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
444205
P03437
[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
AdPdVwPdVfTpKdLwVdCaDdGqDvTvYqKkCiTkAtYqLtDdYdGdDpGsKpWdViAdQmWdDgThAdVdFdHdTdTdAdPdVfPdVfTdKdLwVdCdDdGqDvTvYqKkCiTkAtYfLtDdYdGdDpGrKpWdViAdQmWdDgThAdVdFdHdTd
APVPVTKLVCDGDTYKCTAYLDYGDGKWVAQWDTAVFHTTAPVPVTKLVCDGDTYKCTAYLDYGDGKWVAQWDTAVFHT
6A87_3_k12
2
-5
[0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
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[0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
753
P0ABU0
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
MdIdYaPdDdEvAcMvLlYlApPdVwEdWwHdDwCpSqEpGpFaEdDqIwRtYwEiKdStTpDqGaIeAiKeIiTeIgNeRdPvQvVqRqNsAaFdRaPpLsTsVlKvEvMvIvQvArLlAvDvAsRlYpDpDvNrIhGaVeIyIeLqTaGyApGdDqKaAhFrCySaGyGhDdQpKvVqRaGdDpYpGaGaYgKqDdDpSvGgVdHgHdLpNcVvLvDvFvQlRvQsIqRlTlCrPlKhPaVyVeAyMqVtAgGhYeSqIeGaGnGsHqVlLvHrMlMsCgDpLaTyIeAyAeDqNrAyIkFdGaQyTcGcPvKvVvGv...
MIYPDEAMLYAPVEWHDCSEGFEDIRYEKSTDGIAKITINRPQVRNAFRPLTVKEMIQALADARYDDNIGVIILTGAGDKAFCSGGDQKVRGDYGGYKDDSGVHHLNVLDFQRQIRTCPKPVVAMVAGYSIGGGHVLHMMCDLTIAADNAIFGQTGPKVGSFDGGWGASYMARIVGQKKAREIWFLCRQYDAKQALDMGLVNTVVPLADLEKETVRWCREMLQNSPMALRCLKAALNADCDGQAGLQELAGNATMLFYMTEEGQEGRNAFNQKRQPDFSKFKRNPMIYPDEAMLYAPVEWHDCSEGFEDIRYEKSTDGIA...
4I42_4_k12
0
-3.3
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174
P16201
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
AdGlKaIfPeHeVeLeVeIaMaDaGfVaGfHdRdEpAdIdEpDqNfAlFlLvAvAfKdTqPvNlLvTvAvMqKvAvKpHaPaNkSfLwIeSfGqSdGdEvDlVqGqLhPhDpGfQqMfGhNhSlElVsGlHlMlNlLlGqAqGlRaVrLdYnQdDpFlTnRvIlTvKvDcIvRvTvGvAvFnFlEvHqEpVvLlVvDqAqVlEvKqAlKvAvAlGvGhAaVeHeIeMeGeLaLqSdEcGlGsVpHfSfHhElDvHsIvVlAvMsCvEvLsAnLvKvRvGvAgKqVyYeLyHeAyFaLyDeGcRqDsTdPnPqRaSdAcQp...
AGKIPHVLVIMDGVGHREAIEDNAFLAAKTPNLTAMKAKHPNSLISGSGEDVGLPDGQMGNSEVGHMNLGAGRVLYQDFTRITKDIRTGAFFEHEVLVDAVEKAKAAGGAVHIMGLLSEGGVHSHEDHIVAMCELALKRGAKVYLHAFLDGRDTPPRSAQPSLEKLDALFAQYEGKGRIATMIGRYFAMDRDNRWDRVEQAYRLLTEGEAVRTATTAVEGLELAYAANENDEFVKATRIGEIAKVQDGDSVVFMNFRADRAREITRAFVEKDFAGFERKVVPNLSKFVMLTRYQASIDAPVAYMPEELKNSLGEYLSSLG...
5VPU_1_k12
0
-2.5
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s184
P0DOX7
[C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][C@@H1][Branch1][Ring2][OH0][CH2][CH3][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Ring1][S][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]
CCO[C@@H]1O[C@@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
EdGfRaVkQdHkFdTkGdYkIaEdDfGqRfGwIfFkYkSkLfPwDwMdKaQqGqDkIkIkYkAkSaMkQaNfTdGaGaNqLfDwPkLkVkGfIkMdAqEdEdIdDdPpAcVvSvLlGvQvVlLlEvKdNvDpLsIcSvEvLvTvAvVvArDvRvIpFgLvGdWmDfDiDrGnGhKcGvYsSlAnSmLdEmFdTgIdPhRhDtGgTmYmHmImFiAiGgSgTdIwTaNaQlRaLdDvKdFgQrPtTdYrTtTiGhSmFiQmLmImLmGtLiNpAdPpQvVnIsSvGvEdGgEdPgEdGdEdVdFgAmSdLgAdSdKvPdEd...
EGRVQHFTGYIEDGRGIFYSLPDMKQGDIIYASMQNTGGNLDPLVGIMAEEIDPAVSLGQVLEKNDLISELTAVADRIFLGWDDDGGKGYSASLEFTIPRDGTYHIFAGSTITNQRLDKFQPTYTTGSFQLILGLNAPQVISGEGEPEGEVFASLASKPEAHVQELEIRLDKDTRYLTQHTRNLQPGDTFHALVEPIGEAPLPRLRLTDSGGKPLAFGLIDQPGESVELNYTCDQDICELVVHVDGTDGQKDSGEAVYRLLVGINAGSSVFLESDLVTVGLAVDQIVGVDQRSENFSVVGTLKLSWHDPKLGFSPDQCGC...
