][Branch1][CH2][CH2][OH0][CH3][CH2][CH2][OH0][CH2][CH3]
CCOCCOCCOC
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8SW9_2_k12
0
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753
P29274
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4ONM_1_k12
0
-3.4
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187
P06737
[CH2][Branch1][=Branch2][N@+1][Branch1][C][CH3][Branch1][C][CH3][CH3][CH2][OH0][CH0][Branch1][C][CH3][=OH0]
CC(=O)OCC[N+](C)(C)C
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2RIN_1_k12
0
-2.6
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753
P03367
[CH2][Branch1][=Branch2][CH1][Branch1][Ring1][OH0][H][CH2][OH0][H][OH0][H]
OCC(O)CO
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1K92_1_k12
0
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753
Q8JUX6
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5EY8_2_k12
0
-3.3
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176
P00431
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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SNAVQREDGSWLLDGLIAVPELKDTLGLRAVPEEEKGVYHTLSGMIMWLLGRLPQTGDITFWENWRLEVIDMDSKRIDKVLATKISNAVQREDGSWLLDGLIAVPELKDTLGLRAVPEEEKGVYHTLSGMIMWLLGRLPQTGDITFWENWRLEVIDMDSKRIDKVLATKISNAVQREDGSWLLDGLIAVPELKDTLGLRAVPEEEKGVYHTLSGMIMWLLGRLPQTGDITFWENWRLEVIDMDSKRIDKVLATKI
2PLS_2_k12
0
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s695
E9QYP0
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6X0J_2_k12
1
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5288834
Q14160
[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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5HL7_1_k12
0
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s726
Q9BS40
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C[C@@H](O)[C@H](N)C1NC(=Cc2ccc(O)cc2)C(=O)N1CC=O
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RRKWNKTGHAVRAIGRLSSLENVYIKADKQKNGIKANFKIRHNIEDGGVQLAYHYQQNTPIGDGPVLLPDNHYLSVQSKLSKDPNEKRDHMVLLEFVTAAGITLSKGEELFTGVVPILVELDGDVNGHKFSVSGEGEGDATYGKLTLKFICTTGKLPVPWPTLVTTLVQCFSRYPDHMKQHDFFKSAMPEGYIQERTIFFKDDGNYKTRAEVKFEGDTLVNRIELKGIDFKEDGNILGHKLEYNTRDQLTEEQIAEFKEAFSLFDKDGDGTITTKELGTVMRSLGQNPTEAELQDMINEVDADGDGTIDFPEFLTMMARK...
4IK5_1_k12
1
-7.9
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s125
P00374
[P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Branch1][Ring1][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][Branch1][NH0][CH2][CH0][Branch1][O][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][OH0][H][=CH...
NC1=C2NCN([C@@H]3O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]4O[C@@H](N5C=CC=C(C(N)O)C5)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3OP(=O)(O)O)C2NCN1
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VGSLNCIVAVSQNMGIGKNGDLPWPPLRNEFRYFQRMTTTSSVEGKQNLVIMGKKTWFSIPEKNRPLKGRINLVLSRELKEPPQGAHFLSRSLDDALKLTEQPELANKVDMVWIVGGSSVYKEAMNHPGHLKLFVTRIMQDFESDTFFPEIDLEKYKLLPEYPGVLSDVQEEKGIKYKFEVYEKND
2C2T_1_k12
1
-11.2
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679
A2SXS5
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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GLKAAQKTLFPLRSIDDVVRLFAAELGREEPDLVLLSLVLGFVEHFLAVNRVGLTYFPVADLSIIAALYARFTAQIRGAVDLSLYPREGGVSSRELVKKVSDVIWNSLSRSYFKDRAHIQSLFSFITGTKLDSSGVAFAVVGACQALGLRDVHLALSEDHAWVVFGPNGEQTAEVTWHGKGNEDRRGQTVNAGVAERSWLYLKGSYMRCDRKMEVAFMVCAINPSIDLHTDSLELLQLQQKLLWLLYDLGHLERYPMALGNLADLEELEPTPGRPDPLTLYHKGIASAKTYYRDEHIYPYMYLAGYHCRNRNVREALQAW...
