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
O32164
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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IKQGIREVILCKDQDGKIGLRLKSIDNGIFVQLVQANSPASLVGLRFGDQVLQINGENCAGWSSDKAHKVLKQAFGEKITMTIRDRPFERTITMHKDSTGHVGFIFKNGKITSIVKDSSAARNGLLTEHNICEINGQNVIGLKDSQIADILSTSGTVVTITIMPAFIFEHIIKRMAPSIMKSLMDHTIPEVAEIKQGIREVILCKDQDGKIGLRLKSIDNGIFVQLVQANSPASLVGLRFGDQVLQINGENCAGWSSDKAHKVLKQAFGEKITMTIRDRPFERTITMHKDSTGHVGFIFKNGKITSIVKDSSAARNGLLT...
7FT9_4_k12
0
-2.9
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79718
P19405
[CH2][Branch1][N][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCOCCOCCOCCO
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7QP8_2_k12
0
-4.7
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107
P19146
[CH1][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H]
O=C(O)CCc1ccccc1
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1TOG_1_k12
2
-6.8
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447315
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6S19_1_k12
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s669
P21589
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7PD9_1_k12
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s59
A0A397HK53
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4YMH_2_k12
1
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174
P0AB91
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5DCB_4_k12
0
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448009
P55245
[C@@][Branch1][=Branch1][NH0][Branch1][C][H][H][Branch1][Branch1][CH2][CH2][OH0][H][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
NC(CCO)(CCO)CCO
SdSqPlGqIeWwQeLwDaCwTdHdLdEpGqKwViIkLiVwAiVaHsVvAvSqGrYqIiEdAiEfViIdPrAdEdTdGlQqEvTlAlYvFvLvLlKvLvAlGvRpWgPvVhKaTeVyHaTyDhNdGvSrNnFlTpSdTpTsVnKvAvAsCcWvWvAsGnIhKhQyEhDhGnIdPpYpNpPpQvSvQvGvVvIsEvSvMvNvKvEqLlKvKvIqIlGvQvVcRvDvQvAdEpHdLsKrTvAsVnQvMvAsVsFvIcHqNqHcKdRpKpGvYdSgAsGvEvRvIsVvDvIvIvAvTvDvIvQd
SSPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAGRWPVKTVHTDNGSNFTSTTVKAACWWAGIKQEDGIPYNPQSQGVIESMNKELKKIIGQVRDQAEHLKTAVQMAVFIHNHKRKGYSAGERIVDIIATDIQ
4AHV_1_k12
0
-3.3
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
753
P0C0Y9
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
AdLdLdSpFvEpRpKvYlRlVdPaGdGlTaLpVpGdGgNcLnFqDsFdWaVdGvPpFrYrVqGgFpFlGnVvAqTlFvFvFlAvAvLvGlIvIvLlIlAvWvSlAcVvLlQvGpTdWdNdPqQqLpIrSkVaYaPaPaAaLcEvYqGfLpGdGaAdPdLsAnKrGhGnLsWvQvIsIsTvIvCsAvTlGrAnFlVvSsWvAlLsRvEvVsEsIvCcRrKsLrGvIhGdYsHvIpPsFvAlFsAvFlAvIsLvAlYqLcTlLqVqLpFlRqPsVnMlMlGgAhWsGrYlAhFfPmYpGgIdWvTrHsLvDvWsVvSvNvTl...
ALLSFERKYRVPGGTLVGGNLFDFWVGPFYVGFFGVATFFFAALGIILIAWSAVLQGTWNPQLISVYPPALEYGLGGAPLAKGGLWQIITICATGAFVSWALREVEICRKLGIGYHIPFAFAFAILAYLTLVLFRPVMMGAWGYAFPYGIWTHLDWVSNTGYTYGNFHYNPAHMIAHTFFFTNALALALHGALVLSAANPEKGKEMRTPDHEDTFFRDLVGYSIGTLGIHRLGLLLSLSAVFFSALCMIITGTIWFDQWVDWWQWWVKLPWWANIPGGING
8C3F_9_k12
0
-3.7
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753
Q9I5F3
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
SdEqWvWqKlElAfVaVeYeQeIdYaPqRqSfFeYfDpApNpGfDpGqFgGgDaLlQvGrVvIlQvKcLvDvYvIvKvNlLlGpAgDqVeIyWeLySePaVfFaDaSaPpQpDlDvNhGrYlDaIhSqDdYlKqNfMgYhEpKsFhGpTtNvEvDsMvFlQvLsIlDvEsVsHvKvRsGvMgKaIyVaMyDaLqVnVaNqHwThSfDcEnHhApWlFnAvEqSlRlKqSeKvDpNgPpYsRvDqYqYfLaWkKdDaPaKpPpDvGrShEaPpNaNqWaGaSaIlFlSgGdSrAqWwTdYaDdEpGnTyGrQiYtYtLgHd...
