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
P19549
[CH2][C@H1][Branch1][#Branch2][NH0][Branch1][=Branch1][CH0][=Branch1][C][=OH0][CH3][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring2][Ring1][C]
CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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VWKDADTTLFCASDAKAHETEVHNVWATHACVPTDPNPQEIHLENVTENFNMWKNNMVEQMQEDVISLWDQSLQPCVKLTGGSVIKQACPKISFDPIPIHYCTPAGYVILKCNDKNFNGTGPCKNVSSVQCTHGIKPVVSTQLLLNGSLAEEEIIIRSENLTNNAKTIIVHLNKSVEINCTRPSNGDIRKAYCEINGTKWNKVLKQVTEKLKEHFNNKTIIFQPPSGGDLEITMHSFNCRGEFFYCNTTQLFNNTCINGTITLPCKIKQIINMWQGTGQAMYAPPIDGKINCVSNITGILLTRDGGANNTSNETFRPGGG...
4DKP_1_k12
0
-4
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496
P02945
[NH0][Branch1][C][H][Branch1][=N][CH2][CH2][CH2][NH0][Branch1][=Branch1][CH0][Branch1][C][CH3][=OH0][H][CH2][CH2][CH2][CH2][NH0][Branch1][C][H][H]
CC(=O)NCCCNCCCCN
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6E1X_5_k12
2
-5.5
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s419
Q13546
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C[C@@H]1CCC2=C(C1)C(C(=O)N[C@H]1COc3ccccc3N(C)C1=O)NN2
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6NW2_1_k12
1
-11.9
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s514
P03437
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GFFARLKRSLLKTKENLGSGFISLFRGKKIDDDLFEELEEQLLIADVGVETTRKIITNLTEGASRKQLRDAEALYGLLKEEMGEILAKVDEPLNVEGKTPFVILMVGVNGVGKTTTIGKLARQFEQQGKSVMLAAGDTFRAAAVEQLQVWGQRNNIPVIAQHTGADSASVIFDAIQAAKARNIDVLIADTAGRLQNKSHLMEELKKIVRVMKKLDVEAPHEVMLTIDASTGQNAVSQAKLFHEAVGLTGITLTKLDGTAKGGVIFSVADQFGIPIRYIGVGERIEDLRPFKADDFIEALFAR
7O9H_1_k12
1
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s578
P0DTC1
[CH0][Branch1][#Branch2][NH0][Branch1][=Branch1][CH0][Branch1][C][CH3][=OH0][H][=CH0][Branch1][C][CH3][CH1][=CH1][NH0][Branch1][C][H][CH2][Ring1][=N]
CC(=O)NC1=C(C)C=CNC1
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SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
5RE4_2_k12
0
-4.5
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3777159
P18031
[C@@][Branch1][=Branch2][N@@+1][Branch1][C][H][Branch1][C][H][H][Branch1][Ring2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H]
[NH3+]C(CO)(CO)CO
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MEMEKEFEQIDKSGSWAAIYQDIRHEASDFPSRVAKLPKNKNRNRYRDVSPFDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTVGHFWEMVWEQKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIKSYYTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVRESGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVLLEMRKFRMGLIQTADQLRFSYLAVIEGAKFIM
5QG5_1_k12
0
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s1
Q8DIF8
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4TNI_6_k12
2
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s641
P23008
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CC1=CC(CCCOc2c(Cl)cc(C3NC=CO3)cc2Cl)ON1
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2HWD_1_k12
1
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176
P0AB73
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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5GK8_2_k12
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679
Q6P988
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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7BDD_1_k12
0
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76804
P11838
[CH0][Branch1][#Branch1][CH2][NH0][Branch1][C][H][H][=CH1][CH1][=CH0][Branch1][=Branch2][C@@][Branch1][C][FH0][Branch1][C][FH0][FH0][CH1][=CH1][Ring1][=C]
NCc1ccc(C(F)(F)F)cc1
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7QME_2_k12
2
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61743
P29274
[CH2][Branch1][=Branch2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][CH2][CH2][CH1][=CH2]
C=CCCCCCCCC(=O)O
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5K2B_2_k12
0
-4.8
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174
P22906
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5DB5_2_k12
0
-2.2
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445184
P22832
[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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ATLDSWLSNEATVARTAILNNIGADGAWVSGADSGIVVASPSTDNPDYFYTWTRDSGLVIKTLVDLFRNGDTDLLSTIEHYISSQAIIQGVSNPSGDLSSGGLGEPKFNVDETAYTGSWGRPQRDGPALRATAMIGFGQWLLDNGYTSAATEIVWPLVRNDLSYVAQYWNQTGYDLWEEVNGSSFFTIAVQHRALVEGSAFATAVGSSCSWCDSQAPQILCYLQSFWTGSYILANFDSSRSGKDTNTLLGSIHTFDPEAGCDDSTFQPCSPRALANHKEVVDSFRSIYTLNDGLSDSEAVAVGRYPEDSYYNGNPWFLCT...