5DB3_2_k12
0
-2.3
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s400
Q9LTA3
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CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]1O[C@@H](N2CNC3=C(N)NCNC32)[C@H](O)[C@@H]1O
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8AZP_1_k12
1
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s71
Q6P988
[NH0][Branch1][S][CH0][=Branch1][C][=OH0][CH2][CH2][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH3][Branch1][C][H][CH2][CH2][CH2][CH2][C@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][CH1][=OH0]
CCCCCC(=O)CCC(=O)NCCCC[C@H](N)C=O
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QKERLLDELTLEGVARYMQSERCRRVICLVGAGISTSAGIPDFRSPSTGLYDNLEKYHLPYPEAIFEISYFKKHPEPFFALAKELPGQFKPTICHYFMRLLKDKGLLLRCYTQNIDTLERIAGLEQEDLVEAHGTFYTSHCVSASCRHEYPLSWMKEKIFSEVTPKCEDCQSLVKPDIVFFGESLPARFFSCMQSDFLKVDLLLVMGTSLQVQPFASLISKAPLSTPRLLINKEKAGQSGGMDFDSKKAYRDVAWLGECDQGCLALAELLGWKKELEDLVRREHASIDAQRAAT
5G4C_2_k12
2
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s846
P0ABQ6
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CPTHADSLNNLANIKREQGNIEEAVRLYRKALEVFPEFAAAHSNLASVLQQQGKLQEALMHYKEAIRISPTFADAYSNMGNTLKEMQDVQGALQCYTRAIQINPAFADAHSNLASIHKDSGNIPEAIASYRTALKLKPDFPDAYCNLAHCLQIVCDWTDYDERMKKLVSIVADQLEKNRLPSVHPHHSMLYPLSHGFRKAIAERHGNLCLDKINVLHKPPYEHPKDLKLSDGRLRVGYVSSDFGNHPTSHLMQSIPGMHNPDKFEVFCYALSPDDGTNFRVKVMAEANHFIDLSQIPCNGKAADRIHQDGIHILVNMNGY...
4GZ6_1_k12
1
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54592392
P48499
[OH0][Branch1][#Branch2][P@@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][CH2][C@@H1][Branch1][C][CH3][OH0][H]
C[C@@H](O)COP(=O)(O)O
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2Y62_2_k12
0
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753
P05132
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7PR0_1_k12
0
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174
P18357
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3KLB_1_k12
0
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448009
P17931
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NC(CCO)(CCO)CCO
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VANRYDLMNDVMSLGIHRLWKDHFINKLDAGKRPNSTTPLNFIDVAGGSGDIAFGLLDHAESKFGDTESTMDIVDINPDMLKEGEKRAMEQGKYFKDPRVRFLVSNGEKLEEIDSDSKDIYTVSFGIRNFTDIQKGLNTAYRVLKPGGIFYCLEFSKIENPLMDFAYQQWAKVLPVMGSMIANDYDSYQYLVESIERFPDQETFKSMIEKAGFKSAGYESLTFGICAIHWGIKVNRYDLMNDVMSLGIHRLWKDHFINKLDAGKRPNSTTPLNFIDVAGGSGDIAFGLLDHAESKFGDTESTMDIVDINPDMLKEGEKRA...
4OBW_2_k12
0
-3
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s249
P00508
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CC1NC=C(COP(=O)(O)O)C(CN[C@@](C)(CC(=O)O)C(=O)O)=C1O
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SSWWSHVEMGPPDPILGVTEAFKRDTNSKKMNLGVGAYRDDNGKPYVLNCVRKAEAMIAAKKMDKEYLPIAGLADFTRASAELALGENSEAFKSGRYVTVQGISGTGSLRVGANFLQRFFKFSRDVYLPKPSWGNHTPIFRDAGLQLQAYRYYDPKTCSLDFTGAMEDISKIPEKSIILLHACAHNPTGVDPRQEQWKELASVVKKRNLLAYFDMAYQGFASGDINRDAWALRHFIEQGIDVVLSQSYAKNMGLYGERAGAFTVICRDAEEAKRVESQLKILIRPMYSNPPMNGARIASLILNTPELRKEWLVEVKGMAD...
