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
284
Q07812
[CH1][=Branch1][C][=OH0][OH0][H]
O=CO
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PTSSEQIMKTGALLLQGFIQDRAGRMGGEAPELALDPVPQDASTKKLSECLKRIGDELDSNMELQRMIAAVDTDSPREVFFRVAADMFSDGNFNWGRVVALFYFASKLVLKALCTKVPELIRTIMGATLDFLRERLLGWIQDQGGWDGLLSYFGTPTWQTVTIFVAGVLTASLTIWKKM
6EB6_1_k12
0
-1.8
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14656370
A0A0D2H023
[C@@H1][Branch1][=Branch2][OH0][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][#Branch1]
CCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
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2AWH_1_k12
2
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5143
P00918
[CH0][=CH0][Branch1][#Branch1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][S@][=Branch1][C][=OH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][Ring1][N][=OH0]
O=C1NS(=O)(=O)c2ccccc21
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2Q38_2_k12
2
-6.1
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s2
P15379
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OCCN1CCN(CCS(O)(O)O)CC1
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4MU9_2_k12
2
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8134
L0DSL2
[OH0][Branch1][Branch1][CH2][CH2][OH0][CH3][CH2][CH2][OH0][H]
COCCOCCO
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3FO3_2_k12
0
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753
Q9I6V6
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4HI4_1_k12
0
-2.5
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311
P10826
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6SSQ_3_k12
0
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6619
P47811
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3OSI_2_k12
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176
P11838
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3PSQ_1_k12
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P40974
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s867
Q8A712
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6Z59_1_k12
1
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s723
P29475
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CC1=C[C@@H](CCc2cc(F)cc(CC[C@@H]3CCCN3C)c2)NC(N)=C1
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6NG5_2_k12
1
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6989
O69054
[CH0][Branch1][C][CH3][=CH1][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][=Branch1][C@@H1][Branch1][C][CH3][CH3][CH1][=CH1][Ring1][N]
Cc1ccc(C(C)C)c(O)c1
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1E06_1_k12
2
-6.7
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s800
P9WPA7
[CH1][=CH1][CH0][=CH0][Branch1][O][CH1][=CH0][Ring1][=Branch1][CH0][=Branch1][C][=OH0][OH0][H][OH0][C@H1][Branch1][#C][CH0][=CH1][CH0][Branch1][C][ClH0][=CH1][CH0][Branch1][C][ClH0][=CH1][Ring1][Branch2][NH0][Ring2][Ring1][Ring1][H]
O=C(O)c1ccc2c(c1)O[C@H](c1cc(Cl)cc(Cl)c1)N2
CdPlLeMkVeKwVeLaDeApVvRpGgSaPtAqIfNfVkAkVkHwVkFwRfKqAdApDvDrTdWtEhPtFqAfSiGdKgTqShErSrGrEmLdHpGdLrTdTdEpEvErFdVdEwGgIkYmKkViEwIiDqTvKvSvYsWqKvAvLvGvIhSaPaFdHdErHtAdEiVdViFdTtAaNqDpSvGhPrRwRrYkTyIwAyAkLyLdSdPrYdSdYiSdTiTdAiVdViTgNd
CPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTN
6E6Z_1_k12
2
-5
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s622
Q3YW11
[NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH0][=CH0][Branch1][Branch1][CH0][Ring1][O][=OH0][NH0][Branch1][C][H][CH2][NH0][Ring1][Branch2][C@@H1][OH0][C@H1][Branch1][Ring2][CH2][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Ring1][#Branch2][OH0][H]
NC1NC(=O)C2=C(N1)N([C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)CN2
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AQGTLYIVSAPSGAGKSSLIQALLKTQPLYDTQVSVSHTTRQPRPGEVHGEHYFFVNHDEFKEMISRDAFLEHAEVFGNYYGTSREAIEQVLATGVDVFLDIDWQGAQQIRQKMPHARSIFILPPSKIELDRRLRGRGQDSEEVIAKRMAQAVAEMSHYAEYDYLIVNDDFDTALTDLKTIIRAERLRMSRQKQRHDALISKLLA
2AN9_2_k12
2
-5.8
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s968
Q99835
[NH0][Branch2][Ring2][=Branch1][CH0][=CH0][CH0][=Branch2][Ring1][=Branch2][=CH0][Branch1][=C][CH1][NH0][Branch1][C][CH3][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1][NH0][Branch1][C][H][NH0][Ring1][=C][H][CH1][=CH1][CH1][=CH1][Ring2][Ring1][C][CH2][CH2][C@@H1][Branch2][Ring1][#C][NH0][Branch2][Ring1][#Branch2][CH0][...