1DOG_1_k12
0
-4.1
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446996
Q5KUI2
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@H]1O
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3WUD_1_k12
0
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8172
P09889
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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RSPFESFQWKSDIFNCESTDIDNFYLLLEQEMTRLGMVEKNLGEVGKYKVSLYQSPAAKSGLPSLLISAGFHGEESAGPWGLLHFLSEASADLFERVNLSLLPLVNPTGFSRGHRFNKYGENPNRGFVFENGKPKANEHTSVEGKLLLDHAQLLIAACRDGILTCHEDVLSREAYVYSFEPSQVPGRFSLDLRDTLGGYFPIAVDGEIDACPVKDGLIFNHFDTSFEACLVRSGARVGACTETPALQNFDQRVLANSAAMTHFLALCA
3IEH_3_k12
0
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439709
I6Y9J2
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OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O
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1EX2_1_k12
0
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753
C5A5N6
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7N5L_1_k12
0
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6540267
P00742
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COc1cccc(Cn2c(C(=O)NC3CCN(C(C)C)CC3)cc3ccccc32)c1
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IVGGQECKDGECPWQALLINEENEGFCGGTILSEFYILTAAHCLYQAKRFKVRVGDRNTEQEEGGEAVHEVEVVIKHNRFTKETYDFDIAVLRLKTPITFRMNVAPACLPERDWAESTLMTQKTGIVSGFGRTHEKGRQSTRLKMLEVPYVDRNSCKLSSSFIITQNMFCAGYDTKQEDACQGDSGGPHVTRFKDTYFVTGIVSWGEGCARKGKYGIYTKVTAFLKWIDRSMKT
2BQ7_1_k12
1
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s139
Q7ZV22
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3HCA_1_k12
1
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5288845
P15559
[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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7UDR_1_k12
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679
P25321
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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5FZB_2_k12
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s733
P04818
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NC1NC(=O)c2c(Cc3ccc(C(=O)Nc4ccccc4CC(=O)O)cc3)c[nH]c2N1
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6PF4_1_k12
1
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8117
P27170
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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6H0A_1_k12
0
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64982
P02699
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O=C(O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(=O)c3c(O)c2O)[C@H](O)[C@@H](O)[C@@H]1O
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8IME_1_k12
1
-9.5
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s726
Q8N6T7
[C@@H1][Branch2][Ring2][=Branch2][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][C@@H1][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][OH0][Ring1][O][OH0][C@@H1][Branch2][Ring1][=C][NH0][C@@H1][NH0][B...
NC1=C2NCN([C@@H]3O[C@@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]4O[C@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)[C@@H]2NCN1
PdFvTvAqDpKlGdKaCaGaLfPaEfIdFaDdPdPvEvErLlElRvKqVlWvEvLvAlRvLqVlWlQpSwSpSaVeVeFeHeTeGeApGlIqSqTvAvSqGqIrPaDgFqRrGhPnHlGhVqWvTnMqEvEvRvGvLhAhPrKgFgDpTdTdFlElSgAgRaPrTdQlTvHlMlAlLqVqQqLcEvRqVqGpLsLhRqFaLyVeSyQcNdVqDsGcLhHnVqRqSqGaFrPaRvDvKrLyAqEnLfHqGfNhMqFqVwEwEaCfApKpCpKrTdQiYdVrRhDsTdVrVlGcTdMaGqLfKdAfTsGvRaLaCdTpVpAv...