6V4S_1_k12
0
-4.9
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78432
P01008
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H]
OCC(CO)CO
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2PPE_2_k12
0
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767
Q9L4P2
[CH0][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][H]
O=C(O)O
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7RPB_2_k12
0
-2.1
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137349424
P09958
[NH0][Branch1][Branch1][CH2][CH2][CH1][=OH0][CH2][CH2][NH0][Branch1][Branch1][CH2][CH2][CH1][=OH0][CH2][CH2][Ring1][=C]
O=CCCN1CCN(CCC=O)CC1
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6HLE_2_k12
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753
P00918
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7JNV_3_k12
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4369386
P00690
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C[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1N
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1PIG_1_k12
0
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176
Q8PYZ1
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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4D3B_2_k12
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177
P56653
[CH1][=Branch1][C][=OH0][CH3]
CC=O
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IEELLRKILEDDARHVAELEDIEKWLIEELLRKILEDDARHVAELEDIEKWL
5WLL_1_k12
0
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753
O33877
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4HS8_1_k12
0
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8172
P9WIL5
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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4DWH_2_k12
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65309
P00749
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1NSD_1_k12
1
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s609
Q04609
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5ZWH_1_k12
1
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s27
P19549
[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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PVWKDADTTLFCASDAKAYETEVHNVWATHACVPTDPNPQEIHLENVTENFNMWKNNMVEQMHEDIISLWDQSLQPCVKLTGGSVIKQACPKISFDPIPIHYCTPAGYVILKCNDKNFNGTGPCKNVSSVQCTHGIKPVVSTQLLLNGSLAEEEIIIRSENLTNNAKTIIVHLNKSVEINCTRPSNGGDIRKAYCEINGTKWNKVLKQVTEKLKEHFNNKTIIFQPPSGGDLEITMHSFNCRGEFFYCNTTQLFNNTCKGCNGTITLPCKIKQIINMWQGTGQAMYAPPIDGKINCVSNITGILLTRDGGANNTSNETFR...
8GD3_4_k12
0
-4.7
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176
P07900
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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5DR3_4_k12
0
-2.4
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s575
P0DV45
[C@H1][Branch2][Ring1][C][CH2][CH2][S@@][=Branch1][C][=OH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][Branch1][O][CH2][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][NH0][Branch2][Ring1][=C][CH0][=Branch1][C][=OH0][C@@H1][Branch1][P][NH0][Branch1][=N][CH0][Branch1][=Branch2][NH0][CH2]...
CC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@H](CCc1ccccc1)CCS(=O)(=O)c1ccccc1
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VEIPSSFDSRKKWPRCKSIATIRDQSRCGSCWAFGAVEAMSDRSCIQSGGKQNVELSAVDLLSCCESCGLGCEGGILGPAWDYWVKEGIVTGSSKENHAGCEPYPFPKCEHHTKGKYPPCGSKIYKTPRCKQTCQKKYKTPYTQDKHRGKSSYNVKNDEKAIQKEIMKYGPVEAGFTVYEDFLNYKSGIYKHITGETLGGHAIRIIGWGVENKAPYWLIANSWNEDWGENGYFRIVRGRDECSIESEVTAGRIN
3S3Q_1_k12
1
-7.1
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174
P53738
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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MKFLTTNFLKCSVKACDTSNDNFPLQYDGSKCQLVQDESIEFNPEFLLNIVDRVDWPAVLTVAAELGNNALPPTKPSFPSSIQELTDDDMAILNDLHTLLLQTSIAEGEMKCRNCGHIYYIKNGIPNLLLPPHLVH
2J6A_1_k12
0
-2
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s2
Q76KB1
[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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PQLHNGLDFSAKVIQGSLDSLPQEVRKFVEGNAQLCQPEYIHICDGSEEEYGRLLAHMQEEGVIRKLKKYDNCWLALTDPRDVARIQSKTVIITQEQRDTVPIPKSGQSQLGRWMSEEDFEKAFNARFPGCMKGRTMYVIPFSMGPLGSPLAKIGIELTDSPYVVASMRIMTRMGTSVLEALGDGEFIKCLHSVGCPLPLKKPLVNNWACNPELTLIAHLPDRREIISFGSGYGGNSLLGKKCFALRIASRLAKEEGWLAEHMLILGITNPEGKKKYLAAAFPSACGKTNLAMMNPTLPGWKVECVGDDIAWMKFDAQGN...
5FH2_1_k12
2
-5.2
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s658
A7LXU3
[CH1][NH0][Branch2][Ring1][=Branch1][C@H1][Branch1][Ring2][CH2][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Ring1][=N][OH0][H][CH1][=CH0][Branch1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][NH0][Ring2][Ring1][Branch2][H]
OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)C2NC(c3ccccc3)=CN21
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DYVLYKDATKPVEDRVADLLGRMTLAEKIGQMTQIERLVATPDVLRDNFIGSLLSGGGSVPRKGATAKEWQDMVDGFQKACMSTRLGIPMIYGIDAVHGQNNVYGATIFPHNVGLGATRDPYLVKRIGEATALEVRATGIQYAFAPCIAVCRDPRWGRCYESYSEDRRIVQSMTELIPGLQGDVPKDFTSGMPFVAGKNKVAACAKHFVGDGGTVDGINENNTIINREGLMNIHMPAYKNAMDKGVSTVMISYSSWNGVKMHANQDLVTGYLKDTLKFKGFVISDWEGIDRITTPAGSDYSYSVKASILAGLDMIMVPNK...
1LQ2_3_k12
1
-9.5
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8117
B1WUG7
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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TDTKIYFDASNLPAEWGTTKTVYCHLYAVAGDDLPETSWQGKAEKCKKDTATGLYYFDTAKLKSADGTNHGGLKDNADYAVIFSTIDTKSQSHQTCNVTLGKPCLGDTIYLTGGTVENTEDSSKRDFAATWKNNSDNYGPKAAITSLGHVTEGRFPIYLSRAEMVAQAIFNWAVKNPKNYTPETVADICAQVEAEPMDVYNAYAEMYATELADPAAYPDCAPLTTVATLLGVDPS
7RAW_2_k12
0
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70931
D5ANZ3
[CH2][Branch1][=Branch2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH3][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH3]
COCCOCCOCCOCCOCCOC
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SGIPHDHYEPKTGIEKWLHDRLPIVGLVYDTIMIPTPKNLNWWWIWGIVLAFTLVLQIVTGIVLAMHYTPHVDLAFASVEHIMRDVNGGWAMRYIHANGASLFFLAVYIHIFRGLYYGSYKAPREITWIVGMVIYLLMMGTAFMGYVLPWGQMSFWGATVITGLFGAIPGIGPSIQAWLLGGPAVDNATLNRFFSLHYLLPFVIAALVAIHIWAFHTTGNNNPTGVEVRRTSKADAEKDTLPFWPYFVIKDLFALALVLLGFFAVVAYMPNYLGHPDNYVQANPLSTPAHIVPEWYFLPFYAILRAFAADVWVVILVDGL...