SEWWKEAVVYQIYPRSFYDANGDGFGDLQGVIQKLDYIKNLGADVIWLSPVFDSPQDDNGYDISDYKNMYEKFGTNEDMFQLIDEVHKRGMKIVMDLVVNHTSDEHAWFAESRKSKDNPYRDYYLWKDPKPDGSEPNNWGSIFSGSAWTYDEGTGQYYLHYFSKKQPDLNWENEAVRREVYDVMRFWMDRGVDGWRMDAIGSISKYTDFPDYETDHSRSYIVGRYHSNGPRLHEFIQEMNREVLSHYDCMTVGEANGSDIEEAKKYTDASRQELNMIFTFEHMDIDKEQNSPNGKWQIKPFDLIALKKTMTRWQTGLMNV...
4M8U_1_k12
0
-3.8
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5288845
G3XAP7
[CH3][C@][Branch1][C][CH3][Branch1][Ring1][OH0][H][CH2][C@@H1][Branch1][C][CH3][OH0][H]
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O68874
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P25321
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6503
Q9KER1
[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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2WYH_2_k12
0
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s708
Q6P988
[CH1][Branch1][O][NH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][CH2][CH3][H][NH0][Branch1][C][H][CH0][Branch1][C][CH3][=CH1][SH0][Ring1][=N]
CCC(=O)NC1NC(C)=CS1
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DLRLHLLLNTSVTCNDGSPAGYYLKESRGSRWLLFLEGGWYCFNRENCDSRYDTMRRLMSSRDWPRTRTGTGILSSQPEENPYWWNANMVFIPYCSSDVWSGASSKSEKNEYAFMGALIIQEVVRELLGRGLSGAKVLLLAGSSAGGTGVLLNVDRVAEQLEKLGYPAIQVRGLADSGWFLDNKQYRAPTEAIRRGIRYWNGVVPERCRRQFQEGEEWNCFFGYKVYPTLRSPVFVVQWLFDEAQLTVDNVHVQEGLRLYIQNLGRELRHTLKDVPASFAPACLSHEIIIRSHWTDVQVKGTSLPRALHCWDRSLHPLKG...
7B7Y_2_k12
0
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753
P00749
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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DVFRRELVDVEGIPLFWSIAEHWSQVESFEARPDDILISTYPKSGTTWVSEILDLIYNNGDAEKCKRDAIYKRVPFMELIIPGITNGVEMLNNMPSPRIVKTHLPVQLLPSSFWKNDCKIIYVARNAKDVVVSYYYFYQMAKIHPEPGTWEEFLEKFMAGQVSFGPWYDHVKSWWEKRKEYRILYLFYEDMKENPKCEIQKILKFLEKDIPEEILNKILYHSSFSVMKENPSANYTTMMKEEMDHSVSPFMRKGISGDWKNQFTVAQYEKFEEDYVKKMEDSTLKFRSE
2ZYV_2_k12
0
-2.4
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s612
Q39VG2
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OC=CN(CCO)C(CO)(CO)CO
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8GJB_4_k12
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174
P50583
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4M8R_1_k12
0
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92332561
Q4W1X2
[C@@H1][Branch2][Ring1][Branch1][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@@][Branch1][C][OH1][=Branch1][C][=OH0][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]...
O=c1ccn([C@@H]2O[C@@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
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LLTPKIVIIGAGPTGLGAAVRLTELGYKNWHLYECNDTPGGLSRSFLDENGFTWDLGGHVIFSHYQYFDDVMDWAVQGWNVLQRESWVWVRGRWVPYPFQNNIHRLPEQDRKRCLDELVRSHARTYTEPPNNFEESFTRQFGEGIADIFMRPYNFKVWAVPPCLMSTEWVEERVAPVDLERIRRNIQENRDDLGWGPNATFRFPQRGGTGIIYQAIKEKLPSEKLTFNSGFQAIAIDADAKTITFSNGEVVSYDYLISTVPFDNLLRMTKGTGFKGYDEWPAIADKMVYSSTNVIGIGVKGTPPPHLKTACWLYFPEDTS...
4DSH_2_k12
1
-10.1
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753
P14735
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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TLDGGAVAAPDQYGAKVAAEILKKGGNAVDAAVATAFTLAVTYPEAGNIGGGGFMTLYVDGKPYFLDYREIAPKAATKTMYLNEKGEVIENLSLVGAKAAGVPGTVMGLWEAHQRFGKLKWSELLTPAIGYAQTGFKVADQQYQYRQDAIALFNGKTNFGDYFGTMKPGEVFKQPELAKTLERIADKGPDDFYKGETAKLLIAQMKQDGGLITSDDLVDYQAKWREPMRIDWQGNTLYTAPLPSSGGIALAQLIGIKEQRAADFKGVELNSAKYIHLLSEIEKRVFADRADYLGDPQFSKVPVAQLTDPKYIAKRAGEVN...