PFTADKGKCGLPEIFDPPEELERKVWELARLVWQSSSVVFHTGAGISTASGIPDFRGPHGVWTMEERGLAPKFDTTFESARPTQTHMALVQLERVGLLRFLVSQNVDGLHVRSGFPRDKLAELHGNMFVEECAKCKTQYVRDTVVGTMGLKATGRLCTVACRGELRDTILDWEDSLPDRDLALADEASRNADLSITLGTSLQIRPSGNLPLATKRRGGRLVIVNLQPTKHDRHADLRIHGYVDEVMTRLMKHLGLEIPAWDGPRVLERALPPLPRPPTPKLKGKCGLPEIFDPPEELERKVWELARLVWQSSSVVFHTGA...
6HOY_1_k12
1
-12.3
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679
P03367
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
PdQdIdTdLvWpKdRfPqLkVwTwIkKaIfGpGnQdLiKdEiAaLgLeDdTaGpAaDaDaTwIeIdEeEdMdSdLdPdGdRdWwKdPwKdMwIdGaGdIpGpGgFiIdKiVwRtQkYdDfQqItIwImEaItAnGrHrKiAdItGtTiVyLtVyGdPdTdPpVgNgIyIhGyRpNvLgLcTvQvIvGpAdTdLdNdFd
PQITLWKRPLVTIKIGGQLKEALLDTGADDTIIEEMSLPGRWKPKMIGGIGGFIKVRQYDQIIIEIAGHKAIGTVLVGPTPVNIIGRNLLTQIGATLNF
2HS1_2_k12
0
-1.9
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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]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
s953
Q99835
[C@H1][Branch2][Ring2][Branch1][NH0][Branch2][Ring1][S][CH0][=Branch1][C][=OH0][CH2][CH2][CH0][=CH1][CH0][Branch1][C][ClH0][=CH1][CH1][=CH0][Ring1][#Branch1][NH0][CH2][NH0][Branch1][C][H][NH0][Branch1][C][H][NH0][Ring1][#Branch1][H][H][Branch2][Ring1][#Branch2][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=CH1][CH1...
O=C(O)Cc1ccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)CCc2cc(Cl)ccc2N2CNNN2)cc1
IdVaGlGwTdAfSdVdRfGlEpWqPqWqQkVkTfLkHwTfTcSvPvThQtRdHtLqCeGiGwSgIaIaGfNfQfWkIiLkTfAfAqHvCsFcYvGpVpEpSaPqKqIrLiRwViYdSgGrIaLfNfQpSvEvIdKdEpDpTrSdFtFwGgVfQpEdIkIaIqHdDpQpYdKdMaAlElSqGdYsDgImAiLmLtKgLtEpTgTtVhNdYdTdDsSnQhRdPhIaSaLaPqSdKvGvDcRpNvVdIqYfTaDwCkWkVaTkGfWqGdYaRnKfLpRpDgKgIgQhNgTgLiQtKmAdKtIwPhLwVdTdNlEvElCqQcKv...
IVGGTASVRGEWPWQVTLHTTSPTQRHLCGGSIIGNQWILTAAHCFYGVESPKILRVYSGILNQSEIKEDTSFFGVQEIIIHDQYKMAESGYDIALLKLETTVNYTDSQRPISLPSKGDRNVIYTDCWVTGWGYRKLRDKIQNTLQKAKIPLVTNEECQKRYRGHKITHKMICAGYREGGKDACKGDSGGPLSCKHNEVWHLVGITSWGEGCAQRERPGVYTNVVEYVDWILEKTQ
3SOR_1_k12
1
-9.5
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53932567
P22303
[C@H1][Branch2][Ring1][#C][CH2][OH0][CH2][CH2][C@H1][Branch1][C][CH3][CH2][CH2][CH2][C@H1][Branch1][C][CH3][CH2][CH2][CH2][C@H1][Branch1][C][CH3][CH2][CH2][CH2][C@@H1][Branch1][C][CH3][CH3][Branch2][Ring1][=C][OH0][CH2][CH2][C@H1][Branch1][C][CH3][CH2][CH2][CH2][C@H1][Branch1][C][CH3][CH2][CH2][CH2][C@H1][Branch1][C][C...