CN1NC=CC1C1=c2ccccc2=C(N2CCC(N(C)C(=O)c3ccc(F)cc3C(F)(F)F)CC2)NN1
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4JKV_2_k12
1
-15.3
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311
P68983
[C@@][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][OH0][H]
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7LI0_2_k12
2
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753
P23819
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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KTVVVTTILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFKYKLTIVGDGKYGARDADTKIWNGMVGELVYGKADIAIAPLTITLVREEVIDFSKPFMSLGISIMIKKGTPIESAEDLSKQTEIAYGTLDSGSTKEFFRRSKIAVFDKMWTYMRSAEPSVFVRTTAEGVARVRKSKGKYAYLLESTMNEYIEQRKPCDTMKVGGNLDSKGYGIATPKGSSLGNAVNLAVLKLNEQGLLDKLKNKWWYDKGECGANKTVVVTTILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFKYKLTIVGDGKYG...
3PD8_2_k12
0
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753
P21890
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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DVPVNLYRPNAPFIGKVISNEPLVKEGGIGIVQHIKFDLTGGNLKYIEGQSIGIIPPGVDKNGKPEKLRLYSIASTRHGDDVDDKTISLCVRQLYFKHPEFPETVYGVCSTYLTHIEPGSEVKITGPVGKEMLLPDDPEANVIMLATGTGIAPMRTYLWRMFKDAERAANPEYQFKGFSWLVFGVPTTPNILYKEELEEIQQKYPDNFRLTYAISREQKNPQGGRMYIQDRVAEHADELWQLIKNQKTHTYICGLRGMEEGIDAALSAAAAKEGVTWSDYQKDLKKAGRWHVETY
4C43_2_k12
0
-3.2
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90655273
Q6P988
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OS(O)(O)CCN1CCOCC1
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2A2R_2_k12
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174
Q9H930
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5OF2_1_k12
0
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6604404
P29274
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8ENT_1_k12
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s700
O14744
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4NUC_2_k12
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OCCO
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7JHW_4_k12
0
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753
Q7K4Y6
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5MCF_1_k12
0
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4369116
O34453
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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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4UGC_2_k12
2
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5S7A_4_k12
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P01556
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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3UO6_1_k12
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753
Q06187
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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WEIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIKMIKEGSMSEDEFIEEAKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLREMRHRFQTQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFGLSRYVLDDEYTSSVGSKFPVRWSPPEVLMYSKFSSKSDIWAFGVLMWEIYSLGKMPYERFTNSETAEHIAQGLRLYRPHLASEKVYTIMYSCWHEKADERPTFKILLSNILDVMDEN
6BLN_1_k12
0
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90655273
Q8Y8D7
[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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GMDEKPAITKIISGGQTGADRAALDFAIKHHIPYGGWVPKGRLAEGGRVPETYQLQEMPTSDYSKRTEKNVLDSDGTLIISHGILKGGSALTEFFAEQYKKPCLHIDLDRISIEDAATLINSWTVSHHIQVLNIAGPRAGKDPEIYQATMDLLEVFLA
3IMK_3_k12
0
-3.8
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76804
Q9QSQ7
[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
SdTkGaSkAwTkTwTaPqIlDdSqLlDsDqAfYiIwTtPwVkQfIwGaTvPvAtQdTiLfNtLaDtFeDkTlGfSaSfDaLaWeVfFeSaSpElTaTdApSvElVaDdGqQgTdIhYhTyPqSvKpSgTpTqAkKdLfLpSpGpAkTkWfSkIdSaYdGlDvGgSwSiSwSiGdDgVwYiTfDtTwVmSdVhGrGhLqTiVfTgGrQaAiVyEhSyAtKhKyVtSdSnSvFvTsEvDsSnTrIhDgGtLyLqGyLnAfFaSqTvLrNaTgVmSpPpTdQgQgKgTgFpFlDvNrArKqAvSvLaDcSaPsVkFwTkAwDa...
STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGA...
7QMT_2_k12
2
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135298625
P00720
[CH0][=Branch1][C][=OH0][Branch2][Ring1][Branch2][NH0][Branch1][C][H][NH0][Branch1][C][H][S@][=Branch1][C][=OH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH0][=CH0][Branch1][C][FH0][CH0][Branch1][C][CH3][=CH1][CH0][Branch1][Branch1][OH0][CH2][CH2][CH3][=CH1][Ring1][N]
CCCOc1cc(C)c(F)c(C(=O)NNS(=O)(=O)c2ccccc2)c1
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KYVDKIHIGNYEIDAWYFSPFPEDYGKQPKLWLCEYCLKYMKYEKSYRFHLGQCQWRQPPGKEIYRKSNISVHEVDGKDHKIYCQNLCLLAKLFLDHKTLYFDVEPFVFYILTEVDRQGAHIVGYFSKEKESPDGNNVSCIMILPPYQRRGYGRFLIAFSYELSKLESTVGSPEKPLSDLGKLSYRSYWSSVLLENLRDLSIKDLSQMTSITQNDIISTLQSLNMVKYWKGQHVICVTPKLVEEHLKSAQYKKPPITVDSVCLKWAPP
6PDE_2_k12
1
-10
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9816401
P07944
[C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][C@@H1][Branch1][N][OH0][C@H1][Branch1][C][CH3][CH0][=Branch1][C][=OH0][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring2][Ring1][#Branch1]
C[C@@H](O[C@@H]1[C@@H](N)[C@@H](O)O[C@H](CO)[C@H]1O)C(=O)O
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DKEINNTIDAIEDKNFKQVYKDSSYISKSDNGEVEMTERPIKIYNSLGVKDINIQDRKIKKVSKNKKRVDAQYKIKTNYGNIDRNVQFNFVKEDGMWKLDWDHSVIIPGMQKDQSIHIENLKSERGKILDRNNVELANTGTAYEIGIVPKNVSKKDYKAIAKELSISEDYIKQQMDQNWVQDDTFVPLKTVKKMDEYLSDFAKKFHLTTNETESRNYPLGKATSHLLGYVGPINSEELKQKEYKGYKDDAVIGKKGLEKLYDKKLQHEDGYRVTIVDDNSNTIAHTLIEKKKKDGKDIQLTIDAKVQKSIYNNMKNDYGS...
6Q9N_1_k12
2
-5.4
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s214
Q04957
[C@@H1][Branch1][N][CH2][OH0][P@@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][CH2][CH3]
CC[C@H](O)[C@@H](O)COP(=O)(O)O
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4OQP_1_k12
2
-5.7
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753
P00490
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7AEN_2_k12
0
-2.8
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72099
P11712
[CH1][=CH1][CH0][Branch2][Ring1][=Branch1][CH0][=CH1][CH1][=CH0][Branch1][O][C@H1][Branch1][C][CH3][CH0][=Branch1][C][=OH0][OH0][H][CH1][=CH0][Ring1][N][FH0][=CH1][CH1][=CH1][Ring2][Ring1][Ring1]
C[C@H](C(=O)O)c1ccc(-c2ccccc2)c(F)c1
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RGKLPPGPTPLPLQIGIKDISKSLTNLSKVYGPVFTLYFGLKPIVVLHGYEAVKEALIDLGEEFSGRGIFPLAERANRGFGIVFSNGKKWKEIRRFSLMTLRNFGMGKRSIEDRVQEEARCLVEELRKTKASPCDPTFILGCAPCNVICSIIFHKRFDYKDQQFLNLMEKLNENIKILSSPWIPIIDYFPGTHNKLLKNVAFMKSYILEKVKEHQESMDMNNPQDFIDCFLMKMEKEKHNQPSEFTIESLENTAVDLFGAGTETTSTTLRYALLLLLKHPEVTAKVQEEIERVIGRNRSPCMQDRSHMPYTDAVVHEVQR...