5ZJG_2_k12
0
-3.9
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679
P0A405
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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6YRP_2_k12
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s235
Q10740
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N[C@H](CCC(O)N[C@@H](CS)C(O)NCC(=O)O)C(=O)O
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2XPY_1_k12
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4369116
Q06187
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C[C@H](O)[C@H](O)[C@H]1CNC2=C(N1)C(=O)NC(N)N2
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4CTQ_2_k12
1
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753
Q9SA85
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4KUF_2_k12
0
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s497
Q9I4V0
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COc1cc(C2=CNN(C)C2)ccc1NC1NC=C2C=CNC(C3=CNN(C)C3)=C2N1
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5EI8_1_k12
1
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121904
Q00441
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CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C
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1Z8Q_1_k12
1
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s223
Q5QJ60
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FLTCLTKDIPPRQLYAKSSPAYASVWSSTVRNIKFLSDKTVKPLYIITPTNASHIQAAVVCGRRHGMRIRVRSGGHDYEGLSYRSEKPEPFAVVDMNKMRAVSIDGKAATAWVDSGAQLGDLYYGIAKASPKLGFPAGVCTTIGVGGHFSGGGFGMLLRKYGTAADNVIDAKVVDAQGRLLDRKAMGEDHFWAIRGGGGESFGIVASWQVKLLPVPPKVTVFQVHKGIKEGAIDLVTKWQTVAPALPDDLMIRIMAMGQGAMFEALYLGTCKDLVLLMTARFPELGMNATHCKEMTWIESVPYIPMGPKGTVRDLLNRTS...
4DNS_2_k12
1
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s439
P26281
[OH0][=CH0][CH0][=CH0][Branch2][Ring1][#Branch1][NH0][Branch1][C][H][CH1][Branch1][N][SH0][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][FH0][NH0][Ring1][#C][H][NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Ring2][Ring1][Branch2][H]
NC1NC(=O)C2=C(N1)NC(SCc1ccccc1F)N2
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5ETK_1_k12
1
-8.6
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62551
P90551
[CH2][Branch1][=Branch2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCOCCO
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4QLA_1_k12
0
-3.8
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176
Q65900
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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4NLP_1_k12
0
-2.1
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s748
O80852
[NH0][Branch1][C][H][CH1][Branch1][C][CH3][CH0][Branch1][Ring1][OH0][H][=CH0][Branch2][Ring1][C][CH2][N+1][Branch1][C][H][=CH0][Branch1][C][CH3][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH0][Branch1][N][CH2][OH0][P@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][=CH1][Ring2][Ring1][N]
CC(CCC(=O)O)=[NH+]CC1=C(O)C(C)NC=C1COP(=O)(O)O
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KTNIEAYRDGLKLKTEEDFFACDRQYVCQNYAPVPVVISKGKGARVWDINGNEYYDFLAGVSSLSQGHCHPRVIAALCRQAERLTLTLRAFGNDVTGPACRFMAEMFGYDRVLLMNTGAEAGESALKIARKWAYEVKEIPPDSAKVILCNNNYWGRTITACSSSTTFDCYNNFGPFTPGFELIDYDDVGALEEALKDPNVAAFFVEPIQGEGGVNVPKPGYLKRAHELCRSKNVLLIVDEIQTGLCRTGRLLAADHDEVHPDILLLGKSLSAGVVPISAVMGRADVMDVLKPGTHGSTFGGNPLACAVAVEALTVLKDEK...
5E5I_2_k12
1
-8.3
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6486006
Q9Y233
[NH0][Branch1][C][CH3][CH0][=CH1][CH1][=CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][CH1][=CH0][Ring1][=Branch2][OH0][CH0][Ring1][=N][=OH0]
Cn1c(=O)oc2cc(N)ccc21
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5R0I_1_k12
0
-4.6
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s663
Q9A9H3
[P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Branch1][C][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][CH0][=CH0][Branch1][Ring1][OH0][H][CH0][Branch1][Ring1][OH0][H][=CH0][Branch2][Ring1][Ring2][NH0][CH2][CH0][Branch1][#Branch2][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=OH0][=CH1][CH...
