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
477372
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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VERIVSRDIARGYERIPIPCVNAVDSEPCPSNYKYVSQNCVTSPMNIDRNITHLQYCVCIDDCSSSNCMCGQLSMRCWYDKDGRLLPEFNMAEPPLIFECNHACSCWRNCRNRVVQNGLRARLQLYRTRDMGWGVRSLQDIPPGTFVCEYVGELISDSEADVREEDSYLFDLDNKDGEVYCIDARFYGNVSRFINHHCEPNLVPVRVFMAHQDLRFPRIAFFSTRLIEAGEQLGFDYGERFWDIKGKLFSCRCGSPKCRHS
6MBP_1_k12
0
-2.5
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174
A5K3U9
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6K10_1_k12
0
-2.1
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90655273
P09211
[CH2][Branch1][#Branch2][CH2][NH0][CH2][CH2][OH0][CH2][CH2][Ring1][=Branch1][S@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H]
OS(O)(O)CCN1CCOCC1
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3GUS_1_k12
0
-4.3
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s719
O23171
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][O][CH2][OH0][CH1][Branch1][Ring2][CH2][CH2][CH3][OH0][H][OH0][C@@H1][Branch1][Ring1][OH0][H][CH2][CH2][CH3]
CCCC(O)OC[C@@H](CO)O[C@@H](O)CCC
MdFvRlKlLlAlAlElClFqGlTlFlWlLlVlFlGqGlClGlSlAvVlLpAaAqGpFpPdEpLrGgIcGhFlAlGnVsAlLlArFnGlLvTsVqLlTvMsAcFlAvVcGcHvIpSnGvGrHdFlNfPlAlVlTqIlGlLcWvAlGlGpRnFhPdApKvEcVnVvGsYsVvIvAsQsVlVvGsGlIqVvAsAlAvLvLsYvLvIvAsSvGvKdTpGpFdDdAlAqAvSvGvFsAlSaNwGdYaGaEvHqSqPlGqGrYhShMvLvSvAvLlVvVlElLlVqLlSlAlGvFlLnLlVqIlHcGvAcTpDpKpFpAhPdApGp...
MFRKLAAECFGTFWLVFGGCGSAVLAAGFPELGIGFAGVALAFGLTVLTMAFAVGHISGGHFNPAVTIGLWAGGRFPAKEVVGYVIAQVVGGIVAAALLYLIASGKTGFDAAASGFASNGYGEHSPGGYSMLSALVVELVLSAGFLLVIHGATDKFAPAGFAPIAIGLALTLIHLISIPVTNTSVNPARSTAVAIFQGGWALEQLWFFWVVPIVGGIIGGLIYRTLL
2ABM_5_k12
0
-4.2
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136295
P33247
[CH3][CH0][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][CH0][Branch1][C][FH0][=CH1][Ring1][=Branch2]
Cc1cc(F)ccc1O
GdFlKvQvDvIlAvTvLcRvGvDpLvRlTvYlAlQlDvIlFvLvAlFlLcNvKvYpPvDvEvKcRvNlFvKvNvYcVpGpKdSdDsQvErLlKnSvMdAvKcFsGsDvHvTsEsKvVvFsNvLvMvMsEvVqAsDvRcAdTdDlClVaPgLdAlSvDsAlSlTcLcVlQpMpKpQsHcSvGpLdTaTlGvNsFlElKsLsFlVvAsLsVlEvYvMvRvApSdGpQdSpFdDpSsQvSsWsDnRvFnGsKvNnLsVsSvAsLnSvSvAsGpMgKd
GFKQDIATLRGDLRTYAQDIFLAFLNKYPDEKRNFKNYVGKSDQELKSMAKFGDHTEKVFNLMMEVADRATDCVPLASDASTLVQMKQHSGLTTGNFEKLFVALVEYMRASGQSFDSQSWDRFGKNLVSALSSAGMK
6ONG_1_k12
2
-6.1
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
753
Q5FAC0
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
MdEfQwHwQwVaWfAwYaQdTlKvTvHlSgVtTdLiNdSiVdDgIdPdAdLaAaAaDqDkIwLkVfQqNfQfAkIaGwIdNdPpVlDqWsKvFcIsKvApNvPpIvNdWdSdNtGgHaVgPaGgVfDkGtAwGgVaItVdKdVhGhAnKnVdDdSpKvMrLhGgRfRtVwAiYfHgTaSaLrKrRhHrGhSdFlAiErFmTdVmLdNgTvDlRtViMaTgLaPdDpNqLdSdFrEqRnArArAlLdPdCvPlLpLlTlAlWvQvAlFlEvKvIaPdLdTdKpQfRqEeVeLeIeVeGdFdGaAsVnNvNlLqLnTlQqMv...