1ZRT_3_k12
0
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753
P07240
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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8DUZ_1_k12
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444205
P00639
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2A3Z_3_k12
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s48
A7MN07
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5O8H_1_k12
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s654
P06968
[CH0][Branch2][Ring1][O][CH0][Branch2][Ring1][=Branch1][NH0][Branch1][C][H][C@@H1][Branch1][=Branch2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH0][=Branch1][C][=OH0][OH0][H][=OH0][=CH1][CH1][=CH0][Branch2][Ring2][Branch1][CH2][CH2][C@@H1][CH2][CH0][=CH0][Branch2][Ring1][Branch1][NH0][Branch1][C][H][CH1][Branch1][=Bra...
NC1NC(=O)C2=C(NC[C@H](CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)C2)N1
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MISLIAALAVDRVIGMENAMPWNLPADLAWFKRNTLDKPVIMGRHTWESIGRPLPGRKNIILSSQPGTDDRVTWVKSVDEAIAACGDVPEIMVIGGGRVYEQFLPKAQKLYLTHIDAEVEGDTHFPDYEPDDWESVFSEFHDADAQNSHSYCFEILERR
1RX6_1_k12
1
-9.1
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s736
Q15303
[CH0][Branch2][Ring1][=N][NH0][Branch1][C][H][NH0][Branch2][Ring1][Ring2][CH2][CH0][=CH0][Branch1][Ring1][OH0][H][CH0][Branch1][C][ClH0][=CH1][CH0][Branch1][C][ClH0][=CH1][Ring1][#Branch2][H][=Branch1][C][=OH0][CH0][=CH0][CH0][=Branch1][#Branch2][=CH1][CH1][=CH0][Branch1][C][BrH0][CH2][Ring1][#Branch1][NH0][Branch1][C]...
CC1=CC(C(=O)NNCc2cc(Cl)cc(Cl)c2O)=C2CC(Br)=CC=C2N1
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3DHO_1_k12
1
-8
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s421
P50900
[C@H1][Branch2][Ring1][Branch1][CH2][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][Branch2][Ring1][Ring1][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][=Branch2][OH0][CH2][CH2][NH0][Branch1][C][H][H][OH0][H][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2...
CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCC)CO[P@](=O)(O)OCCN
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KLPYPESADVITANMLKLTDLTPDDRKRFLLKNLVTHLHQFVRETSLTTQEWEETIFFLTATGQKCTPLRQEFILLSDVLGVSALVDAINNPPVHGGTESSVLGPFYTDDSPDLQNGDSIASEDKGDYMYVEGRVLSTDGTPVPNATIETWETDGHGFYDTQYAVRDKPDCRGRVHADKDGHFGYRAVVPVAYPIPGDGPVGNLLLATGRHNMRPNHLHMMVEAPGFRKLTSAWYPEGDEWLESDAVFGVKKSLVVGLSEVRDEAEARKRGFPKGGSFKLLHRDIILVPEKLPYPESADVITANMLKLTDLTPDDRKRFL...
8R2W_1_k12
2
-6.8
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679
Q8JUX6
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
SdGaFdRdKqMdAaFdPdScGvKlVfElGlCqMwVkQwVkTaCaGdTpTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVsIqCpTdSvEvDcMlLqNpPdNpYsEvDvLsLcIvRvKdSdNqHvNrFiLwViQgAdGpNnVdQtLfRrVfIdGdHwSdMdQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsThPfKaYeKdFfVdRaIdQdPaGlQaTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQiCwAtMlRfPnNlFrTwIiKqGdSdFhLdNpGrSrCfGqSiVwGtFwNdIdDdYpDgCyViShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
7GEQ_1_k12
0
-2.7
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174
P00760
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
NdVdPkHdKkSdSwLaPqEqGfIdRaPqGfTkVkLkRkIwRkGwLaVqPaPqNpAfSaRkFkHwVkNfLqLaClGdEdEdGcSgDwAtAqLwHiFwNmPqRgLpDnTvSfEwVtVwFiNwStKgEdQpGnSdWiGdRdEiEdRtGwPdGtVhPlFhQhRhGgQgPiFkEmVwLmIfIgAdShAqDfGfFtKfAiVdViGdDpAdQtYtHdHtFgRgHtRpLdPgLrAsRsVgRiLmViEiViGdGgDrViQgLtDpSdViRdIiFdVdPkHdKkSdSwLqPqEvGfIdRaPqGfTkVkLkRkIwRkGfLaVqPaPqNpAf...
NVPHKSSLPEGIRPGTVLRIRGLVPPNASRFHVNLLCGEEGSDAALHFNPRLDTSEVVFNSKEQGSWGREERGPGVPFQRGQPFEVLIIASADGFKAVVGDAQYHHFRHRLPLARVRLVEVGGDVQLDSVRIFVPHKSSLPEGIRPGTVLRIRGLVPPNASRFHVNLLCGEEQGSDAALHFNPRLDTSEVVFNSKEQGSWGREERGPGVPFQRGQPFEVLIIASADGFKAVVGDAQYHHFRHRLPLARVRLVEVGGDVQLDSVRIF
7TKZ_3_k12
0
-2.6
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8117
P15207
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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VADLKAFSKHIYNAYLKNFNMTKKKARSILTAPFVIHDIETLWQAEKVWGLPPYKEISVHVFYRCQCTTVETVRELTEFAKSIPSFSSLFLNDQVTLLKYGVHEAIFAMLASIVNKDGLLVANGSGFVTREFLRSLRKPFSDIIEPKFEFAVKFNALELDDSDLALFIAAIILCGDRPGLMNVPRVEAIQDTILRALEFHLQANHPDAQYLFPKLLQKMADLRQLVTEHAQMMQRIKKTETETSLHPLLQEIYKD
5U3U_4_k12
0
-2.1
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17473
Q14376
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1I3K_3_k12
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24139
825906
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4XLE_4_k12
2
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174
P9WG57
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3ZW5_1_k12
0
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753
P48598
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4XFS_2_k12
0
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174
P30376
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5PTG_1_k12
0
-2.4
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92249
P11838
[CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH1][CH1][=CH0][CH0][=Branch1][Ring2][=CH1][Ring1][=Branch2][OH0][CH0][=Branch1][C][=OH0][CH1][=CH0][Ring1][Branch2][CH3]
Cc1cc(=O)oc2cc(N)ccc12
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5EFK_3_k12
0
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Q95M18
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s615
P15693
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4TKF_1_k12
1
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60196226
P0C794