1TAS_1_k12
1
-10.4
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29852
Q02127
[NH0][Branch1][P][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][Branch1][C][H][C@@H1][Branch1][C][CH3][CH3]
CC(C)NC(=O)Nc1ccccc1
TdPvVvEvEvAlQlQvKqTlIlEvAqIvTlKvAlIlNvYvMcAlKvRvRlIqGkAaLkLeTkIeEaRdDpTdGdMdGpDvYqIlEvTqGfIaPaLdNqAaKaVgSgSnEvLvLrInNvIqFrIdPpNpTdPvLfHnDqGaAhVfIyMhKyNpNrEgIgAgAgAtAnCtYfLaPdLfSdEpSdPpFpIdSpKpEvLdGdTrRsHvRrAsAqVlGrInSqEcVvThDqSmLkTmIwIiVqSgEsEvTrGsGwViSwViAhKhNnGnDdLiHgRtErLdTdEsEvArLvKsEvMvLsEvAvEd
TPVEEAQQKTIEAITKAINYMAKRRIGALLTIERDTGMGDYIETGIPLNAKVSSELLINIFIPNTPLHDGAVIMKNNEIAAAACYLPLSESPFISKELGTRHRAAVGISEVTDSLTIIVSEETGGVSVAKNGDLHRELTEEALKEMLEAE
8OHH_1_k12
2
-5.8
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s1104
P43813
[NH0][Branch1][C][H][CH0][=CH0][Branch1][=N][CH0][Branch1][Ring1][OH0][CH3][=CH1][CH1][=CH0][Ring1][Branch2][OH0][H][NH0][Branch1][C][H][CH0][Branch1][C][CH3][=CH0][Ring1][P][CH3]
COc1ccc(O)c2c1NC(C)=C(C)N2
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MTNIQTQLDNLRKTLRQYEYEYHVLDNPSVPDSEYDRLFHQLKALELEHPEFLTSDSPTQRVGAKPLSGFSQIRHEIPMLSLDNAFSDAEFNAFVKRIEDRLILLPKPLTFCCEPKLDGLAVSILYVNGELTQAATRGDGTTGEDITANIRTIRNVPLQLLTDNPPARLEVRGEVFMPHAGFERLNKYALEHNEKTFANPRNAAAGSLRQLDPNITSKRPLVLNAYGIGIAEGVDLPTTHYARLQWLKSIGIPVNPEIRLCNGADEVLGFYRDIQNKRSSLGYDIDGTVLKINDIALQNELGFISKAPRWAIAYKFPA
4UCV_2_k12
2
-6.5
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445395
O26223
[NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH0][=CH0][Ring1][#Branch2][NH0][Branch2][Ring1][=N][CH2][C@@H1][Branch2][Ring1][=Branch1][C@@H1][Branch1][P][C@@H1][Branch1][N][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][OH0][H][OH0][H][OH0][H][CH0][=CH0][Branch1]...
Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c1[nH]c(=O)[nH]c(=O)c1N2
EdNdQvTlLvEvTlIvLqNwRqKdSaVfRlKaYaKdDaRdPaVdEdKpEvKlIvDvKvLlIqRvAlGlMqApAfPdSfSvRvDpRlRsPfWkEdFkIdIkVdTqDdRqKvAlLlDcTqMlAlEvGqLdPpFvAnRvMsLsKnEvTaRrQiAkImVwViCkGgDqTcIvKsSpSvNpApWrFlLvDsCnSvArAsSvQvNsLsLsLsAsAqEsSvMvGqLkGhAkVhWwTaAaVqYpPpYdPvDsRsIqEvIsVvRcKvEsLvRvLdPdDpHrIiMtPtLgNtViImPgVmGhYhPhMpQdKdEdTgPgKdNdKpYdNdVc...