MEQHQVWAYQTKTHSVTLNSVDIPALAADDILVQNQAIGINPVDWKFIKANPINWSNGHVPGVDGAGVIVKVGAKVDSKMLGRRVAYHTSLKRHGSFAEFTVLNTDRVMTLPDNLSFERAAALPCPLLTAWQAFEKIPLTKQREVLIVGFGAVNNLLTQMLNNAGYVVDLVSASLSQALAAKRGVRHLYREPSQVTQKYFAIFDAALVPSLKANGHIICIQDRRTISYHEIALGALHDFGDRQDWQILMQQGEALLTLIAQGKMEIAAPDIFRFEQMIEALDHSEQTKLKTVLTLNE
3GOH_1_k12
0
-2.8
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753
Q8A9S3
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6FBA_2_k12
0
-2.7
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s531
P27302
[CH2][Branch2][Ring2][=Branch2][NH0][NH0][Branch1][C][H][NH0][Branch1][C][H][CH0][Branch2][Ring1][Branch2][CH2][NH0][Branch1][C][H][S@][=Branch1][C][=OH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH0][Branch1][C][IH0][CH1][=CH1][Ring1][#Branch1][=CH1][Ring2][Ring1][Ring2][CH0][Branch2][Ring1][P][NH0][CH2][CH2][C@@H1][Branch...
O=C(CN1C=C(CNS(=O)(=O)c2ccc(I)cc2)NN1)N1CCC(C2NC(c3cccs3)NO2)CC1
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GDDRELAILATAENLLEDRPLADISVDDLAKGAGISRPTFYFYFPSKEAVLLTLLDRVVNQADMALQTLAENPADTDRENMWRTGINVFFETFGSHKAVTRAGQAARATSVEVAELWSTFMQKWIAYTAAVIDAERDRGAAPRTLPAHELATALNLMNERTLFASFAGEQPSVPEARVLDTLVHIWVTSIYGEN
3O8H_1_k12
1
-13.3
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679
P00760
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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6SY3_2_k12
0
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Q8VE98
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753
Q9H2K2
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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2VI4_1_k12
0
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8117
P60016
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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8GD3_2_k12
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s602
Q9I2Q1
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5TZF_1_k12
1
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447315
P9WP01
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O=C(O)[C@@H](O)[C@@H](O)C(=O)O
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4JQ1_1_k12
0
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8134
P11838
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][CH3]
COCCOCCO
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8SRY_2_k12
0
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444205
P0A9W5
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4OFY_1_k12
0
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12389
Q88Q83
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5H2M_9_k12
0
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54261644
O31764
[CH2][Branch1][Branch1][CH2][CH2][OH0][H][CH1][=CH1][CH2][OH0][H]
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4EGW_1_k12
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174
Q9GK12
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6YEN_2_k12
0
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679
P53396
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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ADNLTLRYRSLVYQLNFDQTLRNVDGTWAPRELVLVVQVHNRPEYLRLLLDSLRKAQGIDNVLVIFSHDFWSTEINQLIAGVNFCPVLQVFFPFSIQLYPNEFPGSDPRDCPRDLPKNAALKLGCINAEYPDSFGHYREAKFSQTKHHWWWKLHFVWERVKILRDYAGLILFLEEDHYLAPDFYHVFKKMWKLKQQECPECDVLSLGTYSASRSFYGMADKVDVKTWKSTEHNMGLALTRNAYQKLIECTDTFCTYDDYNWDWTLQYLTVSCLPKFWKVLVPQIPRIFHASAQIESLLNNNKQYMFPETLTISEKFTVVA...