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@H](CO)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
TdGdRdPlEqWlIvWlLlAvLvGlTlAvLlMlGvLvGlTlLvYvFlLvVvKlGcMpGpVdSdDfPpDlAlKvKlFlYsAvIlTqTnLvVlPsAvIlAsFnTvMlYsLvScMvLsLvGpYnGqLwTdMwVaPaFaGpGnEdQiNfPiIdYrWlAsRvYlAvDsWqLlFsTnTvPlLsAlLlLvDsLlAcLsLlVlDvApDdQpGvTvIsLvAlLlVnGvAlDsGnIlMlIsGvTlGqLsVcGlAlLrTdKhVyYlSvYvRsFvVvWsWlAvIsSsTvAvAsMvLvYvInLlYvVcLlFvFpGvFsTlSvKsAlEvSvMaRd...
TGRPEWIWLALGTALMGLGTLYFLVKGMGVSDPDAKKFYAITTLVPAIAFTMYLSMLLGYGLTMVPFGGEQNPIYWARYADWLFTTPLALLDLALLVDADQGTILALVGADGIMIGTGLVGALTKVYSYRFVWWAISTAAMLYILYVLFFGFTSKAESMRPEVASTFKVLRNVTVVLWSAYPVVWLIGSEGAGIVPLNIETLLFMVLDVSAKVGFGLILLRSRAIFGE
3VHZ_3_k12
0
-4.8
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166625056
Q6P9V9
[NH0][Branch1][C][H][Branch2][Ring1][=Branch2][NH0][Branch1][C][H][CH0][=CH1][CH0][Branch1][Ring1][OH0][CH3][=CH0][Branch1][Ring1][OH0][CH3][CH0][Branch1][Ring1][OH0][CH3][=CH1][Ring1][N][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][CH3][CH0][Branch1][Ring1][OH0][H][=CH1][Ring1][#Branch2]
COc1ccc(NNc2cc(OC)c(OC)c(OC)c2)cc1O
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MRECISIHVGQAGVQIGNACWELYCLEHGIQPDGQMPSDKTIGGGDDSFNTFFSETGAGKHVPRAVFVDLEPTVIDEVRTGTYRQLFHPEQLITGKEDAANNYARGHYTIGKEIIDLVLDRIRKLADQCTGLQGFLVFHSFGGGTGSGFTSLLMERLSVDYGKKSKLEFSIYPAPQVSTAVVEPYNSILTTHTTLEHSDCAFMVDNEAIYDICRRNLDIERPTYTNLNRLISQIVSSITASLRFDGALNVDLTEFQTNLVPYPRIHFPLATYAPVISAEKAYHEQLSVAEITNACFEPANQMVKCDPRHGKYMACCLLYR...
7YZ1_1_k12
2
-6.9
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149445585
P50840
[NH0][Branch1][C][H][CH1][Branch1][C][CH3][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][Ring1][CH1][=OH0][CH0][Branch1][Ring2][CH2][OH0][H][=CH1][Ring1][#C]
CC1NC=C(CO)C(C=O)=C1O
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3FHX_2_k12
2
-5.2
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176
P00597
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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7PFJ_1_k12
0
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s562
P83689
[CH1][=Branch2][Ring2][C][=CH1][CH1][=CH0][Branch1][C][CH3][CH1][=CH1][CH1][=CH0][Branch1][C][CH3][CH1][=CH1][CH1][CH1][Branch1][C][CH3][CH0][=Branch1][C][=OH0][CH2][CH2][C@][Ring1][Branch2][Branch1][C][CH3][CH3][CH1][=CH0][Branch1][C][CH3][CH1][=CH1][CH1][=CH0][Branch1][C][CH3][CH1][=CH1][CH0][=CH0][Branch1][C][CH3][C...