ENQTLETILNRKSVRKYKDRPVEKEKIDKLIRAGMAAPSSRDRRPWEFIIVTDRKALDTMAEGLPFARMLKETRQAIVVCGDTIKSSNAWFLDCSAASQNLLLAAESMGLGAVWTAVYPYPDRIEIVRKELRLPDHIMPLNVIPVGYPMQKETPKNKYNVQQIHHNGWENQTLETILNRKSVRKYKDRPVEKEKIDKLIRAGMAAPSSRDRRPWEFIIVTDRKALDTMAEGLPFARMLKETRQAIVVCGDTIKSSNAWFLDCSAASQNLLLAAESMGLGAVWTAVYPYPDRIEIVRKELRLPDHIMPLNVIPVGYPMQKE...
3M5K_1_k12
1
-10.9
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8172
A6TAP7
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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7BRD_5_k12
0
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s682
P97438
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NC1=C2NCN([C@@H]3O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]3OP(=O)(O)O)C2NCN1
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2OK7_1_k12
1
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753
Q5R5H1
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7KDA_4_k12
0
-2.6
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8117
O95180
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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6DND_1_k12
0
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985
P19793
[CH2][Branch1][N][CH2][CH2][CH2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
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SANEDMPVERILEAELAVEPKTETYVEANDPVTNICQAADKQLFTLVEWAKRIPHFSELPLDDQVILLRAGWNELLIASFSHRSIAVKDGILLATGLHVHRNSAHSAGVGAIFDRVLTELVSKMRDMQMDKTELGCLRAIVLFNPDSKGLSNPAEVEALREKVYASLEAYCKHKYPEQPGRFAKLLLRLPALRSIGLKCLEHLFFFKLIGDTPIDTFLMEMLEAP
7A77_2_k12
2
-7
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174
P9WN93
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6PI8_1_k12
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6VJ6_1_k12
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P29498
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1VYG_1_k12
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Q14680
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s755
O95696
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CN1CC(C2C=CC=CN2)=C(n2cccc2)N1
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5PO5_2_k12
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753
P07983
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5A8O_1_k12
0
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174
P29473
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3BO9_2_k12
0
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s615
P80457
[NH0][Branch1][C][H][CH0][Branch2][Ring2][=C][CH2][CH0][=CH0][Branch1][=Branch2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH0][Branch1][C][CH3][=CH0][Branch2][Ring1][Ring2][CH2][C@H1][C@H1][Branch1][Ring1][CH2][CH3][C@@H1][Branch1][C][CH3][CH0][=Branch1][C][=OH0][NH0][Ring1][=Branch2][H][NH0][Ring2][Ring1][#Branch1][H...
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MQDAITAVINSADVQGKYLDGAAMDKLKSYFASGELRVRAASVISANAATIVKEAVAKSLLYSDVTRPGGNMYTTRRYAACIRDLDYYLRYATYAMLAGDASILDERVLNGLKETYNSLGVPISSTVQAIQAIKEVTASLVGADAGKEMGVYLDYICSGLS