NC(=O)C1=CC=CN(c2oc(CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](N4CNC5=C(N)NCNC54)[C@H](O)[C@@H]3O)c(O)c2O)C1
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FETVASFDFRDALSKASTPVTVVATNGPFGLAGLTCSAVCSVCDRPPTVLLCINRKSYAAGIIKSNGVLSVNWLAAGQAVISQTFAGVGSVPMEERFADKGWQTIATGAPYRMDAAVSFDCTIANIVDVGSHSVIFAEVVARNHAEECTPLIYHRRQYATTRSLFETVASFDFRDALSKASTPVTVVATNGPFGLAGLTCSAVCSVCDRPPTVLLCINRKSYAAGIIKSNGVLSVNWLAAGQAVISQTFAGVGSVPMEERFADKGWQTIATGAPYRMDAAVSFDCTIANIVDVGSHSVIFAEVVARNHAEECTPLIYHRR...
3K88_1_k12
1
-8.6
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5288845
P00918
[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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SGLRKMAQPSGLVEPCIVRVSYGNNVLNGLWLGDEVICPRHVIASDTTRVINYENEMSSVRLHNFSVSKNNVFLGVVSARYKGVNLVLKVNQVNPNTPEHKFKSIKAGESFNILACYEGCPGSVYGVNMRSQGTIKGSFIAGTCGSVGYVLENGILYFVYMHHLELGNGSHVGSNFEGEMYGGYEDQPSMQLEGTNVMSSDNVVAFLYAALINGERWFVTNTSMSLESYNTWAKTNSFTELSSTDAFSMLAAKTGQSVEKLLDSIVRLNKGFGGRTILSYGSLCDEFTPTEVIRQMYGV
1P9U_1_k12
0
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Q9BY41
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P10340
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P0AEP7
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OCC(O)CO
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2WH6_1_k12
0
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s299
P23930
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2Z0P_1_k12
2
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445184
P09382
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OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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8BXY_2_k12
2
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8172
618816
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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NAMTIVQAAQSRYSTKAFDASRKLPEEKVAAVKELIRMSASSVNSQPWHFIVASSEEGKARIAKATQGGFAFNERKILDASHVVVFCAKTAIDEAYLLDLLESEDKDGRFADVEAKNGMHAGRSFFVNMHRFDLKDAHHWMEKQVYLNVGTLLLGASAMEIDAVPIEGFDAKVLDEEFGLREKGFTSVVIVPLGYHSEDDFNAKLPKSRWSAETVFTEIAMTIVQAAQSRYSTKAFDASRKLPEEKVAAVKELIRMSASSVNSQPWHFIVASSEEGKARIAKATQGGFAFNERKILDASHVVVFCAKTAIDEAYLLDLLE...
6CZP_3_k12
0
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753
Q6GI75
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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SLSNSSKVSVLISLLEKSRDLDYIGEAINQLEHSLQCAYFAQRSGADNEMVLAALLHDLGHYCNDTSFEDMGGYGVWQHEKVGADYLRGLGFSERVACLIEGHVAAKRYLVSSKASYLKNLSDASRKTLEYQGGPMDEGERRLFEEREDFKDCLKIRAWDEKGKQTDLKVPGPEHYRKMMEEHLSENQSLSNSSKVSVLISLLEKSRDLDYIGEAINQLEHSLQCAYFAQRSGADNEMVLAALLHDLGHYCNDTSFEDMGGYGVWQHEKVGADYLRGLGFSERVACLIEGHVAAKRYLVSSKSYLKNLSDASRKTLEYQG...
4MLM_2_k12
0
-3.5
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174
P0DTU4
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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AQSVTQLGSHVSVSEGALVLLRCNYSSSVPPYLFWYVQYPNQGLQLLLKYTSAATLVKGINGFEAEFKKSETSFHLTKPSAHMSDAAEYFCAVSEQDDKIIFGKGTRLHILPNIQNPDPAVYQLRDSKSSDKSVCLFTDFDSQTNVSQSKDSDVYITDKCVLDMRSMDFKSNSAVAWSNKSDFACANAFNNSIIPEDTFFPSADVTQTPRNRITKTGKRIMLECSQTKGHDRMYWYRQDPGLGLRLIYYSFDVKDINKGEISDGYSVSRQAQAKFSLSLESAIPNQTALYFCATSDESYGYTFGSGTRLTVVEDLNKVSP...