5VCR_2_k12
0
-1.9
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16047671
Q46E80
[OH0][=CH0][Branch2][Ring1][#Branch1][NH0][Branch1][C][H][CH2][CH2][CH2][CH2][C@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][CH0][=Branch1][C][=OH0][OH0][H][C@@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][CH2][CH2][CH2][CH2][NH0][Branch1][C][H][H]
NCCCC[C@H](N)C(=O)NCCCC[C@H](N)C(=O)O
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MALLTPDDLININMQLQKADSAVQEVTGLDIKGICKALYGTFSSSEKVGIVPVTSGNGIIGNFSASLHAITQYFGFDSFVTDMPDVSGYYEAVQNGAEIILMADDRTFLAHNLKNGKMANNQPCTGIIYAEIASRYLKADSKDVLVVGLGKVGFPGAEHLVQKDFRVYGYDADETLLERATSNLGIIPFDPANPKKFSIIFEATPCANTIPEAVLSENCVLSTPGIPCAISEELRDKYEVQLIAEPLGIGTASMLYSVL
4Q3C_2_k12
2
-6.5
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s204
Q5RB23
[CH0][=Branch1][C][=OH0][Branch2][Ring1][=Branch2][NH0][Branch1][C][H][CH2][CH2][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH2][CH2][SH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH3][C@H1][Branch1][P][C@@][Branch1][C][CH3][Branch1][C][CH3][CH2][OH0][PH0][Branch1][Ring1][OH0][H][OH0][H][OH0][H]
CCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)COP(O)O
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GFLKGKKGLIVGVANNKSIAYGIAQSCFNQGATLAFTYLNESLEKRVRPIAQELNSPYVYELDVSKEEHFKPLYDSVKKDLGSLDFIVHSVAFAPKEALEGSLLETSKSAFNTAMEISVYSLIELTNTLKPLLNNGASVLTLSYLGSTKYMAHYNVMGLAKAALESAVRYLAVDLGKHNIRVNALSAGPIRTLASSGIADFRMILKWNEINAPLRKNVSLEEVGNAGMYLLSSLSSGVSGEVHFVDAGYHVMGMGAVEEKDNKATLLWDLHKSSMALFEDIQAVIAEQLNVDAAQVTPEAEFVKDLGADSLDVVELIMAL...
8JFN_1_k12
1
-7.1
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753
P9WFT3
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
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GEIAKALREIAKALRECAWAHREIAKALRGGEIAKALREIAKALRECAWAHREIAKALRG
5EZA_2_k12
0
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s435
Q9ZGI5
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3MJT_1_k12
1
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176
Q4WL81
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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3CEZ_1_k12
0
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6503
P18031
[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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5KA1_4_k12
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90655273
Q6J4G7
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5L5H_1_k12
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s890
P0DTC9
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5B1Y_1_k12
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s733
Q16698
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CC1=C(Cl)C(OCC(=O)N2CCN(C)CC2)Nc2sc(C(=O)NC3CC3)c(N)c21
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4MQT_2_k12
1
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8117
P04058
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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6H14_2_k12
0
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753
Q8P8J2
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3KZM_2_k12
0
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s454
P31947
[SH0][CH0][Branch1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][=CH1][CH1][=CH0][Ring1][O][CH0][=Branch1][=Branch1][=N+1][Branch1][C][H][H][NH0][Branch1][C][H][H]
NC(=[NH2+])c1ccc(-c2ccccc2)s1
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GAMGSMERASLIQKAKLAEQAERYEDMAAFMKGAVEKGEELSCEERNLLSVAYKNVVGGQRAAWRVLSSIEQKSNGPEVREYREKVETELQGVCDTVLGLLDSHLIKEAGDAESRVFYLKMKGDYYRYLAEVATDKKRIIDSARSAYQEAMDISKKEMPPTNPIRLGLALNFSVFHYEIANSPEEAISLAKTTFDEAMADLHTLSEDSYKDSTLIMQLLRDNLTLWT
6RWI_1_k12
0
-4.1
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s2
B5Y007
[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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RMAEQQLYIHGKFVAATSGKTFETINPATGEVLATVQAAGREDVDRAVKSAQQGQKVWAAMSAMARSRILRKAVDILRERNDELARLETLDTGKPLSETAAVDIVTGADVLEYYAGLIPALEGSQIPLRDSSFVYTRREPLGVVAGIGAWNYPIQIALWKSAPALAAGNAMIFKPSEVTPLTALKLAEIYREAGLPDGVFNVLPGIGAETGQYLTEHPDIAKISFTGGVASGKKVMANSAASSLKEVTMELGGKSPLIIAEDANLDLAADIAMMANFYSSGQVCTNGTRVFVPAKFKAEFEHKILERVGRIRAGDLFADD...