1R9O_1_k12
1
-8.5
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3TNL_2_k12
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2WH5_1_k12
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444205
C0HLV2
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7ZVC_1_k12
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4713218
A0A452E9Y6
[NH0][Branch1][C][H][Branch1][C][H][CH2][SH0][H]
NCS
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SWEVGCGAPVPLVKCDENSPYRTITGDCNNRRSPALGAANRALARWLPAEYEDGLAVPFGWTQRKTRNGFRVPLAREVSNKIVGYLDEEGVLDQNRSLLFMQWGQIVDHDLDFAPETELGSSEHSKVQCEEYCIQGDNCFPIMFPKNDPKLKTQGKCMPFFRAGFVCPTPPYQSLARDQINAVTSFLDASLVYGSEPSLASRLRNLSSPLGLMAVNQEAWDHGLAYPPFNNVKPSPCEFINTTAHVPCFQAGDSRASEQILLATVHTLLLREHNRLARELKRLNPHWDGEMLYQEARKILGAFIQIITFRDYLPIVLGSE...
6LF7_2_k12
0
-1.9
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439352
Q9WYN2
[C@@H1][Branch1][Ring2][CH2][SH0][H][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][CH2][SH0][H]
O[C@H](CS)[C@@H](O)CS
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HMVAQVQKQAPTFKKTAVVDGVFDEVSLDKYKGKYVVLAFIPLAFTFVSPTEIIAFSEAAKKFEEQGAQVLFASTDSEYSLLAWTNIPRKEGGLGPINIPLLADTNHSLSRDYGVLIEEEGVALRGLFIIDPKGVIRHITINDLPVGRNVDEALRLVEAFQWTDKNGTVLPCNWTPGAATIKPTVEDSKEYFEAANKMVAQVQKQAPTFKKTAVVDGVFDEVSLDKYKGKYVVLAFIPLAFTFVSPTEIIAFSEAAKKFEEQGAQVLFASTDSEYSLLAWTNIPRKEGGLGPINIPLLADTNHSLSRDYGVLIEEEGVAL...
3SBC_2_k12
0
-4.3
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447315
B0F481
[C@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][CH0][=Branch1][C][=OH0][OH0][H]
O=C(O)[C@@H](O)[C@@H](O)C(=O)O
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PFHLPLNHPTYLIWSANTSLGKTLVSTGIAASFLLQSATKLLYLKPIQTGFPSDSDSRFVFSKLDSLSLRRQIPISISNSVLHSSLPAAKSLGLNVEVSESGMCSLNFRDEKTVTGAPELLCKTLYAWEAAISPHLAAERENATVEDSVVLQMIEKCLKEEMDLLCLVETAGGVASPGPSGTLQCDLYRPFRLPGILVGDGRLGGISGTIAAYESLKLRGYDIAAVVFEDHGLVNEVPLTSYLRNKVPVLVLPPVPKDPSDDLIEWFVESDGVFKALKETMVLANLERLERLNGMAKLAGEVFWWPFTQHKLVHQETVTV...