6EH6_2_k12
0
-2.5
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753
P26664
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7D7L_2_k12
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5459952
Q06187
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O=C(CO)[C@@H](O)[C@@H](O)[C@H](O)COP(=O)(O)O
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5I51_2_k12
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s612
P00581
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NC1=C2NCN([C@H]3CC[C@@H](COP(O)O)O3)C2NCN1
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1TK8_2_k12
1
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753
P52700
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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8U00_2_k12
0
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1567
P00720
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
OCCS
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4I7S_4_k12
0
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121947
Q3Z3L4
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O=C(O)C1=C[C@@H](OP(=O)(O)O)[C@@H](O)[C@H](O)C1
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MESLTLQPIARVDGTINLPGSKSVSNRALLLAALAHGKTVLTNLLDSDDVRHMLNALTALGVSYTLSADRTRCEIIGNGGPLHAEGALELFLGNAGTAMRPLAAALCLGSNDIVLTGEPRMKERPIGHLVDALRLGGAKITYLEQENYPPLRLQGGFTGGNVDVDGSVSSQFLTALLMTAPLAPEDTVIRIKGDLVSKPYIDITLNLMKTFGVEIENQHYQQFVVKGGQSYQSPGTYLVEGDASSASYFLAAAAIKGGTVKVTGIGRNSMQGDIRFADVLEKMGATICWGDDYISCTRGELNAIDMDMNHIPDAAMTIAT...
1G6S_2_k12
1
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8200
P26328
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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7AGD_6_k12
0
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76003244
O05581
[OH0][Branch1][Branch1][CH1][=CH1][OH0][H][CH2][CH2][OH0][H]
OC=COCCO
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GARVEDLAGMDVFQGCPAEGLVSLAASVQPLRAAAGQVLLRQGEPAVSFLLISSGSAEVSHVGDDGVAIIARALPGMIVGEIALLRDSPRSATVTTIEPLTGWTGGRGAFATMVHIPGVGERLLRTARQRLAAFVSPIPVRLADGTQLMLRPVLPGDRERTVHGHIQFSGETLYRRFMSARVPSPALMHYLSEVDYVDHFVWVVTDGSDPVADARFVRDETDPTVAEIAFTVADAYQGRGIGSFLIGALSVAARVDGVERFAARMLSDNVPMRTIMDRYGAVWQREDVGVITTMIDVPGPGELSLGREMVDQINRVARQV...
4AVB_3_k12
0
-3.5
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8117
Q9MA74
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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DRSNFKTCDESSFCKRQRSIRPGLSPYRALLDTLQLGPDALTVHLIHEVTKVLLVLELQGLQKDMTRIRIDELEPRRPRYRVPDVLVADPPTARLSVSGRDDNSVELTVAEGPYKIILTAQPFRLDLLEDRSLLLSVNARGLMAFEHQRAPWEETFKTHSDSKPYGPTSVGLDFSLPGMEHVYGIPEHADSLRLKVTEGGEPYRLYNLDVFQYELNNPMALYGSVPVLLAHSFHRDLGIFWLNAAETWVDISSNTPQTDIRWMSESGIIDVFLMLGPSVFDVFRQYASLTGTQALPPLFSLGYHQSRWNYRDEADVLEVD...
7JTY_1_k12
0
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s523
P29475
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SFRIAAIPGDGIGLEVLPEGIRVLEAAALKHGLALEFDTFEWASCDYYLQHGKMMPDDWAEQLKQYDAIYFGAVGWPDKVPDHISLWGSLLKFRREFDQYVNIRPVRLFPGVPCALANRKVGDIDFVVVRENTEGEYSSLGGIMFENTENEIVIQESIFTRRGVDRILKYAFDLAEKRERKHVTSATKSNGMAISMPYWDKRTEAMAAHYPHVSWDKQHIDILCARFVLQPERFDVVVASNLFGDILSDLGPACAGTIGIAPSANLNPERNFPSLFEPVHGSAPDIFGKNIANPIAMIWSGALMLEFLGQGDERYQRAHD...
3FMX_1_k12
1
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176
P76045
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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4IIB_6_k12
0
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174
P15090
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4DF8_2_k12
0
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12000813
D1A7C3
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4LBO_2_k12
0
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5288845
P02886
[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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2W94_1_k12
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8117
Q9KM24
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7KB3_4_k12
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448399
S0EH60
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8DB0_2_k12
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P25774
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6FK9_7_k12
0
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s368
Q16539
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CC(C)C1NNC2C=CC(Sc3ccccc3CNC(=O)NC3C=C(C(C)(C)C)NN3c3ccccc3)=CN21
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2YIW_1_k12
1
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174
P42212
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4BFI_2_k12
0
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753
Q9Y253
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
AdSvVdTkIdVkKwPkIkVkYwGaNkVkAkRaYfFpGpKdKqRdEpEpDaGrHwTtHmQkWmTkVtYfVmKgPtYpRdNpEdDdMpSlAlYwVwKqKkIkQwFkKaLaHdEvSvYdGdNpPrLgRdViVdTgKhPpPpYhEmIdTmEdTiGgWhGdEkFdEkIiIwIiKwItFaFtIpDpPnNpEfRdPiVdTiLdYiHyLtLhKdLhFdQdSdDpTvNqAcMvLvGvKdKsTmVgVdSdEmFdYmDdEmMdImFdQdDpPdTdApMsMnQvQvLsLsTdAdRdTdKpQdTdAdRpKdSgTd
ASVTIVKPIVYGNVARYFGKKREEDGHTHQWTVYVKPYRNEDMSAYVKKIQFKLHESYGNPLRVVTKPPYEITETGWGEFEIIIKIFFIDPNERPVTLYHLLKLFQSDTNAMLGKKTVVSEFYDEMIFQDPTAMMQQLLTARTKQTARKST
8IJ0_2_k12
0
-3
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753
P03089
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
VdEfVfLdEdVfKdTdGdVpDpSfIkTdEkVdEkCdFkLwTfPwEqMfGqDcPpDdEpHvLdRrGqFkSaKdSfIdSdIdSdDpTdFlElSpDaSePdNdRlDsMqLfPtCfYkStVkAdRkIdPfLaPdNdLdNpIvLkMwWkEfAwVwTkLkKdTkEfVfIpGpVpTcSvLqMpNpVqHaSpNqGaQaAaTpHdDvNvGhAtGhKdPtVfQfGfTkSkFkHkFkFkSkVkGaGlEfAfLfEkLkQfGwVaLaFcNrYqRsThKdYyPdDpGqTaIdFaPaKpNpAgTdVvQcSsQnVpMhNdTvEvHrKiAdYtLpDp...