8U9B_5_k12
2
-5.4
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444205
P00760
[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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ANGYANSVYFTNWGIYDRNFQPADLVASDVTHVIYSFMNLQADGTVISGDTYADYEKHYADDSWNDVGTNAYGCVKQLFKVKKANRGLKVLLSIGGWTWSTNFPSAASTDANRKNFAKTAITFMKDWGFDGIDIAWAYPADATQASNMILLLKEVRSQLDAYAAQYAPGYHFLLTIAAPAGKDNYSKLRLADLGQVLDYINLMAYDYAGSFSPLTGHDANLFNNPSNPNATPFNTDSAVKDYINGGVPANKIVLGMPIYGRSFQNTAGIGQTYNGVGSGSWEAGIWDYKALPKAGATVQYDSVAKGYYSYNSATKELISF...
7AKQ_1_k12
2
-5.7
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s651
P00396
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7ZYP_1_k12
1
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5288834
Q70LL3
[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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HCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFDSASVYNTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLERSLQKLQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEAMEKCKDAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLDFCKSKDIVLVAYGVLGTQRYGGWVDQNSPVLLDEPVLGSMAKKYNRTPALIALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLNRNMRYIPAAIFKGHPNWPFLDEY
2HEJ_3_k12
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s743
Q9C8W3
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2AD5_1_k12
1
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152304
P55245
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O=C(O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO
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8DE5_3_k12
0
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174
Q84KJ5
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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7BT8_4_k12
0
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5EO6_1_k12
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445184
P03476
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4AD5_2_k12
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O95696
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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1OHV_2_k12
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5496819
P00798
[NH0][Branch2][Ring2][Branch2][CH0][=Branch1][C][=OH0][C@H1][Branch1][C][CH3][NH0][Branch2][Ring1][O][CH0][=Branch1][C][=OH0][C@H1][Branch1][C][CH3][NH0][Branch1][#C][CH0][=Branch1][C][=OH0][OH0][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][H][H][Branch1][C][H][C@@H1][Branch1][#Branch1][CH2][C@@H1][Branch1][C...
COC(=O)[C@H](Cc1ccccc1)O[P@](=O)(O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1
AdAdSkGfVkAwTkNwTfPaTdApNlDsEqEfYiIwTtPwVkTdIwGqGrTfTiLfNtLaNtFeDkTlGfSaAwDaLaWeVfFeSaTpElLePdAvSvQlQcSpGlHgSgVhYdNyPcSvAnTfGwKaEfLpSpGpYkTkWfSkIdSaYdGlDvGgSkSiAwSiGaNgVwFtTfDtSwVmTdVgGrGrVqTiAqHhGrQaAiVyQgAyAtQnQdItSdAvQvFsQsQpDdTsNnNgDgGtLyLqGyLnAfFaSqSvIrNaTgVmQpPpQdSgQgTgTgFsFlDvTrVcKqSvSvLaAcQaPsLkFwAkVwAaLdKaHgQr...
AASGVATNTPTANDEEYITPVTIGGTTLNLNFDTGSADLWVFSTELPASQQSGHSVYNPSATGKELSGYTWSISYGDGSSASGNVFTDSVTVGGVTAHGQAVQAAQQISAQFQQDTNNDGLLGLAFSSINTVQPQSQTTFFDTVKSSLAQPLFAVALKHQQPGVYDFGFIDSSKYTGSLTYTGVDNSQGFWSFNVDSYTAGSQSGDGFSGIADTGTTLLLLDDSVVSQYYSQVSGAQQDSNAGGYVFDCSTNLPDFSVSISGYTATVPGSLINYGPSGDGSTCLGGIQSNSGIGFSIFGDIFLKSQYVVFDSDGPQLGFA...
1PPM_3_k12
1
-8.8
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174
P50128
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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SMQEEDTFRELRIFLRNVTHRLAIDKRFRVFTKPVDPDEVPDYRTVIKEPMDLSSVISKIDLHKYLTVKDYLRDIDLICSNALEYNPDRDPGDRLIRHRACALRDTAYAIIKEELDEDFEQLCEEIQESR
5QXY_2_k12
0
-2.1
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s708
P11364
[P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Branch1][Ring1][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][C@@][Branch1][C][CH3][Branch1][C][CH3][C@@H1][Branch1][Ring1][OH0][H][CH0][Branch2][Ring1][#Branch1][NH0][Branch1][C][H][CH2][CH2][CH0][Branch1][=N][NH0][Branch1][C][H][CH2][CH2][SH0][...
CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H]2[C@](O)([C@@H]1OP(=O)(O)O)[N@@+]21CNC2=C(N)NCNC21
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MKTEKDKMLAGEMYIADDEELVADRVEAKRLTRLYNEAVETGDERRFTLLNQLLGSSADGKAQINPDFRCDYGYNIHVGKSFFANFNCVILDVCEVRIGDHCMFAPGVHIYTATHPLHPVERNSGKEYGKPVKIGNNVWVGGGAIINPGVSIGDNAVIASGAVVTKDVPNNVVVGGNPAKVIKTIEEAMKTEKDKMLAGEMYIADDEELVADRVEAKRLTRLYNEAVETGDERRFTLLNQLLGSSADGKAQINPDFRCDYGYNIHVGKSFFANFNCVILDVCEVRIGDHCMFAPGVHIYTATHPLHPVERNSGKEYGKPV...
3IGJ_2_k12
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2PIW_2_k12
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174
P28773
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5D22_2_k12
0
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176
P16009
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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4YJ4_2_k12
0
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164513220
P0DTC1
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5SPD_2_k12
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311
P33673
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7XH0_1_k12
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8761
P11172
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5288845
P11609
[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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STAGKVIKCKAAVLWEEKKPFSIEEVEVAPPKAHEVRIKMVATGICRSDDHVVSGTLVTPLPVIAGHEAAGIVESIGEGVTTVRPGDKVIPLFTPQCGKCRVCKHPEGNFCLKNDLSMPRGTMQDGTSRFTCRGKPIHHFLGTSTFSQYTVVDEISVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTQGSTCAVFGLGGVGLSVIMGCKAAGAARIIGVDINKDKFAKAKEVGATECVNPQDYKKPIQEVLTEMSNGGVDFSFEVIGRLDTMVTALSCCQEAYGVSVIVGVPPDSQNLSMNPMLLLSGRTWKGAIFG...
4DWV_2_k12
0
-3.5
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8117
P07550
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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2BLY_1_k12
0
-2.8
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753
P29473
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
GdPdKpFaPdRwVwKaNfWvEvLvGgSdIiTaYgDfTpLlCqAvQqSfQpQdDdGfPdCdTdPpRvRdCdLpGlSpLdVpLdPdRdAlEvQvLlLlSvQlAlRlDvFlIlNqQvYvYcSvSvIvKvRcSrGpSpQvAvHsEvEvRvLnQvEvVqEvAvEcVcAvSpTfGvTgYdHdLdRdEpSvEsLvVvFvGqAvKlQvAqWlRqNaAePqRlCdVlGqRnIvQcWsGvKfLeQaVeFaDeAaRqDvCdSaSdAqQvEvMvFvTvYvIvClNvHvIlKcYqAqTcNvRlGqNaLgRgSkAyIkTyVfFyPhQwRdAdPd...
GPKFPRVKNWELGSITYDTLCAQSQQDGPCTPRRCLGSLVLPRAEQLLSQARDFINQYYSSIKRSGSQAHEERLQEVEAEVASTGTYHLRESELVFGAKQAWRNAPRCVGRIQWGKLQVFDARDCSSAQEMFTYICNHIKYATNRGNLRSAITVFPQRAPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQHGWTPGNGRFDVLPLLLQAPDEAPELFVLPPELVLEVPLEHPTLEWFAALGLRWYALPAVSNMLLEIGGLEFSAAPFSGWYMSTEIGTRDLCDPHRYNILEDVAVCMDLDTRTTSSLWKD...
3N6F_1_k12
0
-3.7
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s560
P00396
[C@H1][Branch2][Ring1][Branch2][CH2][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][Branch2][Ring1][Branch2][CH2][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH1][=CH1][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][OH0][CH0][=Branch1][C][=...