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CCC(CC)O[C@@H]1C[C@@H](C(=O)O)C[C@H](N)[C@H]1NC(C)=O
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4CPM_4_k12
2
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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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7G9R_3_k12
0
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5232593
Q9ZAG3
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1]
C1=CNCN1
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5AIF_1_k12
0
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447315
P0DTC1
[C@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][CH0][=Branch1][C][=OH0][OH0][H]
O=C(O)[C@@H](O)[C@@H](O)C(=O)O
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5M9V_1_k12
0
-3.4
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828139
Q8JUX6
[CH0][Branch1][#Branch2][NH0][Branch1][=Branch1][CH0][Branch1][C][CH3][=OH0][H][=CH1][CH0][Branch1][=C][NH0][Branch1][#Branch2][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][H][H][=CH1][CH1][=CH1][Ring2][Ring1][C]
CC(=O)Nc1cccc(NC(N)=O)c1
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PSYRVKRMDIAKNDEECVVNAANPRGLPGDGVCKAVYKKWPESFKNSATPVGTAKTVMCGTYPVIHAVGPNFSNYTESEGDRELAAAYREVAKEVTRLGVNSVAIPLLSTGVYSGGKDRLTQSLNHLFTAMDSTDADVVIYCRDKEWEKKISEAIQMRT
7H77_3_k12
2
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8117
Q8CHT0
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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4RVO_5_k12
0
-3
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445318
O52538
[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]
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7DJ2_2_k12
2
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5288834
P02594
[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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SEEELREQFRVEDKDGNGYISAAELRIVMTNRGEPLTDEEVDELHRETDIDGDGQVNYEEFVQRMT
7VUR_1_k12
0
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984
P02699
[CH2][Branch1][=Branch2][CH2][CH2][CH2][CH2][CH2][CH2][CH1][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
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4J4Q_1_k12
0
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s756
Q59523
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8JOO_2_k12
1
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174
P56463
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6DPI_1_k12
0
-3
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s103
P23660
[C@@H1][Branch2][Ring1][=C][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][OH0][C@@H1][Branch2][Ring2][C][NH0][CH0][=CH0][Branch2][Ring1][Branch1][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH1][Branch1]...
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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MIVVFVGTAGSGKTTLTGEFGRYLEDNYKVAYVNLDTGVKELPYEPSIDVREFVTVEEIMREGYGPNGAIVESYDRLMEKFNEYLNKILRLEKENDYVLIDTPGQMETFLFHEFGVRLMENLPYPLVVYISDPEILKKPNDYCFVRFFALLIDLRLGATTIPALNKVDLLSEEEKERHRKYFEDIDYLTARLKLDPSMQGLMAYKMCSMMTEVLPPVRVLYLSAKTREGFEDLETLAYEHYCTCAS
1YR8_1_k12
2
-7
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174
P54635
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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SKPFTLPILTLGELTNSRFPLPIDVLYTNPNESAIVQCQNGRCTLDGELQGTTQLLPTGICAFRGKVTQQVQDEHRGTHWNMTVTNLNGTPFDPTEDVPAPLGTPDFSGQIYGVISQRNTNTVPGEGNLPANRAHEAVIATYSPKFTPKLGNIQFSTWETQDVSSGQPTKFTPVGLASVDANSHFDQWTLPSYSGALTLNMNLAPSVAPVFPGECLLFFRSFIPLKGGYGNPAIDCLMPQEWVQHLYQESAPSLSDVALVRYVNPETGRTLFEAKLHRNGFLTVARNSAGPVVAPTNGYFRFDSWVNQFYTLAPMSKPFT...
3Q39_1_k12
0
-2.4
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s64
P51570
[CH2][CH0][Branch1][O][CH0][Branch1][#Branch1][NH0][Branch1][C][H][CH2][CH3][=OH0][=CH0][Branch1][C][CH3][CH0][=CH0][Branch2][Ring1][#Branch2][NH0][Branch1][C][H][CH0][=CH1][CH0][Branch1][O][CH0][Branch1][#Branch1][NH0][Branch1][C][H][OH0][CH3][=OH0][=CH1][CH1][=CH0][Ring1][N][CH3][NH0][Branch1][C][H][CH2][NH0][Branch1...
CCNC(=O)C1=C(C)C2=C(Nc3cc(C(=O)NOC)ccc3C)NCNN2C1
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ERPTFYRQELNKTIWEVPERYQNLSPVYGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLARTRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPYDQSFESRDLLIDEWK...
2RG5_1_k12
1
-9
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753
O34453
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
SdGaFdRdKqMdAaFpPdScGpKlVqElGlCqMwVkQwVkTaCaGdThTdTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVrIlCdTdSpEvDcMfLaNpPhNdYsEvDvLsLvIvRpKdSdNqHvNrFiLwViQgArGpNpVdQtLwRrVfIdGdHwSdMdQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsThPwKaYeKaFfVdRaIdQdPaGlQaTkFwSkVwLqAfCaYaNnGrShPtSdGdViYgQmCwAgMqRfPnNlFrTwIiKqGdSdFhLdNpGrSrCfGnStVwGtFwNdIdDdYdDrCyVtShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSG
8JCJ_2_k12
0
-2.9
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s639
Q8C7D2
[CH0][Branch1][Ring1][OH0][H][=CH0][CH0][=Branch2][Ring1][#Branch2][=CH0][Branch1][Ring1][OH0][H][NH0][Ring1][=Branch2][C@@H1][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH2][CH2][Ring1][=Branch2][CH1][=CH1][CH1][=CH1][Ring2][Ring1][Ring1]
O=C1CC[C@H](n2c(O)c3ccccc3c2O)C(=O)N1
TdSfLkCaCfKpQpCpQrEpTdEgIwTdTdKpNvEfIfFdSdLpSdLdCdGdPpMpGvYcVnHpEqTkLtTkVgYaKdAtSdNqLwNdLwIdGdRdPwSdTcVvHvSdWpFdPpGqYwAtWwTtIfAiQaChKnIpCpArShHgIfGwWtKkFiTaAgTpKdKpDvMdSpPpQrKiFiWtGiLtTgRnSvArLiLpPvTdTdSfLkCaCfKpQvCvQpEpThEgIwTdTdKpNvEfIfFdSdLpSdLdCdGdPpMcAlApYvVlNdPdHpGvYvVsHpEfTkLtTkVgYaKdAtSdNqLwNdLwIdGdRdPwSaTpVpHp...