VEVLEVKTGVDSITEVECFLTPEMGDPDEHLRGFSKSISISDTFESDSPNRDMLPCYSVARIPLPNLNILMWEAVTLKTEVIGVTSLMNVHSNGQATHDNGAGKPVQGTSFHFFSVGGEALELQGVLFNYRTKYPDGTIFPKNATVQSQVMNTEHKAYLDKNKAYPVECWVPDPTRNENTRYFGTLTGGENVPPVLHITNTATTVLLDEFGVGPLCKGDNLYLSAVDVCGMFTNRSGSQQWRGLSRYFKVQLRKRRVKEVLEVKTGVDSITEVECFLTPEMGDPDEHLRGFSKSISISDTFESDSPNRDMLPCYSVARIP...
3NXG_2_k12
0
-3.7
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8200
P0A9M4
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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5EUW_3_k12
0
-3.7
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5288834
Q87ME1
[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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GNAASVKEFLAKAKEDFLKKWETPSQNTAQLDQFDRIKTLGTGSFGRVMLVKHKESGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVAGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDD...
1L3R_1_k12
0
-4.7
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92209481
P20712
[C@@H1][Branch1][N][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][C][OH1][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][CH2][C@@H1][Ring2][Ring1][Branch1][OH0][H]
O=c1ccn([C@H]2C[C@H](O)[C@H](COP(=O)(O)O)O2)c(=O)[nH]1
NdSlYqEvGqCqGaDaLaTeIeFeVaAeVaAeLpNvKqVfIqGaHaKpNlQeIgPqWdPdHdIdTvHvDvFvRvFvLvRvNvGvTqTfYdIdPdPpEvVvLcSvKvNvPvDlIaQgNeVeVeIeFeGeRpKsTnYvEvShIdPdKpAvScLpPpLpKpNrRhIaNyVeIyLaSdRpTpVdKcEdVdPpGrChLhVyYyEpDdLrSsTvAvIsRvDcLcRvApNpVpPgHhNdKhIyFyIyLyGdGdSqFvLvYqKvEvVcLqDvNpGnLrChDfKkIyYkLyTkRyLwNlKhEdYgPdGhDdTtYgFhPdDdIhPdDpTq...
NSYEGCGDLTIFVAVALNKVIGHKNQIPWPHITHDFRFLRNGTTYIPPEVLSKNPDIQNVVIFGRKTYESIPKASLPLKNRINVILSRTVKEVPGCLVYEDLSTAIRDLRANVPHNKIFILGGSFLYKEVLDNGLCDKIYLTRLNKEYPGDTYFPDIPDTFEITAISPTFSTDFVSYDFVIYERKDDPPFDQLLMTGTDISVPKPKYVACPGVRIRNHEEFQYLDILADVLSHGVLKPNRTGTDAYSKFGYQMRFDLSRSFPLLTTKKVALRSIIEELLWFIKGSTNGNDLLAKNVRIWELNGRRDFLDKNGFTDREEHD...