CCCCCCCCC=CCCCCCCCC(=O)O[C@H](COC(=O)CCCC=CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC
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2DYS_7_k12
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3X1F_2_k12
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8172
P0A017
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OCCOCCOCCO
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4R9X_1_k12
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753
O74933
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2YQH_2_k12
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s626
Q0T7B1
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1E4V_1_k12
1
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s591
Q5R5H1
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4TVW_1_k12
1
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445935
P42212
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Q05769
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P9WPA5
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6QMF_2_k12
0
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11006
Q01781
[CH2][Branch1][Branch2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCCCCCC
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6W82_3_k12
0
-3.8
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10465
Q04416
[CH2][Branch1][N][CH2][CH2][CH2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
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6GF9_1_k12
2
-6.6
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753
P0DOX5
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OCC(O)CO
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8DOZ_2_k12
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s126
Q4H4F5
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NC1NC(=O)C2=C(N1)N([C@@H]1O[C@@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O)CN2
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KPITVMLLGSGESGKSTIAKQLKILFGGGFPEQERATHKSSICSNVVTCMRTLIEQSAILNHPMKYQPKSKEFTTEDPVTLPFSPELVGDVEALWADEGIQATYEESAKFQLPDCAKYLFENVKRIAMEDYVPTEEDLIHNRTKTTGIHEYDFVVKDIPFHLIDVGGQRSERKWVSFFSDVDCAIFVTSLAEYDMKLYGNTSRLTESIAVFKDIMTNEFLKGAVKLIFLNKMDLFEEKLTKVPLNTIFPEYTGGDNAVMGAQYIQQLFTGKLQTEEMNIEKVYTNPTNATDGSNIKRVFMLAVDVIMKNMAANGKMR
4FID_1_k12
1
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6GDO_2_k12
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s483
P22525
[C@H1][Branch2][Ring1][#Branch1][SH0][C@H1][CH2][C@H1][Branch1][#Branch2][CH0][Branch1][=Branch1][NH0][Branch1][C][CH3][CH3][=OH0][NH0][Branch1][C][H][CH2][Ring1][O][CH1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][NH0][Branch1][C][H][C@@H1][Branch1][=N][C@H1][Branch1][Ring2][CH2][OH0][H][C@@H1][Branch1][C][CH3]...
C[C@@H]1[C@H]([C@H](CO)[C@@H](C)O)NC(C(=O)O)[C@@H]1S[C@@H]1CN[C@@H](C(=O)N(C)C)C1
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PGDSPVAVSEQGEALPQARTQIESQLPAGYKPVYLNQLQLLYAARDMQPMWENRDAVKAFQQQLAEVAIAGFQPQFNKWVELLTDPGVNGMARDVVLSDAMMGYLHFIANIPVKGTRWLYSSKPYALATPPLSVINQWQLALDKGQLPTFVAGLAPQHPQYAAMHESLLALLCDTKPWPQLTGKATLRPGQWSNDVPALREILQRTGMLDAAYDNELVEAVKRFQAWQGLGADGAIGPATRDWLNVTPAQRAGVLALNIQRLRLLPTELSTGIMVNIPAYSLVYYQNGNQVLDSRVIVGRPDRKTPMMSSALNNVVVNPP...
6NTW_1_k12
2
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449402
P50613
[NH0][Branch2][Ring1][Branch1][CH0][=Branch1][C][=OH0][C@@][Branch1][Ring1][CH2][CH3][C@][Branch1][C][ClH0][Branch1][C][ClH0][C@@H1][Ring1][#Branch1][CH3][Branch1][C][H][C@H1][Branch1][C][CH3][CH0][=CH1][CH1][=CH0][Branch1][C][ClH0][CH1][=CH1][Ring1][#Branch1]
CC[C@@]1(C(=O)N[C@H](C)c2ccc(Cl)cc2)[C@@H](C)C1(Cl)Cl
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DEITFSDYLGLMTCVYEWADSYDSKDWDRLRKVIAPTLRIDYRSFLDKLWEAMPAEEFVGMVSSKQVLGDPTLRTQHFIGGTRWEKVSEDEVIGYHQLRVPHQRYKDTTMKEVTMKGHAHSANLHWYKKIDGVWKFAGLKPDIRWGEFDFDRIFEDGRETFG
2STD_1_k12
1
-9.8
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101386
P9WMC1
[CH0][Branch1][=N][CH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][=CH1][CH1][=CH1][CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][=CH1][Ring2][Ring1][C]
O=C(O)c1cccc(C(=O)c2ccccc2)c1
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7QB6_1_k12
1
-9.5
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445395
P0A3E0
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3ESZ_1_k12
1
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s76
Q8I566
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CC1=C(O)C(C)NC=C1COP(=O)(O)O
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4O6Z_1_k12
2
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s754
Q54277
[CH3][NH0][Branch2][Ring2][Branch2][CH2][CH0][=CH1][NH0][Branch1][C][H][CH0][=CH0][Branch1][Branch1][NH0][Ring1][#Branch1][H][C@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Ring1][#C][H][CH0][=CH1][CH1][=CH0][Branch2][Ring1][N][CH1][Branch2][Ring1...