TSLCCKQCQETEITTKNEIFSLSLCGPMGYVHETLTVYKASNLNLIGRPSTVHSWFPGYAWTIAQCKICASHIGWKFTATKKDMSPQKFWGLTRSALLPTTSLCCKQCQETEITTKNEIFSLSLCGPMAAYVNPHGYVHETLTVYKASNLNLIGRPSTVHSWFPGYAWTIAQCKICASHIGWKFTATKKDMSPQKFWGLTRSALLPT
4TZC_1_k12
1
-12
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753
Q13526
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4PJA_2_k12
0
-3.5
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819572
Q9I685
[NH0][Branch1][C][CH3][C@@H1][Branch1][Ring1][OH0][H][CH0][=CH0][Branch1][#Branch1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH0][Ring1][N][=OH0]
CN1C(=O)c2ccccc2[C@@H]1O
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8CFH_3_k12
2
-5.3
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s533
P83844
[CH1][NH0][Branch1][C][H][C@H1][Branch2][Ring1][S][NH0][Branch2][Ring1][O][CH0][=Branch1][C][=OH0][CH1][CH0][Branch1][#Branch2][CH0][=Branch1][C][=OH0][NH0][Branch1][C][CH3][H][=CH1][NH0][Branch1][C][H][NH0][Ring1][O][CH3][H][CH1][=CH1][NH0][Ring2][Ring1][#Branch1][CH1][=CH0][Branch1][=Branch2][CH0][=CH1][CH1][=CH1][CH...
CNC(=O)C1=CNN(C)C1C(=O)N[C@@H]1C=CN2C=C(c3ccccc3)NC2N1
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WQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRG
5SK1_1_k12
1
-8.6
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174
Q9NP87
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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WMPAYACQRPTPLTHHNTGLSEALEILAEAAGFEGSEGRLLTFCRAASVLKALPSPVTTLSQLQGLPHFGEHSSRVVQELLEHGVCEEVERVRRSERYQTMKLFTQIFGVGVKTADRWYREGLRTLDDLREQPQKLTQQQKAGLQHHQDLSTPVLRSDVDALQQVVEEAVGQALPGATVTLTGGFRRGKLQGHDVDFLITHPKEGQEAGLLPRVMCRLQDQGLILYHQFERSFCIFRLPQPGSWKAVRVDLVVAPVSQFPFALLGWTGSKLFQRELRRFSRKEKGLWLNSHGLFDPEQKTFFQAASEEDIFRHLGLEYLP...
6VF6_1_k12
0
-2.9
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753
P62138
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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EVQLSESGGGFVKPGGSLRLSCEASGFTFNNYAMGWVRQAPGKGLEWVSVTSAHGGSAYFGEFVKGRFTMSRDHFIDTVYLEMNRLTVEDTAVYYCVRVTFYHEGSGYYYRAGNYFDSWGQGTLVIVSAASTKGPSVFPLAPSSKSTSGGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEPK
4YDK_1_k12
0
-2.8
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169408189
P00366
[NH0][Branch2][Ring1][N][CH0][=Branch1][C][=OH0][CH0][=CH1][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH0][Branch1][C][FH0][CH1][=CH0][Ring1][=N][Ring1][#Branch1][Branch1][C][H][CH2][C@@H1][Branch1][C][CH3][OH0][CH0][=CH0][Branch1][Ring1][OH0][CH3][CH1][=CH1][CH1][=CH1][Ring1][Branch2]
COc1ccccc1O[C@H](C)CNC(=O)c1cc(=O)[nH]c2ccc(F)cc12
SdGaFdRdKqMdAaFpPdScGpKlVqElGlCqMwVkQwVkTaCaGdThTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVsIlCdTdSpEvDcMqLaNpPhNpYsEvDvLsLcIvRpKdSdNqHvNrFiLwViQgArGpNnVdQtLwRrVfIdGdHwSdMdQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsThPfKaYeKaFfVdRaIdQdPfGlQaTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQmCwAtMqRfPnNlFrTwIiKqGdSdFhLdNrGrSrCfGqStVwGtFwNdIdDdYpDgCyVtShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
7GC7_2_k12
1
-7.9
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174
P11838
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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8BQL_2_k12
0
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446404
650604
[C@@H1][Branch1][#Branch2][SH0][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]
CCCCCCCCS[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
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2VT4_2_k12
2
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753
P00918
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
MdAdDdRvAvKdLqLqTpTdPfGqVkFkGkNkFkSwTfYwKaVfRaApDcYlMqKvLdPdAlAvElRlKvAcAqAlAvElAvQvMvVlIqDvKvHlKrDvKfVkIhVkDfTkYwLaTqRpGpLvGdAdGqShDgYiLmLiRiVmHmSgTsDdMvAvAsTvQvAvFsLlVvDsWcRcApTgKsLrGnMvYrSiDdViTrEdNmLaVmGfItTgKhAdLdNdYaIcSdKcDvKhSnPvDvLlNvAvGlLlSvSvAeTaYaSaDdSpAdPfRwYkVkIkVkIwPfVwKaKfDdApAvWqWvNpMdSdDpEvQvRnLnKvEqIv...
MADRAKLLTTPGVFGNFSTYKVRADYMKLPAAERKAAAAEAQMVIDKHKDKVIVDTYLTRGLGAGSDYLLRVHSTDMAATQAFLVDWRATKLGMYSDVTENLVGITKALNYISKDKSPDLNAGLSSATYSDSAPRYVIVIPVKKDAAWWNMSDEQRLKEIEVHTQPTLQYLVNVKRKLYHSTGLADADFITYFETADLAAFNNLLIALAKVPENTHHVRWGNPTVLGTIQSADVLVKTLSGMMADRAKLLTTPGVFGNFSTYKVRADYMKLPAAERKAAAAEAQMVIDKHKDKVIVDTYLTRGLGAGSDYLLRVHSTDMA...