3NRR_5_k12
1
-9.5
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59407290
P75780
[CH0][Branch1][Branch2][NH0][Branch1][C][H][CH2][SH0][H][=CH1][CH1][=CH1][CH1][=CH1][Ring1][O]
SCNc1ccccc1
GdSaMfSaLqQwVfNdLdLdNnNdTiFfArNhPqFeMeNaAdAaGpVfMqCaTaTdTpEvEsLvVvAqMrTlEpSfApSgGrSeLyVeShKhSaCaTfPqAaLaRdEqGfNdPdTpPpRaYkQdAaLdPpLfGfSiIwNgSrMrGrLrPgNhNhGhFlDvFvYvLlAcYcAlAqEpQnHdDdYvGvKrKhPaLyFeLySeMySaGyLaSaMlRvErNlVlEvMsClKlRvLcAqAvVsAcTvEpKrGvVyIaLyEaLyNeLqSqCyPdNhVpPpGpKdPhQgVrAlYvDpFlDvAsMvRlQvCsLlTvAsVnSvEvVrYh...
GSMSLQVNLLNNTFANPFMNAAGVMCTTTEELVAMTESASGSLVSKSCTPALREGNPTPRYQALPLGSINSMGLPNNGFDFYLAYAAEQHDYGKKPLFLSMSGLSMRENVEMCKRLAAVATEKGVILELNLSCPNVPGKPQVAYDFDAMRQCLTAVSEVYPHSFGVKMPPYFDFAHFDAAAEILNEFPKVQFITCINSIGNGLVIDAETESVVIKPKQGFGGLGGRYVLPTALANINAFYRRCPGKLIFGCGGVYTGEDAFLHVLAGASMVQVGTALQEEGPSIFERLTSELLGVMAKKRYQTLDEFRGKVRTL
4EF8_3_k12
0
-3.7
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867
Q95460
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174
P00698
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4I0N_1_k12
0
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753
Q07343
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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EACKFLHQERMDVCETHLHWHTVAKETCSEKSTNLHDYGMLLPCGIDKFRGVEFVCCPL
2FMA_1_k12
0
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444205
P01889
[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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6GF6_2_k12
2
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s132
P06737
[NH0][Branch1][C][H][CH1][Branch1][C][CH3][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][Ring1][CH1][=OH0][CH0][Branch1][N][CH2][OH0][P@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][=CH1][Ring2][Ring1][Ring1]
CC1NC=C(COP(=O)(O)O)C(C=O)=C1O
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3CEH_3_k12
1
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s648
Q9HYV7
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5YO9_2_k12
1
-9.2
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753
P24941
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
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6KDN_1_k12
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15600
P12821
[CH2][Branch1][Branch1][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH3]
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5JJJ_1_k12
0
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444205
B0YN54
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6FE5_1_k12
0
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8117
P18946
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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6VUR_1_k12
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8172
P06737
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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8A6Z_2_k12
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s576
Q7KYR7
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O=C1C=CCC=C1CNC1CCN(S(=O)(=O)Nc2cccc(Oc3ccc(F)cc3)c2)CC1
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RPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLAATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPYDQSFESRDLLID...
1ZZ2_1_k12
1
-10.6
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174
P31808
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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GMFDYSAHPELLKGRVILVTGAARGIGAAAARAYAAHGASVVLLGRTEASLAEVSDQIKSAGQPQPLIIALNLENATAQQYRELAARVEHEFGRLDGLLHNASIIGPRTPLEQLPDEDFMQVMHVNVNATFMLTRALLPLLKRSEDASIAFTSSSVGRKGRANWGAYGVSKFATEGLMQTLADELEGVTAVRANSINPGATRTGMRAQAYPDENPLNNPAPEDIMPVYLYLMGPDSTGINGQALNAQ
3I1J_1_k12
0
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423008
O22476
[CH1][NH0][Branch2][Ring1][Branch1][CH1][=CH0][CH0][=Branch1][Ring2][=CH1][Ring1][=Branch1][CH1][=CH1][CH0][Branch1][Ring1][OH0][CH3][=CH0][Ring1][=Branch2][OH0][CH3][CH2][CH2][CH0][=CH1][CH0][=CH0][Branch1][=Branch1][OH0][CH2][OH0][Ring1][Branch1][CH1][=CH0][Ring2][Ring1][=Branch2][Ring1][=Branch2]
COc1ccc2c(c1OC)=CN1CCc3cc4c(cc3C1C=2)OCO4
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1JUM_1_k12
1
-10.2
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P0C0Y9
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6DOX_2_k12
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s738
P43405
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4YPZ_1_k12
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447315
P01920
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3N02_1_k12
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706
P31224
[CH1][=Branch2][Ring1][Ring2][=CH0][Branch1][C][CH3][CH2][CH2][CH1][=CH0][Branch1][C][CH3][CH2][CH2][CH1][=CH0][Branch1][C][CH3][CH3][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H]
CC(C)=CCCC(C)=CCCC(C)=CCO[P@@](=O)(O)OP(=O)(O)O
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1S63_2_k12
1
-7.8
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54294270
P0DMV3
[CH2][Branch2][Ring1][C][CH2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][CH2][C@@H1][Branch1][Ring1][OH0][H][CH2][OH0][H][CH2][CH2][CH2][CH1][=CH1][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCC=CCCCCCCCC(=O)OC[C@@H](O)CO
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DTILLTGLFAAFFTTFAFAPQSIKTIRTRNTEGISVVMYIMFLTGVISWIAYGIMRSDFAVLIANIVTLFLAAPVLVITLINRRKK
4X5M_2_k12
2
-6.1
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
8179
P27707
[OH0][Branch1][=Branch1][CH2][CH2][OH0][CH2][CH3][CH2][CH2][OH0][CH2][CH3]
CCOCCOCCOCC
DdEdRdEaTfWaSpGdKdVlDlFlLlLlSlVqIlGlFqAlVfDaLcAlNlVqWfRdFpPlYlLlCcYlKvNlGfGaGqAlFlLvVvPlYlGvIvMlLlAvVlGaGfIlPlLlFlYlMvElLlAlLlGlQqHlNqRlKfGfAqIlTvCsWcGcRqLqVfPvLlFqKsGlIlGsYvAlVlVaLcIlAlFlYlVvDlFlYfYlNlVlIlIlAlWlSlLvRlFlFqFvAqSlFpTdNlSaLrPqWqTqSdCqNpNdIpWqNhTdPpNlCeRdPsFdEfGdHdVdEqGvFrQhSyAsAlSvEsYcFvNqRrYpIqLqEvLlNvRv...