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SFTVDSARGIFPNTLTADVVPATIARFNQLNAEDQLALIWFAYLEMGKTITVAALGAANMQFAEITMNQIRQMSFQEQTQVMCDLANRTDTPISRAYGSWTANIKLGFWYQLGEWMAQGIVAPIPSGYKLSANAASVLQAIQGLESGQQITVLRNCVVDMGFDTRVSEPVVVPRDMAQRTQVTIEGIDNPTVLNYMNNMNANDFEVLIELFTPDGALQPPFQKPIVGKDAVLRFFREECQNLKLIPERGVTEPADGGYTQIKVTGKVQTPWFGAGVGMNMAWRFLLSPENKIFFVAIDLLASPKELLNLVR
7QD1_1_k12
1
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P0DJU1
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4LN7_1_k12
0
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311
D2PPM8
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7C27_2_k12
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311
P22045
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7N83_1_k12
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5KPK_1_k12
1
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445184
P13671
[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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3T5O_3_k12
0
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444205
P42556
[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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2NY3_1_k12
0
-4.3
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679
P28720
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
SdGaFdRdKqMdAaFdPdScGvKlVqElGlCqMwVkQwVkTaCaGpThTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVsIlCdTdSpEvDcMqLqNpPhNpYsEvDvLsLcIvRvKdSdNqHvNrFiLwViQgArGpNnVdQtLwRrVfIpGdHwSdMdQqNaCgVmLiKiLtKgVtDpTgAtNsPpKsThPfKaYeKdFfVdRaIdQdPfGlQaTkFwSkVwLqAfCdYaNnGrSgPgSdGdViYgQmCwAtMcRfPnNlFrTwIiKqGdSdFhLdNrGrSrCfGnStVwGtFwNdIdDdYpDgCyVtShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
5RED_1_k12
0
-2
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s705
P15121
[C@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][CH2][C@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][C@@H1][Branch2][Ring1][=Branch2][OH0][C@@H1][C@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][CH2][CH1][=CH0][Branch1][#Branch1][CH2][NH0][Branch1][C][H][H][OH0][Ring1][=N][C@H1][Branch1][Ring1][OH0][H][C@H1][Ring2][Rin...
CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3OC(CN)=CC[C@H]3N)[C@@H](N)C[C@@H]2N)OC[C@]1(C)O
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IHTARLIHTSDLDQETRDGARRMVIEAFRDFTDDFTDDDWDHALGGMHALISHHGALIAHGAVVQRRLMYRGPDGRGHALRCGYVEAVAVREDRRGDGLGTAVLDALEQVIRGAYQIGALSASDIARPMYIARGWLSWEGPTSVLTPTEGIVRTPEDDRSLFVLPVDLPDGLELDTAREITCDWRSGDPW
7CSI_1_k12
1
-8.3
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s171
P22734
[C@@H1][Branch2][Ring1][Ring1][CH2][SH0][CH2][CH2][C@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][CH0][=Branch1][C][=OH0][OH0][H][OH0][C@@H1][Branch2][Ring1][=C][NH0][CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH0][Ring1][O][NH0][Branch1][C][H][CH2][Ring1][#C][C@H...
NC1=C2NCN([C@@H]3O[C@@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]3O)C2NCN1
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5PA3_2_k12
1
-8.8
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70931
A0A0U4EBH5
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COCCOCCOCCOCCOCCOC
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5FIP_6_k12
0
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s723
Q9NTG7
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C[C@H]1C[C@@H](N2C(=O)C[C@@](C)(c3cccc(NC4=CNC(C5CC5)NC4)c3Cl)NC2N)CCO1
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8DSR_1_k12
1
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196
P27103
[CH2][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H]
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5OKU_3_k12
2
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177
P02699
[CH1][=Branch1][C][=OH0][CH3]
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3C9L_7_k12
0
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311
P25125
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5CLJ_4_k12
2
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P11838
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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4KB9_1_k12
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176
P11838
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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5RCP_1_k12
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174
P58154
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6DYV_1_k12
0
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439427
P29476
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2PUW_1_k12
2
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8117
P14779
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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176
P79800
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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2CK1_1_k12
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445395
O28017
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3E10_2_k12
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4DTD_1_k12
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174
P24941
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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3SOM_4_k12
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445395
P31224
[NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH0][=CH0][Ring1][#Branch2][NH0][Branch2][Ring1][=N][CH2][C@@H1][Branch2][Ring1][=Branch1][C@@H1][Branch1][P][C@@H1][Branch1][N][CH2][OH0][P@@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][OH0][H][OH0][H][OH0][H][CH0][=CH1][CH0][Bra...
Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c1[nH]c(=O)[nH]c(=O)c1N2
HdMdDaFvSvFvIvKvAvLcQqTvAvQqQfNwFkVfVkTfDfPpSvLdPpDqNrPfItVqYdAtSgQpGnFvLcNvLvTqGvYdSdLcDvQvIgLhGrRhNhCpRcFqLfQdGdPdEqTwDdPvKvAqVvEvRvIvRvKvAcIvEvQvGqNhDkMdSwVdCwLtLwNtYaRhVpDvGgTdTiFfWiNwQgFkFiIkAhAfLhRaDdApGvGrNdVgTgNmFiVmGmWtQtCdKtVdSdDpQvYvAsAvTvVrTvKvQvQvEvEvEvEvEvAvAvAvNvDd
HMDFSFIKALQTAQQNFVVTDPSLPDNPIVYASQGFLNLTGYSLDQILGRNCRFLQGPETDPKAVERIRKAIEQGNDMSVCLLNYRVDGTTFWNQFFIAALRDAGGNVTNFVGWQCKVSDQYAATVTKQQEEEEEAAAND
6T74_1_k12
1
-10.4
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753
P23903
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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SYVFADEFDGPAGSAPSAAKWTIAKARETIQDPTYWEQPGRIGQYRNDRRNVFLDGKSNLVIRAAKDGDTYYSAKLASVWEGGAGHTWEARIKFNCLTAGAWPAFWLGNTGEGELDIIEWYGNGSWPSATTVHAKSNGGEWKTHNIAVDNGWHRWRTQWDAEGARFWLDYTDGAQPYFEVAASSLPDWPFDQPGYTMFVVLNLAVAGSGGGDPSGGTYPADMLVDWVRVW
3RQ0_1_k12
0
-3
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444205
P24394
[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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PFKVLQEPTCVSDYMSISTCEWKMNGPTQCSTELRLLYQLVFLLSEAHTCIPENNGGAGCVCHLLMDDVVSADQYTLDLWAGQQLLWKGSFKPSEHVKPRAPGNLTVHTQVSDTLLLTWSNPYPPDNYLYNHLTYAVNIWSENDPADFRIYQVTYLEPSLRIAASTLKSGISYRARVRAWAQCYNTTWSEWSPSTKWHN
3BPN_1_k12
0
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104845
Q0CCA0
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6CDU_1_k12
1
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445395
Q5HLA1
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3OF4_3_k12
1
-9.8
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s558
P0DTC1
[CH1][Branch2][Ring1][#Branch2][NH0][Branch1][C][H][CH1][CH1][=CH0][Branch1][=Branch2][C@][Branch1][C][CH3][Branch1][C][CH3][CH3][NH0][Branch1][C][CH3][NH0][Ring1][#Branch2][H][CH0][=CH1][NH0][Branch1][C][H][NH0][Branch1][C][H][CH1][Ring1][#Branch1][NH0][Branch1][C][H][CH1][Branch2][Ring1][=Branch1][NH0][Branch1][C][H]...
CN1NC(NC2NC(N[C@@H]3c4ccccc4C[C@@H]3O)NC3NNC=C32)C=C1C(C)(C)C
HdHpHpHdHqMfRaReIeHeFeVeGaIcGlGdAqGlMrClGlIlAlElVqLcLlNlLvGpYgEaVySeGySeDhLqKdAdSdApVsTvEvRvLsEvKvFsGpAyQhIyFhIhGdHfQaAcEcNsAlDpGpAgDqVaLyVeVySqSqAdIqNdRcApNgPnEvVsAvSsAcLvEvRvRvIrPhVyVyPhRsAvEqMsLvAlEvLvMqRvYvRaHqGeIeAeVeAaGeTdHdGlKqTvTvTlTlSlLlIlAlSlVlFcAvAlGlGvLqDfPeTwFeVdIdGpGsRgLiNdAtApGdTdQpLgGnAnSgRrYyLyVyAyEyAq...
HHHHHMRRIHFVGIGGAGMCGIAEVLLNLGYEVSGSDLKASAVTERLEKFGAQIFIGHQAENADGADVLVVSSAINRANPEVASALERRIPVVPRAEMLAELMRYRHGIAVAGTHGKTTTTSLIASVFAAGGLDPTFVIGGRLNAAGTQLGASRYLVAEADESDASFLHLQPMVAVVTNIDADHMATYGGDFNKLKKTFVEFLHNLPFYGLAVMCVDDPVVREILPQIARPTVTYGLSEDADVRAINIRQEGMRTWFTVLRPEREPLDVSVNMPGLHNVLNSLATIVIATDEGISDEAIVQGLSGFQGV
8EGN_1_k12
1
-8.3
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8117
Q8DIV4
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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EPLTIEGNRFVTLCIMIRTTPWEVSRDVKLHPRDEVDWHTLEGVRALREAFATNNPNGRLTWGFTMNALEDGRKNYREIRDYVVECQKKYGDEVTYFPGYFPAMYLPRERVNREMSEAIEIISKMVGNGYRPQSIMGGFLSADNLRYLAEKENIHVAHAVIWSQHNGGGADGSPSYPFYPSTEHFCKPAQGKSDFIDCVNLDGWTMDFICARRSGQTGHGIDGYNSRRGVGPIETYKGWGLDLGHREVMHTEAIHFDKGLELNGFGWVANIWEAQMVHEFGKDLICDAMKMWVTGTKERWPDTHFVTFGEFGELWRKQYK...