5A13_1_k12
0
-4.1
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1567
Q8N4Q0
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
OCCS
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HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK
4KV0_1_k12
0
-2.2
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753
P53582
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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SIKIKNAVEIEKMRVAGRLAAEVLEMIEPHVKAGVTTEELDQICHKYITEVQGAIPAPLNYHGFPKSICTSINHIVCHGIPASEDTYFGQIQRPAVLRDGDILNIDITVIKDGYHGDTSKMFLIGDVSIEDKRLCHVAQECLYLALKQVKPGVQLGEIGTTIEKHIKTNNKNNPRFKFSIVRDYCGHGIGAEFHEEPQVVHYKNSDRTVLREGMIFTIEPMINAGKFGCRLDDEDSWTVYTADGKKSAQWEHTILVTATGCEILTLRSEESLPRILNNA
6KSG_1_k12
0
-3.2
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23656595
P80030
[CH0][Branch1][=C][OH0][CH0][=CH1][CH1][=CH0][Branch1][C][ClH0][CH1][=CH0][Ring1][#Branch1][ClH0][=CH0][Branch1][Ring1][OH0][H][CH1][=CH0][Branch1][Ring2][CH2][OH0][H][CH1][=CH1][Ring2][Ring1][Ring2]
OCc1ccc(Oc2ccc(Cl)cc2Cl)c(O)c1
NdEaDaIeCeFeIaAeGdIdGqDdTcNqGfYlGsWnGlIlAlKlElLlSvKvRvNvVhKaIyIeFyGaIaWaPqPvVrYqNvIvFvMvKvNcYvKvNvGcKvFcDvNvDvMqIaInDdKpDpKdKgMrNhIhLpDyMyLaPhFaDaAlSlFaDlTdApNvDpIdDdEvEvTqKcNpNdKpRrYrNvMpLdQdNlYhThIlElDsVvAlNvLvIcHcQvKpYpGfKaIhNfMhLyVeHaSeLdAfNdAfKpEpVlQqKdDaLaLvNpTaSdRpKvGrYqLvDrArLlSsKrSlSaYvSsLvIvSsLnCcKvYrFrVvNvIr...
NEDICFIAGIGDTNGYGWGIAKELSKRNVKIIFGIWPPVYNIFMKNYKNGKFDNDMIIDKDKKMNILDMLPFDASFDTANDIDEETKNNKRYNMLQNYTIEDVANLIHQKYGKINMLVHSLANAKEVQKDLLNTSRKGYLDALSKSSYSLISLCKYFVNIMKPQSSIISLTYHASQKVVPGYGGGMSSAKAALESDTRVLAYHLGRNYNIRINTISAGPLKSRAATAINTFIDYAIEYSEKYAPLRQKLLSTDIGSVASFLLSRESRAITGQTIYVDNGLNIMFLPD
3LT2_2_k12
1
-8.1
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679
P16581
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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QRTVARDITLLECVGKGRYGEVWRGSWQGENVAVKIFSSRDEKSWFRETELYNTVMLRHENILGFIASDMTSRHSSTQLWLITHYHEMGSLYDYLQLTTLDTVSCLRIVLSIASGLAHLHIEIFGGKPAIAHRDLKSKNILVKKNGQCCIADLGLAVMHRVGTKRYMAPEVLDETIQVDCFDSYKRVDIWAFGLVLWEVARRMVSNGIVEDYKPPFYDVVPNDPSFEDMRKVVCVDQQRPNIPNRWFSDPTLTSLAKLMKECWYQNPSARLTALRIKKTLTKID
5S8B_3_k12
0
-1.8
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s413
P0AEX9
[NH0][CH0][Branch1][S][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH0][Branch1][C][CH3][CH1][=CH1][Ring1][#Branch1][=CH0][Branch1][=N][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ring1][Branch2][NH0][Branch1][C][H][CH1][Ring2][Ring1][#Branch1][CH0][Branch1][C][CH3][=CH1][CH1][=CH1][Ring2][Ring1][N]
CC1=CC=CN2C(Nc3ccc(C)cc3)=C(c3ccc(O)cc3)NC12
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MGAAELRFCNQTIKELMSKKHYNYNFPFLAPVDTVALNIPNYNEIVKQPMDLGTIQSKLANNEYENADDFEKDVRLVFKNCYLFNPEGTDVNMMGHRLEAVFDKKW
5N18_1_k12
1
-9.7
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s655
Q5RB23
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5UT1_2_k12
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1567
P0DTU4
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
OCCS
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115L_1_k12
0
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s175
P31224
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7UYF_2_k12
1
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174
P17728
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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MVRDAYIAKNYNCVYECFRDAYCNELCTKNGASSGYCQWLGKYGNACWCYALPDNVPIRVPGKCR
2YEO_1_k12
0
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s755
P20586
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COc1ccc2c(c1)NC(Cl)N2c1ccc(C)cc1
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7NR7_1_k12
2
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5288834
Q5SHE9
[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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1UDX_1_k12
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s604
A0A7U3TBV6
[NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH0][=CH0][Branch1][Branch1][CH0][Ring1][O][=OH0][NH0][Branch1][C][H][CH2][NH0][Ring1][Branch2][C@@H1][OH0][C@H1][Branch1][N][CH2][OH0][P@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][C@@H1][Branch1][Ring1][OH0][H][CH2][Ring1][=C]
NC1NC(=O)C2=C(N1)N([C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1)CN2
RdVaKaNaCeNeLeIeVfDaClQfYfGfSpTlGqKlGlLqLvAlGcYlLcGlAcLvEvAqPfQqVeLeCfMeAqPfSdPqNqAaGwHhTwLaVqEaEpDvGrTdAiRdVtHdKrMqLfPhLnGsIlTnSrPpSnLhEaReIyYeLhGfPlGnShVeIdDaMlDvRrLvLvEvEsYqLvApLrPpRdQdVhEaLyWeVyHeQqNnAhAwVyVaLdQvEvHlRlDvEvEcAvAvGpGpLaAqPfGlSgTsRsSpGsAsGqSvArFvIvAlKsIvRvRpRdPpGpThLgLgFpGnEpAvVcRvDvHdPpLsHvGvVrVhRhVh...
RVKNCNLIVDCQYGSTGKGLLAGYLGALEAPQVLCMAPSPNAGHTLVEEDGTARVHKMLPLGITSPSLERIYLGPGSVIDMDRLLEEYLALPRQVELWVHQNAAVVLQEHRDEEAAGGLAPGSTRSGAGSAFIAKIRRRPGTLLFGEAVRDHPLHGVVRVVDTRTAQDMLFRTRSIQAEGCQGYSLSVHHGAYPYCTARDVTTAQLIADCGLPYDVARIARVVGSMRTYPIRVANRPEAGEWSGPCYPDSVECQFADLGLEQEYTTVTKLPRRIFTFSAIQAHEAIAQNGVDEVFLNFAQYPPSLGALEDILDAIEARAE...