CN(CC1=CNC2=C(N1)[C@H](N)NC(N)N2)c1ccc(C(O)N[C@@H](CCC(=O)O)C(=O)O)cc1
MdIaVeSeFeMaVaAeMaDeEpNvRqVfIqGaKaDpNlNeLgPlWdRfLaPvSvEvLvQvYvVvKcKvTvTcMaGqHePaLeIeMeGeRvKsNvYvEvArIvGvRdPaLdPpGrRyRaNyIeIyVeTdRcNdEpGpYdHdVdEpGnChEhVyAdHpSdVpEvEsVvFvEvLvCcKvNpEpEdEyIhFyIhFhGdGdAqQvIsYvDvLvFcLvPvYpVhDfKkLyYkIyTkKyIwHhHdAdFgEpGhDpTdFgFrPdEdMdDdMdTpNfWwKdEwVdFdVkEdKwGdLdTdDdEdKrNrPpYtTtYmYmYiHtVmYtEgKg...
MIVSFMVAMDENRVIGKDNNLPWRLPSELQYVKKTTMGHPLIMGRKNYEAIGRPLPGRRNIIVTRNEGYHVEGCEVAHSVEEVFELCKNEEEIFIFGGAQIYDLFLPYVDKLYITKIHHAFEGDTFFPEMDMTNWKEVFVEKGLTDEKNPYTYYYHVYEKQ
3DAT_2_k12
1
-9.1
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753
P84751
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
SdDpRdPpFpKpQvRvRdSdFlAvDvRlClKvEvVlQvQvIvRcDvQvHpPvSqKwIaPwVeIfIeEaRaYaKpGpEaKdQpLfPdVtLaDpKdTgKiFdLtVhPgDqHaVaNfMqSlEvLvVvKvIvIvRcRvRrLrQvLdNdPpTpQwAdFkFaLkLaVwNdQrHrShMhVdSdVrSrThPgIvAnDvIcYqEvQvEqKpDdEpDsGrFyLtYyMiVhYmAhStQpEvTvFvGpFd
SDRPFKQRRSFADRCKEVQQIRDQHPSKIPVIIERYKGEKQLPVLDKTKFLVPDHVNMSELVKIIRRRLQLNPTQAFFLLVNQHSMVSVSTPIADIYEQEKDEDGFLYMVYASQETFGF
5CX3_1_k12
0
-2.6
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753
Q9NTG7
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
KdVqFdGdRlClErLvAlAvAlMlKvRvHlGpLpDaNcYlRvGhYdShLsGlNlWlVsCqAqAlKcFvEpSpNvFrNqTqQqAdTwNdRaNdTpDlGrSwTiDfYgGgIsLnQrIhNiSqRqWeWdCaNpDqGpRgTrPpGnSrRhNnLvClNvIyPhCsSvAvLsLsSdSpDnInTnAsSvVsNvCsAvKsKvIvVcSvDpGpNpGhMcNvAvWrVvAcWsRvNvRpCpKpGpTdDpVsQvAvWsInRpGpChRdLd
KVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDITASVNCAKKIVSDGNGMNAWVAWRNRCKGTDVQAWIRGCRL
8D8F_1_k12
0
-3.1
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11987779
P01857
[CH1][=CH0][CH0][=Branch1][=Branch1][=CH1][CH1][=CH1][Ring1][=Branch1][CH0][=CH0][Branch1][Branch1][NH0][Ring1][Branch2][H][C@H1][NH0][Branch1][=Branch1][CH2][CH0][Ring1][Branch2][=OH0][CH2][CH2][CH2][CH2][Ring1][=Branch2]
O=C1CN2CCCC[C@H]2c2[nH]c3ccccc3c21
KdEkAdVkIfIkMkNwVwAfAaHpHpGpSdEwLfNkGpEqLlLlLlNvSlIlQvQvAlGqFwIdFqGdDpMpNqIwYtHfRrHaLpSdPsDpGpSpGhPdAgLqFkStLkAfNaMpVpKpPpGgThFdDdPsEpMpKhDtFdTtTgPrGtVmTmIiFmMgQmVpPdSdYdGpDcEnLvQvLsFvKvLsMsLvQvSsAsQvHsIsAnDvErVrGvGtVaVmLaDgDpQvRrRhMhMdTdPpQvKvLnRvEvYsQvDvIvIrRvEvVrKvDpAd
KEAVIIMNVAAHHGSELNGELLLNSIQQAGFIFGDMNIYHRHLSPDGSGPALFSLANMVKPGTFDPEMKDFTTPGVTIFMQVPSYGDELQLFKLMLQSAQHIADEVGGVVLDDQRRMMTPQKLREYQDIIREVKDA
1S1J_1_k12
2
-6.6
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176
640596
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2VB1_2_k12
0
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123223
Q796K9
[CH2][Branch1][Ring2][OH0][CH2][CH3][CH2][OH0][CH3]
CCOCCOC
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6MFC_1_k12
0
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445184
Q01786
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OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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3TIC_3_k12
0
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753
P24627
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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EAKPKIDKDFKGKANPDTPRVDKDTPVNHQVGDVVEYEIVTKIPALANYATANWSDRMTEGLAFNKGTVKVTVDDVALEAGDYALTEVATGFDLKLTDAGLAKVNDQNAEKTVKITYSATLNDKAIVEVPESNDVTFNYGNNPDHGNTPKPNKPNENGDLTLTKTWVDATGAPIPAGAEATFDLVNAQAGKVVQTVTLTTDKNTVTVNGLDKNTEYKFVERSIKGYSADYQEITTAGEIAVKNWKDENPKPLDPTEPKVVTYGKKFVKVNDKDNRLAGAEFVIANADNAGQYLARKADKVSQEEKQLVVTTKDALDRAVA...