4A0H_3_k12
0
-4.9
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447053
P16404
[CH2][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][C][CH3][OH0][Ring1][=N]
C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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6AQ5_2_k12
2
-5.1
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444205
Q96662
[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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4DW4_3_k12
0
-4.8
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679
Q12866
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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SHMEELQNKLEDVVIDRNLLILGRILGEGEFGSVMEGNLKQEDGTSLKVAVKTMSQREIEEFLSEAACMKDFSHPNVIRLLGVCIEMSSQGIPKPMVILPFMKYGDLHTYLLYSRLETGPRHIPLQTLLRFMVDIALGMEYLSNRNFLHRDLAARNCMLRDDMTVCVADFPVKWIAIESLADRVYTSKSDVWAFGVTMWEIATRGMTPYPGVQNHEMYDYLLHGHRLKQPEDCLDELYEIMYSCWRTDPLDRPTFSVLRLQLERLLESLP
7AB2_1_k12
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6PVD_1_k12
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s171
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2QBU_1_k12
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444205
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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EDSLSFGFPTFPSDQKNLIFQGDAQIKNNAVQLTKTDSNGNPVASTVGRILFSAQVHLWEKSSSRVANFQSQFSFSLKSPLSNGADGIAFFIAPPDTTIPSGSGGGLLGLFAPGTAQNTSANQVIAVEFDTFYAQDSNTWDPNYPHIGIDVNSIRSVKTVKWDRRDGQSLNVLVTFNPSTRNLDVVATYSDGTRYEVSYEVDVRSVLPEWVRVGFSAASGEQYQTHTLESWSFTSTLLYTA
2AUY_3_k12
2
-5.6
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679
P07949
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
SdGaFdRdKqMdAaFaPdScGvKlVqElGlCqMwVkQwVkTaCqGvTpTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVsIlCpTdSpEvDqMqLaNpPhNpYsEvDvLsLcIvRpKdSdNqHvNrFiLwViQgAqGpNhVdQtLwRrVfIdGdHwSdMdQqNaCgVmLiKmLtKgVtDpTgAtNrPpKsThPfKaYeKeFfVdRaIdQdPaGlQaTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQmCwAtMqRfPpNqFrTwIiKqGdSdFhLdNpGrSrCfGnStVwGtFwNdIaDdYfDgCyViShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ
6YVF_1_k12
0
-2
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753
Q9ULW8
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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MPIKVGINGFGRIGRMVFQALCEDGLLGTEIDVVAVVDMNTDAEYFAYQMRYDTVHGKFKYEVTTTKSSPSVAKDDTLVVNGHRILCVKAQRNPADLPWGKLGVEYVIESTGLFTAKAAAEGHLRGGARKVVISAPASGGAKTLVMGVNHHEYNPSEHHVVSNASCTTNCLAPIVHVLVKEGFGVQTGLMTTIHSYTATQKTVDGVSVKDWRGGRAAAVNIIPSTTGAAKAVGMVIPSTQGKLTGMSFRVPTPDVSVVDLTFTAARDTSIQEIDAALKRASKTYMKGILGYTDEELVSADFINDNRSSIYDSKATLQNNL...
3IDS_2_k12
0
-3
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671267
Q97U28
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5R9X_2_k12
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311
O67610
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41342448
P00800
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445395
Q02127
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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
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3F1Q_3_k12
1
-12
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s590
P00772
[CH0][=Branch1][C][=OH0][NH0][Branch1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH1][Branch1][=C][SH0][CH2][CH0][=CH1][CH0][Branch1][C][FH0][=CH1][CH1][=CH1][Ring1][#Branch1][NH0][Branch1][C][H][CH1][CH0][Ring2][Ring1][#Branch1][=CH1][NH0][Branch1][#Branch1][C@@H1][CH2][OH0][CH2][Ring1][Ring2][NH0][R...