7ODX_2_k12
1
-8.7
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734
P00363
[OH0][Branch2][Ring1][Ring1][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][CH2][CH1][=CH0][Branch1][C][CH3][CH2][CH2][CH1][=CH0][Branch1][C][CH3][CH3]
CC(C)=CCCC(C)=CCO[P@@](=O)(O)OP(=O)(O)O
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GSIKVAVVVCLLRGQNVLLGRRRLGDSTFSLPSGHLEFGESFEECAARELKEETDLDIGKIELLTVTNNLFSQYVAVFMRAVLADPRQEPQNIEPEFCDGWGWYEWDNLPKPLFWPLDNVVQDGFNPFP
6YPF_1_k12
1
-7.8
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[0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,1,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,1,0,0,0,0,0,0,0,0,0,0,0]
s40
P32929
[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][OH1][=Branch1][C][=OH0][OH0][H][=CH1][Ring2][Ring1][C]
CC1=C(O)C(C)NC=C1COP(=O)(O)O
GdFfLdPpHwFdQpHcFlAlTvQlAlIqHdVqGlQqDqPlEvQvWdTpSrRsAdVsVgPdPdIlSdLqSdTpTdFdKdQvGvNdPsTlRqNvCsLlEfKrAsVlAlAvLlDlGvAfKpYtCkLaAkFfAqSaGlLvAvAvTvVvTlIlTlHvLlLdKaAqGqDaQeIeIeCeMaDlDfVaYfGlGsTsNvRlYcFvRvQpVpAvSvEvFhGnLyKhIyShFyVwDhCqSlKpIvKvLgLvElAvAvIdTdPlErTyKaLeVyWeIyEeTaPlThNpPpTqQgKrVgIhDlIlElGsCnAlHcIsVvHvKvHdGdDhIhIa...
GFLPHFQHFATQAIHVGQDPEQWTSRAVVPPISLSTTFKQGNPTRNCLEKAVAALDGAKYCLAFASGLAATVTITHLLKAGDQIICMDDVYGGTNRYFRQVASEFGLKISFVDCSKIKLLEAAITPETKLVWIETPTNPTQKVIDIEGCAHIVHKHGDIILVVDNTFMSPYFQRPLALGADISMYSATKYMNGHSDVVMGLVSVNCESLHNRLRFLQNSLGAVPSPIDCYLCNRGLKTLHVRMEKHFKNGMAVAQFLESNPWVEKVIYPGLPSHPQHELVKRQCTGCTGMVTFYIKGTLQHAEIFLKNLKLFTLAESLGG...
3COG_2_k12
2
-6.2
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444205
P00729
[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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KIKDPKILGIDPNVTQYTGYLDVEDEDKHFFFWTFESRNDPAKDPVILWLNGGPGCSSLTGLFFELGPSSIGPDLKPIGNPYSWNSNATVIFLDQPVNVGFSYSGSSGVSNTVAAGKDVYNFLELFFDQFPEYVNKGQDFHIAGESYAGHYIPVFASEILSHKDRNFNLTSVLIGNGLTDPLTQYNYYEPMACGEGGEPSVLPSEECSAMEDSLERCLGLIESCYDSQSVWSCVPATIYCNNAQLAPYQRTGRNVYDIRKDCEGGNLCYPTLQDIDDYLNQDYVKEAVGAEVDHYESCNFDINRNFLFAGDWMKPYHTAV...
1WPX_2_k12
0
-4.1
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753
A9BHI9
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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SWDLAGYLLYCPCMGRFGNQADHFLGSLAFAKLLNRTLAVPPWIEYQHHKPPFTNLHVSYQKYFKLEPLQAYHRVVSLEDFMENLAPSHWPPEKRVAYCFEVAAQRSPDKKTCPMKEGNPFGPFWDQFHVSFNKSELFTGISFSASYKEQWTQRFPAKEHPVLALPGAPAQFPVLEEHRELQKYMVWSDEMVRTGEALISAHLVRPYVGIHLRIGSDWKNACAMLKDGTAGSHFMASPQCVGYSRSTATPLTMTMCLPDLKEIQRAVTLWVRALNARSVYIATDSESYVSEIQQLFKDKVRVVSLKPEVAQIDLYILGQA...
5KY5_2_k12
0
-3
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83357
P00784
[CH0][Branch1][Ring2][OH0][CH2][CH3][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branch2][NH0][CH2][CH2][NH0][Branch1][C][H][CH2][CH2][Ring1][#Branch1]
CCOc1ccccc1N1CCNCC1
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AIRKKLVIVGDGACGKTCLLIVFSKDQFPEVYVPTVFENYVADIEVDGKQVELALWDTAGQEDYDRLRPLSYPDTDVILMCFSIDSPDSLENIPEKWTPEVKHFCPNVPIILVGNKKDLRNDEHTRRELAKMKQEPVKPEEGRDMANRIGAFGYMECSAKTKDGVREVFEMATRAALQA
7G81_1_k12
0
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s226
Q9UNA4
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3NGD_1_k12
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s599
P00489
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1B4D_1_k12
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890
Q12315
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3PEV_2_k12
2
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21439
G8XHD5
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Nc1ccccc1CO
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ILGGREAEAHARPYMASVQLNGAHLCGGVLVAEQWVLSAAHCLEDAADGKVQVLLGAHSLSQPEPSKRLYDVLRAVPHPDSQPDTIDHDLLLLQLSEKATLGPAVRPLPWQRVDRDVAPGTLCDVAGWGIVNHAGRRPDSLQHVLLPVLDRATCNRRTHHDGAITERLMCAESNRRDSCKGDSGGPLVCGGVLEGVVTSGSRVCGNRKKPGIYTRVASYAAWIDSVLA
1BIO_1_k12
0
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8064
P41182
[CH2][Branch1][Ring2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCCCO
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7DRJ_1_k12
0
-2.1
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s676
Q9WUD9
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HHSSGLVPRGSHMGSIIDAAAAAGPVVLMETAFRKAVESRQIPGAVIMARDASGNLNYTRCFGARTVRRDENNQLPPLQVDTPCRLASATKLLTTIMVLQCMERGLVDLDETVDRLLPDLSAMPVLEGFDDAGNARLRERRGKITLRHLLTHTSGLSYVFLHPLLREYMAQGYLQSAEKFGIQSRLAPPAVNDPGAEWIYGTNLDWAGKLVERATGLDLEQYLQENICAPLGITDMTFKLQQRPDMLARRADQTHRNSADGRLRYDDSVYFRADGEECFGGQGVFSSPGSYMKVLHSLLKRDGLLLQPQTVDLMFQPALE...