3LM3_1_k12
0
-3.3
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8117
Q04789
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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4RJK_1_k12
0
-2.8
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311
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2AL0_1_k12
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174
Q44467
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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8UFY_2_k12
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445184
P00533
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5XWD_2_k12
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s504
Q5SHE9
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4AP1_1_k12
1
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s294
Q9RW55
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4H6R_2_k12
1
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s1145
P13995
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5QB3_2_k12
1
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s626
P29274
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NC1NC2=CC=C(Br)CC2=C(c2ccco2)N1
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8DU3_3_k12
1
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444205
P40149
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1ARW_1_k12
0
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446996
P02886
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176
Q57431
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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4ES8_2_k12
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Q9Z2X8
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Cc1sc2c(c1C)[C@@H](c1ccc(Cl)cc1)N[C@@H](CC(=O)OC(C)(C)C)[C@H]1NNC(C)N21
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3ONI_1_k12
1
-9
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17472
Q8BHN3
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OCCOCCOCCOCCOCCOCCO
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5IEE_5_k12
0
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92209654
Q99572
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O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@H](COP(=O)(O)O)O2)cc1F
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1O28_2_k12
1
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753
P94538
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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MRKIGIIGGTFDPPHYGHLLIANEVYHALNLEEVWFLPNQIPPHKQGRDITSVESRLQMLELATEAEEHFSICLEELSRKGPSYTYDTMLQLTKKYPDVQFHFIIGGDMVEYLPKWYNIEALLDLVTFVGVARPGYKLRTPYPITTVEIPEFAVSSSLLRERYKEKKTCKYLLPEKVQVYIERNGLYES
2QTM_1_k12
0
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753
O75469
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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8TCD_1_k12
0
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s61
Q00511
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O=c1[nH]c2c(c(=O)[nH]1)NNN2
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3PK5_2_k12
0
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11563
P29016
[CH0][Branch1][Ring1][OH0][H][=CH1][CH1][=CH1][CH0][Branch1][C][BrH0][=CH1][Ring1][=Branch2]
Oc1cccc(Br)c1
IdTdGaTaSkTdVkGaVwGeRaGaVpLvGgDdQiKdNiIaNiTwTgYdSdTqYwYtYfLlQwDhNpTpRaGfNnGiIeFwTeYaDeApKpYqReTaTpLpPdGhSdLtWdAtDdArDpNrQyFqFyAdSnYvDrArPlAvVvDlAlHsYvYlAvGvVlTlYqDcYcYcKcNvVqHvNvRaLrSaYqDlGsNrNrAdAyIaRySeSyVeHnYyShQaGqYdNpNdAwFaWdNpGqSrQyMiVyYwGhDcGhDnGqQfTfFwIgPtLqSsGqGqIsDlVrVsAqHlErLsTvHlAsVnTlDcYnTaAqGnLaIaYcQaNaEq...