2X9W_1_k12
0
-3.2
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676157
P04693
[NH0][Branch1][C][H][CH1][=CH0][Branch1][=N][CH2][C@@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][OH0][H][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring2][Ring1][C][Ring1][=Branch1]
O=C(O)[C@@H](O)Cc1c[nH]c2ccccc12
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MFERIDYYAGDPILGLVEKFAADNNPDKVNLGIGIYYDESGVMPVLDCVKIAEQRIADPISPRPYLPMAGLPGHRKGCQELLFGKDAPVLKDGLVATIATIGGSGALKVGAEFIHEWFPQSKCYVSDPTWGNHIAIFEGCDIEVGKYPYYDTATGGIKFDEMIAFFETLNKDDVLLLHPCCHNPTGVDLTREQWDTVLNVIQERELIPFMDIAYQGFGEDMDSDAYAIRKAVDMGLPLFVSNSFSKNLSLYGERVGGLSVVCPTVDETERVFGQLNSTVRRIYSSPPSHGGRVVDIVMNDAALHEQWVGEVYAMRDRIKS...
6ZVG_2_k12
1
-7.8
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65094
Q4J894
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6T4X_2_k12
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Q9SCS3
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1H2E_1_k12
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s99
P06239
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8HI5_1_k12
1
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753
Q9H930
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
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7MMS_1_k12
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439550
Q9WYT0
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1BXM_1_k12
1
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79025
O60760
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OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
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2HYR_1_k12
0
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54254447
Q61090
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5URV_2_k12
1
-8.3
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753
P22557
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4WAN_1_k12
0
-3.1
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1567
P00720
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
OCCS
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MNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKAIGRNTNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRAAAINMVFQMGETGVAGFTNSLRMLQQKRWDEAAVNLAKSRWYNQTPNRAKRVITTARTGTWDAYK
1C6M_1_k12
0
-1.8
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753
P29476
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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ITGTSTVGVGRGVLGDQKNINTTYSTYYYLQDNTRGNGIFTYDAKYRTTLPGSLWADADNQFFASYDAPAVDAHYYAGVTYDYYKNVHNRLSYDGNNAAIRSSVHYSQGYNNAFWNGSQMVYGDGDGQTFIPLSGGIDVVAHELTHAVTDYTAGLIYQNESGAINEAISDIFGTLVEFYANKNPDWEIGEDVYTPGISGDSLRSMSDPAKYGDPDHYSKRYTGTQDNGGVHINSGIINKAAYLISQGGTHYGVSVVGIGRDKLGKIFYRALTQYLTPTSNFSQLRAAAVQSATDLYGSTSQEVASVKQAFDAVGVK
5MA7_2_k12
0
-2.6
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6503
P15090
[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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TPQNITDLCAEYHNTQIHTLNDKIFSYTESLAGKREMAIITFKNGATFQVEVPGSQHIDSQKKAIERMKDTLRIAYLTEAKVEKLCVWNNKTPHAIAAISMANTPQNITDLCAEYHNTQIHTLNDKIFSYTESLAGKREMAIITFKNGATFQVEVPGSQHIDSQKKAIERMKDTLRIAYLTEAKVEKLCVWNNKTPHAIAAISMAN
1RF2_1_k12
0
-2.9
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s717
P08179
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NC1NC(=O)c2cc(C[C@H](C(=O)O)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)ccc2N1
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1C3E_1_k12
1
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10635
Q607C7
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C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
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7ZTV_2_k12
1
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90655273
P30140
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OS(O)(O)CCN1CCOCC1
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8RBP_2_k12
2
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[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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