DERETWSGKVDFLLSVIGFAVDLANVWRFPYLCYKNGGGAFLVPYGIMLAVGGIPLFYMELALGQHNRKGAITCWGRLVPLFKGIGYAVVLIAFYVDFYYNVIIAWSLRFFFASFTNSLPWTSCNNIWNTPNCRPFEGHVEGFQSAASEYFNRYILELNRSEGIHDLGAIKWDMALCLLIVYLICYFSLWKGISTSGKVVWFTALFPYAVLLILLIRGLTLPGSFLGIQYYLTPNFSAIYKAEVWVDAATQVFFSLGPGFGVLLAYASYNKYHNNVYKDALLTSFINSATSFIAGFVIFSVLGYMAHTLGVRIEDVATEG...
4XP4_3_k12
0
-3.1
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753
P0DOX7
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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174
Q9T0I8
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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9E2B_1_k12
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P09838
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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5D49_2_k12
0
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23474
P08164
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COc1ccc(NC(C)=O)cc1Cl
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5N53_1_k12
2
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8117
Q8IXJ6
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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7C6L_6_k12
0
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753
P04058
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3QZT_1_k12
0
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753
P00760
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4I8J_1_k12
0
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311
P9WNM5
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O=C(O)CC(O)(CC(=O)O)C(=O)O
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4BZQ_3_k12
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s706
P73248
[CH1][Branch1][Ring1][OH0][H][CH0][=CH0][Branch2][Ring2][Ring2][NH0][Branch1][C][H][CH1][=CH0][Branch2][Ring1][=Branch1][CH2][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH1][=CH1][Ring1][#Branch2][NH0][Ring2][Ring1][Ring2][H][NH0][Branch1][C][H][CH1][Branch1][=Branch1][...
NC1NC2=C(NC(CNc3ccc(C(=O)O)cc3)=CN2)C(O)N1
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QELILSEENKTNIAVLNLGTNDRRNAVLILETALHLVEKYLGKIINTSYLYETVPVNYINELMQNLEESKYEENKELIDKCEEYETFLKNGKVDNSILKEVNVENYLLECNNIIVKNDEIMKSYFYNLTVVVKTFVNDPLSMLVVIKYIEELMKIIDIDILFFNDFTIFMKNIKLEKNMIYKILSKYIHLEDPQEIINNMVDNIEFLSIPHVYTTHRYSILLCLNDMIPEYKHNVLNNTIRCLYNKYVSRMKEQYNINIKENNKRIYVLKDRISYLKEKTNIVGILNVNVEPKRAVQRMFEMINEGASVIDIGGESSGPF...
6JWS_1_k12
1
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64960
Q55088
[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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3VGG_2_k12
2
-5.5
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s820
P30274
[CH1][Branch1][=C][NH0][Branch1][C][H][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH0][=CH0][Branch2][Ring1][=Branch2][NH0][Branch1][C][H][CH1][Branch1][=N][NH0][Branch1][C][H][C@H1][Branch1][Ring1][CH2][CH3][CH2][OH0][H][NH0][Ring2][Ring1][Branch2][H][NH0][Branch1][=Branch1][C@@H1][Branch1][C][CH3][CH3][CH...
CC[C@H](CO)NC1NC2=C(NCN2C(C)C)C(NCc2ccccc2)N1
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3DDQ_2_k12
1
-9
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