O=C1C2=CN(C3COC3)NC2NC(SCc2cccc(F)c2)N1c1ccccc1
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6DUM_1_k12
1
-10.2
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174
P0DOX7
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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ADEKAALVEKYKAVFGAAPMVQSTTYKSRTHIPVSELSRPELVDKTVLIRARVSTTRKKGKMAFMVLRDGSDSVQAMAAVEGDVPKEMIDFMGQIATESIVDVEATVCKVEQPITSTSHSDIELKVKKIHTVTESLRTLPFTLEDASRKESKVNLDTRLNSRWMDLRTLASGAIFRLQSRVCQYFRQFLIDKDFCEIHSPKIINAPSVFKLEYFNRFAYLAQSPQLYKQMVLQGDVPRVFEVGPVFRSENTHRHLTEFVGLDVEMRIDEHYYEVLDVAESLFNYIFERLATHTKELKNVCQQYPFEPLVWKLTPERIKEL...
6OD8_1_k12
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176
P02699
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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4BEY_2_k12
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s251
Q9KQH7
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6T62_1_k12
1
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753
O55173
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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AQWRHRRGLLPEGDPLVAALERLADRPRTHVFKAVGLIDAATGETAPPRDLEVADGVVAGWSPTPPRPAPYDWYVTPGFVDAHAHVSSVSDLVGLLVHGVTAYRQLWGEPAHLLAAGVHRARHAVLPRPWVTAGVVDGPGSHVPQAATIVSGMRDVAKVVDDVLGFGFDGIKVYDDVERPVFEALVRDADRAGIPVVGHVPQAVRLDVALRTMRSTEHLYGFVPNVFRLPAAERWDALADALRHHLAEAAGHFVCPTLVAWRARTGERRFTRPSRAVLQAATPSRRPAWQAAARDALRLDPAEAERRGALVDRLGRIARA...
6I5S_1_k12
0
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176
P15121
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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HLMPTLQGLLDPESAHRLAVRFTSLGLLARFQDSDMLEVRVLGHKFRNPVGIAAGFDKHGEAVDGLYKMGFGFVEIGSVTPKPQEGNPRPRVFRLPEDQAVINRYGFNSHGLSVVEHRLRARQQKQAKLTEDGLPLGVNLGKNKTSVDAAEDYAEGVRVLGPLADYLVVNVSSPNTAGLRSLQGKAELRRLLTKVLQERDGLRRVHRPAVLVKIAPDLTSQDKEDIASVVKELGIDGLIVTNTTVSRPAGLQGALRSETGGLSGKPLRDLSTQTIREMYALTQGRVPIIGVGGVSSGQDALEKIRAGASLVQLYTALTFW...
3ZWS_3_k12
0
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s453
P0C794
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NC1NC(=O)C2=C(N1)N([C@@H]1O[C@@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O)CN2
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4HI6_1_k12
1
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679
P0DTC1
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
SdGaFdRdKqMdAaFdPdScGvKlVqElGlCqMwVkQwVkTaCaGpTpTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVnIlCpTdSlEvDcMqLaNpPhNdYsEvDvLsLvIvRpKdSdNqHvNsFiLwViQgAdGpNpVdQtLwRgVfIdGdHwSdMdQqNaCrVmLiKiLtKgVtDpTgAtNrPpKsThPfKaYeKdFfVdRaIdQdPfGlQdTkFwSkVwLqAfCdYaNnGsSgPtSdGdViYgQiCwAtMqRfPnNlFrTwIiKqGdSdFhLdNpGrSrCfGqStVwGtFwNdIcDdYdDrCyViShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTF
7GM2_1_k12
0
-1.9
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284
Q6RUF5
[CH1][=Branch1][C][=OH0][OH0][H]
O=CO
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6NLW_1_k12
0
-1.9
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753
Q7L266
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5C0F_4_k12
0
-3.2
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124886
Q61420
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4IEL_1_k12
2
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17802280
A4W515
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7H82_2_k12
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176
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4RBS_2_k12
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5288834
P11838
[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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3ZBK_2_k12
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174
A0A649V088
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3KR3_1_k12
0
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753
P25774
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6VT2_4_k12
0
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13422336
P19549
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CC(=O)N[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
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3DD1_2_k12
1
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446996
Q8RQU9
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@H]1O
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2CCR_1_k12
0
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s600
P80457
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OC1=CNC(c2ccccc2)NC1
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MGPGFDFAQAIMKKNTVIARTEKGEFTMLGVYDRVAVIPTHASVGEIIYINDVETRVLDACALRDLTDTNLEITIVKLDRNQKFRDIRHFLPRCEDDYNDAVLSVHTSKFPNMYIPVGQVTNYGFLNLGGTPTHRILMYNFPTRAGQCGGVVTTTGKVIGIHVGGNGAQGFAAMLLHSYFTDGPGFDFAQAIMKKNTVIARTEKGEFTMLGVYDRVAVIPTHASVGEIIYINDVETRVLDACALRDLTDTNLEITIVKLDRNQKFRDIRHFLPRCEDDYNDAVLSVHTSKFPNMYIPVGQVTNYGFLNLGGTPTHRILMY...