4PO5_1_k12
1
-10.3
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445318
P51570
[C@@H1][Branch1][#Branch2][OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][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][Ring2][Ring1][Branch2]
CCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
SdPlAlLvPvAlFlLvLvClSlTvLvLlVvIvKvMlYvVvVlAvIvIvTlGvQvVcRcLlRvKvKlAaFdAcNdPqEvDvAnLcRvHrGpGhPnQvYsCpRhSdDdPpDlVsEvRlCsLvRvAlHsRvNlDsMcEvTqIsYvPlFcLnFvLlGlFnVvYlSsFvLvGdPdNdPnFvVvAnWnMvHlFsLvVlFlLsVvGlRsVvAqHlTvVcAcYrLnGvKvLpRdApPpIsRnSvVvTsYsTvLrAnQcLpPsCsAvSvMsAvLvQvIvLvWvEvAvAvRvHvLd
SPALPAFLLCSTLLVIKMYVVAIITGQVRLRKKAFANPEDALRHGGPQYCRSDPDVERCLRAHRNDMETIYPFLFLGFVYSFLGPNPFVAWMHFLVFLVGRVAHTVAYLGKLRAPIRSVTYTLAQLPCASMALQILWEAARHL
6VL4_2_k12
0
-4.6
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169452752
P0DTC1
[NH0][Branch1][=Branch1][CH0][=Branch1][C][=OH0][CH3][C@H1][Branch2][Ring1][C][CH0][Branch1][=C][NH0][Branch1][C][H][NH0][Branch1][=Branch1][CH0][Branch1][C][CH3][=OH0][H][=OH0][CH2][CH0][=CH0][Branch1][Branch1][CH2][Ring2][Ring1][C][CH1][=CH1][CH1][=CH1][Ring1][#Branch1]
CC(=O)NNC(=O)[C@@H]1Cc2ccccc2CN1C(C)=O
SdGaFdRdKqMdAaFpPdScGpKlVfElGlCqMwVkQwVkTaCaGdThTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVsIlCdTdSvEvDcMqLqNpPhNpYsEvDvLsLcIvRpKdSdNqHvNrFiLwViQgAqGpNpVdQtLwRrVfIdGdHwSdMdQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsThPfKaYeKdFfVdRaIdQdPfGlQaTkFwSkVwLqAfCdYaNrGrSgPtSdGdViYgQmCwAtMqRfPnNlFrTwItKqGdSdFhLdNpGrSrCfGqStVwGtFwNdIdDdYpDgCyViShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
7GCP_2_k12
2
-6.8
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174
P37028
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
EdSpTdPpIvQlQvLvLvEvHvFlLlRvQvLlQvRvKlDvPvHvGqFpFqAaFdPwVdTdDcAvInApPpGcYlSvMvIfIqKpHdPeMaDgFsGpTvMlKnDvKcIsVvAvNvEvYdKpSdVvTvEsFsKlAvDrFlKlLsMnClDvNsAqMcTrYrNdRdPcDpTdVpYsYvKvLsAsKvKvIsLnHvAvGsFvKvMvMvSvKvEd
ESTPIQQLLEHFLRQLQRKDPHGFFAFPVTDAIAPGYSMIIKHPMDFGTMKDKIVANEYKSVTEFKADFKLMCDNAMTYNRPDTVYYKLAKKILHAGFKMMSKE
6UZF_2_k12
0
-2.4
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,1,0,0,0,0,1,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
311
Q8DIF8
[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
RdKqPfNaIeIeFeIaMaAaDaDqLaGaWqGcEaLdGvSvYsGpNdTpFqNfEdTqPpNlLvDvRvLlSqAqQqGaMeRwFeTsQfAeYwAqAlAaPlVhSlPlTsRlAcScIqMfTaGlQdYrPsAlRlVqGvInTrDyFfLdPdEaDpEvKqTdDpRfWaLrDaPlTvKpYgVlTtLlNqEnAlLvSvAvSlGfYaHqTeGeIeVqGeKeWdHsLrDdTqDpFlKvLpNpKcGrGpPpKvAvHnGpFhNpEyVyIhGqTyEfSsEhYdIqAvDqGwDdYqFfFpPvYtSvKrIgAvSnFpDvKdGdTdAhNrEhYgLn...
RKPNIIFIMADDLGWGELGSYGNTFNETPNLDRLSAQGMRFTQAYAAAPVSPTRASIMTGQYPARVGITDFLPEDEKTDRWLDPTKYVTLNEALSASGYHTGIVGKWHLDTDFKLNKGGPKAHGFNEVIGTESEYIADGDYFFPYSKIASFDKGTANEYLTDRQCAEANAFITRNREKPFFLYLSLYSVHTRLEAPVQLVEKYKQKFDQKYGTGKAEQFFANNVRHESAQRDNPWLAAMLESIDTGVGGIMKTLRETGLAENTIIVFFSDNGGAGKAGNNAHLRAGKTWLYEGGIREPLIVSWPGKIKGNTVNDNPVTSL...