3HLD_2_k12
1
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51
P9WK11
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O=C(O)CCC(=O)C(=O)O
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MNPSTTQARVVVDELIRGGVRDVVLCPGSRNAPLAFALQDADRSGRIRLHVRIDERTAGYLAIGLAIGAGAPVCVAMTSGTAVANLGPAVVEANYARVPLIVLSANRPYELLGTGANQTMEQLGYFGTQVRASISLGLAEDAPERTSALNATWRSATCRVLAAATGARTANAGPVHFDIPLREPLVPDPVTPPGRPAGKPWTYTPPVTFDQPLDIDLSVDTVVISGHGAGVHPNLAALPTVAEPTAPRSGDNPLHPLALPLLRPQQVIMLGRPTLHRPVSVLLADAEVPVFALTTGPRWPDVSGNSQATGTRAVTTGAPR...
6O0G_6_k12
2
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174
Q8VCK5
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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GEVLFAVGGWCSGDAISSVERYDPQTNEWRMVASMSKRRCGVGVSVLDDLLYAVGGHDGSSYLNSVERYDPKTNQWSSDVAPTSTCRTSVGVAVLGGFLYAVGGQDGVSCLNIVERYDPKENKWTRVASMSTRRLGVAVAVLGGFLYAVGGSDGTSPLNTVERYNPQENRWHTIAPMGTRRKHLGCAVYQDMIYAVGGRDDTTELSSAERYNPRTNQWSPVVAMTSRRSGVGLAVVNGQLMAVGGFDGTTYLKTIEVFDPDANTWRLYGGMNYRRLGGGVGVIKM
6GY5_1_k12
0
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s77
P28482
[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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VLIFHGKPVHGAIFDMDGTMFDTERLRFQTLQQASQELIGQEFSHEYLMQCLGLSATTAEKLAQRLYGVDVPYKEIRKRADEMELEHIRKHGVPIKKGLVQVLERLRKSGLRMAVATSSRRAIAEEYLINANVYKFFDVITCGDEVEQGKPHPEIFLKAASQLHLDANQCLMFEDSENGLTSAHTSKGLTILLKDIKEPNDEMLEKAHFYYDQMYDFLTDLDQFIPVMDMPEMQEPFPQSLNQLTVGIHGFGAIGGGYIAQILSHWDGYTKPKRIIASTRNSLFREAVNAFGTYSIRYGQFSYDERIENMSIVDSDNEQQ...
7OCR_4_k12
2
-6
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8172
O60885
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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NSFITLNPSLPNSENSVIEAFSYKCIHCYNHHKFGTLEKLREAFPNLHFKLYPVSLMNGEFSKEMNELFAFAQYKDEQNGKDASYSDSLSHKLADVYFVSYFLNKQRNFSNLDEFYDIGLKAMNVNKNEVLNFLNTPKAKEILSEFQRANDIAKTYGTPAFVVNGKYQINPSAINSMQDLEDLVKKLSNMK
7PQ7_1_k12
0
-3.6
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s542
P08799
[CH2][NH0][Branch1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][C@H1][NH0][Branch1][C][H][CH0][=CH0][Branch1][S][CH0][=Branch1][C][=OH0][C@][Ring1][Branch2][Branch1][Ring1][OH0][H][CH2][Ring2][Ring1][Ring1][CH1][=CH1][CH0][Branch1][C][CH3][=CH1][Ring1][=N]
Cc1ccc2c(c1)N[C@@H]1N(c3ccccc3)CC[C@@]1(O)C2=O
NdPlIlHpDdRcTpSdDpYqHvKlYqLfKaVdKdQdGdDdSpDvLvFvKvLlTlVpSdDpKwRwYwIfWwYdNdPpDdPpKvEpRpDlSdYtEdCiGwEtIfVdSdEdTdSpDfSkFtTwFtKdTdVpDvQgDiRdQiVdKgKpDvDpAtNhQtRaNfPrIvKvFcDqGcVpEqDeMvSlEpLtSpYgLqNdEqPvAnVvFvHrNsLcRvVsRcYqNlQsDnLnIqYwTgYhSqGfLqFaLiVeAgVaNdPqFlKdRdIgPpIqYqTdQpEvMnVlDvIvFlKaGpRdRdRpNvEvVgAgPgHdIlFlAnIlSlDnVvAq...
NPIHDRTSDYHKYLKVKQGDSDLFKLTVSDKRYIWYNPDPKERDSYECGEIVSETSDSFTFKTVDQDRQVKKDDANQRNPIKFDGVEDMSELSYLNEPAVFHNLRVRYNQDLIYTYSGLFLVAVNPFKRIPIYTQEMVDIFKGRRRNEVAPHIFAISDVAYRSMLDDRQNQSLLITGESGAGKTENTKKVIQYLASVAGRVLEQQILQANPILEAFGNAKTTRNNNSSRFGKFIEIQFNSAGFISGASIQSYLLEKSRVVFQSETERNYHIFYQLLAGATAEEKKALHLAGPESFNYLNQSGCVDIKGVSDSEEFKITRQ...
3BZ8_1_k12
1
-12.1
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753
P31947
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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SGATRIQIALKYDEKNKQFAILIIQLSNLSALLQQQDQKVNIRVAVLPCSESTTCLFRTRPLDASDTLVFNEVFWVSMSYPALHQKTLRVDVCTTDRSHLEECLGGAQISLAEVARSGERSTRWYNLLSSGATRIQIALKYDEKNKQFAILIIQLSNLSALLQQQDQKVNIRVAVLPCSESTTCLFRTRPLDASDTLVFNEVFWVSMSYPALHQKTLRVDVCTTDRSHLEECLGGAQISLAEVARSGERSTRWYNLLS
6FB4_1_k12
0
-3.1
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753
Q8DIF8
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
MdAdHaSdPdPpGpHdHaSwVdTkGdRcPdSdVpNpGpLvAdLdAiEdYiVgIgYdRdGpEvQpAdYdPpEdYdLdIdTdYdQdIdMdRdPdEd
MAHSPPGHHSVTGRPSVNGLALAEYVIYRGEQAYPEYLITYQIMRPE
4UI6_1_k12
0
-2.8
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