7GQM_1_k12
2
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439352
Q06187
[C@H1][Branch1][Ring2][CH2][SH0][H][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][CH2][SH0][H]
O[C@H](CS)[C@@H](O)CS
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GSWEIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIKMIKEGSMSEDEFIEEAKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLREMRHRFQTQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFGLSRYVLDDEYTSSVGSKFPVRWSPPEVLMYSKFSSKSDIWAFGVLMWEIYSLGKMPYERFTNSETAEHIAQGLRLYRPHLASEKVYTIMYSCWHEKADERPTFKILLSNILDVMDEES
6W06_2_k12
0
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753
Q9NP58
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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DVPVNLYRPNAPFIGKVISNEPLVKEGGIGIVQHIKFDLTGGNLKYIEGQSIGIIPPGVDKNGKPEKLRLYSIASTRHGDDVDDKTISLCVRQLEYKHPESGETVYGVCSTYLTHIEPGSEVKITGPVGKEMLLPDDPEANVIMLATGTGIAPMRTYLWRMFKDAERAANPEYQFKGFSWLVFGVPTTPNILYKEELEEIQQKYPDNFRLTYAISREQKNPQGGRMYIQDRVAEHADELWQLIKNQKTHTYICGLRGMEEGIDAALSAAAAKEGVTWSDYQKDLKKAGRWHVETF
2X3U_2_k12
0
-3.1
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174
A0LU48
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7OY3_1_k12
0
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174
Q86X55
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5JNB_1_k12
0
-3.4
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753
P15647
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3C5O_1_k12
0
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1567
Q8CYC9
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
OCCS
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4MR0_1_k12
0
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445969
P06436
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][=Branch2][C@H1][Branch1][Ring2][CH2][OH0][H][OH0][H][OH0][H]
OC[C@H](O)[C@@H](O)CO
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3NW8_2_k12
0
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5232593
P0DTD1
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1]
C1=CNCN1
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9GNY_2_k12
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176
P86179
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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3U01_1_k12
0
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13180923
Q99036
[NH0][Branch1][C][H][C@H1][Branch1][Ring1][CH2][CH3][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=N][Ring1][=Branch1]
CCC1Nc2ccccc2N1
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5R8H_1_k12
0
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439554
P39610
[C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][C][CH3][OH0][Ring1][#C]
C[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O
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4GVX_3_k12
2
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3IOQ_1_k12
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s13
O06961
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6U8X_1_k12
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753
Q9WZY5
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3R1Z_1_k12
0
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679
O60885
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
MdNdPdPpPdPdEdTlSdNdPpNpKpPdKfRdQdTdNqQlLlQvYlLcLqRpVpVlLlKvTvLlWcKpHdQpFlAqWvPvFqQlQdPwVdDpAcVvKvLvNvLpPvDcYlYcKvIqIqKvTdPtMaDgMsGvTsIlKnKsRnLsEvNhNrYvYdWpNdAsQvEvCsIvQvDrFlNvTsMnFlTvNsCqYvIrYpNdKdPpGpDdDpInVnLvMsAsEvAvLsEvKvLsFsLvQvKsIvNvEpLrPdTdEd
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5D3S_2_k12
0
-1.9
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174
P40732
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
TdFcDvEvVpIdLdPpVpYdAdPdAdDpFwIdPwVdKdGwKdGfSqRwVtWaDtQpQvGrKfEiYfIgDeFqAcGlGvIpAqVfTlAqLrGtHgCpHdPvAlLlVvEvAlLlKvSvQlGvEvTpLaWwHdTdSfNlVvFdTdNdEdPlAqLlRlLlGlRvKlLvIvDvAqTdFvAfEqRaVkLeFkMdNfSaGqTlEvAlNvEvTvAvFlKvLlAlRqHlYlAcCpVvRvHpShPnFqKlTrKaIeIeAaFeHaNqAaFqHrGdRqSdLlFaTrVvSvVsGgGrQdPcKvYsSnDpGdFpGpPdKgPdAdDrIyIdHyVd...