7STV_1_k12
2
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447053
P15469
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C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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3WCU_3_k12
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753
P07445
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4Q1O_3_k12
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s27
P61432
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6CDF_1_k12
1
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753
239735
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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GELKAIAQELKAIAYELKAIAKEDKAIAQGGELKAIAQELKAIAKELKAIAWEHKAIAQG
3R48_2_k12
0
-3
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753
A4Q8F7
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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YPVKPEEMDWSELYPEFAQVEFADIGCGYGGLLVELSPLFPDTLILGLEIRVKVSDYVQDRIRALRAAPAGGFQNIACLRSNAMKHLPNFFYKGQLTKMFFLFPDIISPTLLAEYAYVLRVGGLVYTITDVLELHDWMCTHFEEHPLFERVPLEDLSEDPVVGHLGTSTEEGKKVLRNGGKNFPAIFRRIQDPVLQ
3CKK_1_k12
0
-3.6
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5280445
P61823
[CH1][=CH0][OH0][CH0][Branch1][P][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][CH0][Branch1][Ring1][OH0][H][=CH1][Ring1][#Branch2][=CH1][CH0][=Branch1][C][=OH0][CH0][Ring1][P][=CH0][Branch1][Ring1][OH0][H][CH1][=CH0][Ring2][Ring1][#Branch1][OH0][H]
O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
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CPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNP
4DEW_1_k12
2
-5.3
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679
P0A2K1
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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6XOY_1_k12
0
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176
P13254
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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2GWD_1_k12
0
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174
P00918
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7MRA_1_k12
0
-2.5
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445184
Q91MA7
[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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PGATLCLGHHAVPNGTLVKTITDDQIEVTNATELVQSSSTGKICNNPHRILDGIDCTLIDALLGDPHCDVFQNETWDLFVERSKAFSNCYPYDVPDYASLRSLVASSGTLEFITEGFTWTGVTQNGGSNACKRGPGSGFFSRLNWLTKSGSTYPVLNVTMPNNDNFDKLYIWGVHHPSTNQEQTSLYVQASGRVTVSTRRSQQTIIPNIGSRPWVRGLSSRISIYWTIVKPGDVLVINSNGNLIAPRGYFKMRTGKSSIMRSDAPIDTCISECITPNGSIPNDKPFQNVNKITYGACPKYVKQNTLKLATGMRNVPEKQ
3SDY_3_k12
0
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11949646
Q4LAB0
[ClH0][CH0][=CH0][Branch2][Ring1][Ring2][CH2][CH0][=CH1][CH1][=CH0][Branch1][=Branch2][OH0][C@H1][CH2][CH2][OH0][CH2][Ring1][Branch1][CH1][=CH1][Ring1][N][CH1][=CH0][Branch2][Ring1][Branch2][C@@H1][OH0][C@H1][Branch1][Ring2][CH2][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Ring1][=N][OH0]...
OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(O[C@H]4CCOC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
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7Y0B_2_k12
2
-6.9
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444205
C9E1R8
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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2DW1_2_k12
0
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21138
P28037
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CC(C)NC[C@@H](O)COc1cccc2ccccc12
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3MJN_2_k12
2
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s579
P54753
[NH0][Branch1][C][H][CH1][CH0][=Branch2][Ring1][#Branch1][=CH0][Branch1][=N][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][NH0][Branch1][C][H][CH2][Ring1][S][CH1][=CH1][CH0][Branch1][#Branch2][NH0][Branch1][=Branch1][CH0][=Branch1][C][=OH0][CH3][H][=CH1][Ring2][Ring1][#Branch1]
CC(=O)NC1=CC2NCNC(Nc3ccccc3)=C2C=C1
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5L6P_2_k12
1
-8
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50990897
Q08638
[C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][CH2][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring1][S]
N[C@@H]1C[C@H](O)[C@@H](CO)O[C@H]1O
EdSwAlWqGaPaAaAvTfIqAdArRqQwShAcTlGqTpKvTdDtTdPgIvQlKlVgPqQfSdIkSdVkVgTfAlEvEqMcAvLfHfQvPdKfSfVvKlErAsLcSqYfTpPfGqVwSaVsGcTqRfGfAlSaNdTlYdDsHfLiIaIgRlGqFhAgAfEpGpQsSaQhNaNeYaLeNpGlLhKtLqQdGaNdFhYsNgDgAdVgIdDgPsYqMqLfErRmAkEmIwMtRfGaPfVrScVlLrYhGaKfSdSmPgGtGtLyLiNyMtVrSgKhRaPaTdTpEaPwLwKwEkVwQkFwKkAaGwTpDqSgLkFtQkTiGwFi...