ITGTSTVGVGRGVLGDQKNINTTYSTYYYLQDNTRGNGIFTYDAKYRTTLPGSLWADADNQFFASYDAPAVDAHYYAGVTYDYYKNVHNRLSYDGNNAAIRSSVHYSQGYNNAFWNGSQMVYGDGDGQTFIPLSGGIDVVAHELTHAVTDYTAGLIYQNESGAINEAISDIFGTLVEFYANKNPDWEIGEDVYTPGISGDSLRSMSDPAKYGDPDHYSKRYTGTQDNGGVHINSGIINKAAYLISQGGTHYGVSVVGIGRDKLGKIFYRALTQYLTPTSNFSQLRAAAVQSATDLYGSTSQEVASVKQAFDAVGVK
3MSA_1_k12
2
-5.3
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445318
P19139
[C@@H1][Branch1][#Branch2][OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring2][Ring1][Branch2]
CCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
GdFpKdIfFlGpMhPpLpPvLrYlAvFvAlLvIvTvLlLvLvScHqFvYvNvApLaPdTlDeIvVvGrGqFcAsInMlFqIsIlGlArIvFqGlEvIvGqKcRpLdPdIvFqNnKdYdIlGqGrArPlVvMrIlFqLqVvAlAlYvFcVvYvAvGvIvFgTdQpKsEnIlDsAsIlScNcVvMcDpKvSvNnFpLlNlLlFlIlAlVlLlIlTlGlAlIlLlSvVdNaRlRvLpLpLvKlSvLvLvGlYqIvPqTlIlLvMlGlIlVvGlAlSlIvFqGlIqAvIvGcLvVvFvGpIhPdVsDlRcIsMlMlLlYaVrLl...
GFKIFGMPLPLYAFALITLLLSHFYNALPTDIVGGFAIMFIIGAIFGEIGKRLPIFNKYIGGAPVMIFLVAAYFVYAGIFTQKEIDAISNVMDKSNFLNLFIAVLITGAILSVNRRLLLKSLLGYIPTILMGIVGASIFGIAIGLVFGIPVDRIMMLYVLPIMGGGNGAGAVPLSEIYHSVTGRSREEYYSTAIAILTIANIFAIVFAAVLDIIGKKHTWLSGEGELVRKEKTGQITHRETAVGLVLSTTCFLLAYVVAKKILPSIGGVAIHYFAWMVLIVAALNASGLCSPEIKAGAKRLSDFFSKQLLWVLMVGVGVC...
5XAT_1_k12
2
-6.7
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0...
753
P80276
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
MdAdSdLpTvErIlEqHvLlVlQvSlVlClKvSlYlRvEvTlCqQpLdRdLlEvDvLlLvRvQaRqSvNqIaFdSdRpEvEvVlTvGvYlQlRpKdSaMlWlEvMlWvElRlCvAlHvHvLlTvEvArIlQlYsVvVlEsFsAqKlRsLrSpGlFnMlEvLaCdQpNqDlQnIcVlLlLsKlAqGqAsMsEvVlVvLlVlRsMqClRsAqYaNdAlDvNpRgTwVgFdFdEpGrKhYiGdGhMlEsLsFsRnAnLnGvClSvEvLlIsSvSlIsFsDvFsSsHnSlLvSvAvLlHvFdSdEsDsElIsAsLlYvTsAvLl...
MASLTEIEHLVQSVCKSYRETCQLRLEDLLRQRSNIFSREEVTGYQRKSMWEMWERCAHHLTEAIQYVVEFAKRLSGFMELCQNDQIVLLKAGAMEVVLVRMCRAYNADNRTVFFEGKYGGMELFRALGCSELISSIFDFSHSLSALHFSEDEIALYTALVLINAHRPGLQEKRKVEQLQYNLELAFHHHLCKTHRQSILAKLPPKGKLRSLCSQHVERLQIFQHLHPIVVQAAFPPLYKELFSKILHRLLQE
6U25_1_k12
0
-3.7
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s687
A5A6P1
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COc1ccc(OC)c(CN(C)C2=CC3=C(NC2)NC(N)NC3N)c1
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1BOZ_1_k12
1
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174
Q9UGL1
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6EJ1_1_k12
0
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123964
Q86WV6
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Cc1ccc2c(=O)c3cccc(CC(=O)O)c3oc2c1C
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4QXR_1_k12
1
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78225628
A0R4M9
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OS(O)(O)CCNC1CCCCC1
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5K42_3_k12
0
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174
P24941
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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2XNM_1_k12
0
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753
Q8N884
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4B2A_1_k12
0
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s831
P01857
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3D6G_5_k12
0
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174
Q6DDT4
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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6WCD_3_k12
0
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4FOI_2_k12
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8117
P04058
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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679
Q8IU60
[OH0][=S@@][Branch1][C][CH3][CH3]
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7GFJ_1_k12
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Q07422
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GELEALAKKLKALAWKLKALSKEPSAQELEALAQELEALAKKLKALAQG
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OCC(O)CO
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3I04_2_k12
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