ESAWGPAATIAARQSATGTKTDTPIQKVPQSISVVTAEEMALHQPKSVKEALSYTPGVSVGTRGASNTYDHLIIRGFAAEGQSQNNYLNGLKLQGNFYNDAVIDPYMLERAEIMRGPVSVLYGKSSPGGLLNMVSKRPTTEPLKEVQFKAGTDSLFQTGFDFSDSLDDDGVYSYRLTGLARSANAQQKGSEEQRYAIAPAFTWRPDDKTNFTFLSYFQNEPETGYYGWLPKEGTVEPLPNGKRLPTDFNEGAKNNTYSRNEKMVGYSFDHEFNDTFTVRQNLRFAENKTSQNSVYGYGVCSDPANAYSKQCAALAPADKG...
1QFF_5_k12
0
-3.7
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s86
Q498M4
[CH2][Branch1][S][CH2][C@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][CH0][=Branch1][C][=OH0][OH0][H][CH2][NH0][Branch1][=C][CH1][Branch1][=Branch1][NH0][Branch1][C][CH3][H][NH0][Branch1][C][CH3][H][H]
CNC(NC)NCCC[C@H](N)C(=O)O
VdKfPwNdYwAdLfKdFdTkLaAfGdHdTqKfAfVkSqSeVwKeFaSqPlNvGlEqWwLiAwStSfSwAqDsKqLkIiKwIiWaGgArYpDrGrKhFtEdKdTiIaShGdHdKpLgGgIwSrDdVkAeWaSaSnDvSrNqLwLmVwStAwSfDqDvKqTwLiKfIiWaDrVvSvSvGsKdCgLpKdTiLqKhGdHgSpNgYgVwFhCeCkNyFaNaPnQvSrNqLwImVwStGwSfFqDsEcSwViRwIiWaDgVpKvTpGsKdCtLpKdTiLaPnAhHgSdDgPgVwSqAyVwHeFaNaRnDrGrSqLwIiVwSiSfSf...
VKPNYALKFTLAGHTKAVSSVKFSPNGEWLASSSADKLIKIWGAYDGKFEKTISGHKLGISDVAWSSDSNLLVSASDDKTLKIWDVSSGKCLKTLKGHSNYVFCCNFNPQSNLIVSGSFDESVRIWDVKTGKCLKTLPAHSDPVSAVHFNRDGSLIVSSSYDGLCRIWDTASGQCLKTLIDDDNPPVSFVKFSPNGKYILAATLDNTLKLWDYSKGKCLKTYTGHKNEKYCIFANFSVTGGKWIVSGSEDNLVYIWNLQTKEIVQKLQGHTDVVISTACHPTENIIASAALENDKTIKLWKSDC
6OI2_1_k12
2
-5.4
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5288834
Q32ZE1
[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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MLKKKQLTVLDLHPGAGKTRRVLPEIVREAIKKRLRTVILAPTRVVAAEMEEALRGLPVRYMTTAVNVTHSGTEIVDLMCHATFTSRLLQPIRVPNYNLNIMDEAHFTDPSSIAARGYISTRVEMGEAAAIFMTATPPGTRDAFPDSNSPIMDTEVEVPERAWSSGFDWVTDHSGKTVWFVPSVRNGNEIAACLTKAGKRVIQLSRKTFETEFQKTKNQEWDFVITTDISEMGANFKADRVIDSRRCLKPVILDGERVILAGPMPVTHASAAQRRGRIGRNPNKPGDEYMYGGGCAETDEGHAHWLEARMLLDNIYLQDG...
7G9X_3_k12
0
-3.9
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P24627
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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