TFDEVILPVYAPADFIPVKGKGSRVWDQQGKEYIDFAGGIAVTALGHCHPALVEALKSQGETLWHTSNVFTNEPALRLGRKLIDATFAERVLFMNSGTEANETAFKLARHYACVRHSPFKTKIIAFHNAFHGRSLFTVSVGGQPKYSDGFGPKPADIIHVPFNDLHAVKAVMDDHTCAVVVEPIQGEGGVQAATPEFLKGLRDLCDEHQALLVFDEVQCGMGRTGDLFAYMHYGVTPDILTSAKALGGGFPVSAMLTTQEIASAFGSTYGGNPLACAVAGAAFDIINTPEVLQGIHTKRQQFVQHLQAIDEQFDIFSDIR...
2PB0_2_k12
0
-2.9
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32838
Q49174
[CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=Branch1][=Branch1][=N+1][Branch1][C][H][H][NH0][Branch1][C][H][H]
NC(N)=[NH2+]
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KPISIIGVPMDLGQTRRGVDMGPSAMRYAGVIERLERLHYDIEDLGDIPIGKAERLHEQGDSRLRNLKAVAEANEKLAAAVDQVVQRGRFPLVLGGDHSIAIGTLAGVAKHYERLGVIWYDAHGDVNTAETSPSGNIHGMPLAASLGFGHPALTQIGGYSPKIKPEHVVLIGVRSLDEGEKKFIREKGIKIYTMHEVDRLGMTRVMEETIAYLKERTDGVHLSLDLDGLDPSDAPGVGTPVIGGLTYRESHLAMEMLAEAQIITSAEFVEVNPILDERNKTASVAVALMGSLFGEKLMKPISIIGVPMDLGQTRRGVDMG...
2CEV_1_k12
0
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12445967
P00760
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5AAN_2_k12
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444205
Q82509
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DQICIGYHANNSTEQVDTIMEKNVTVTHAQDILEKTHNGKLCDLNGVKPLILRDCSVAGWLLGNPMCDEFLNVPEWSYIVEKDNPVNGLCYPENFNDYEELKHLLSSTNHFEKIRIIPRSSWSNHDASSGVSSACPYNGRSSFFRNVVWLIKKNNAYPTIKRSYNNTNQEDLLILWGIHHPNDAAEQTKLYQNPTTYVSVGTSTLNQRSVPEIATRPKVNGQSGRMEFFWTILKPNDAINFESNGNFIAPEYAYKIVKKGGSAIMKSGLEYGNCNTKCQTPMGAINSSMPFHNIHPLTIGECPKYVKSGRLVLATGLRNV...
1JSN_1_k12
0
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s31
O67099
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COc1cc2c(c3oc(=O)c4c(c13)C=CC4=O)[C@H]1[C@@H](O2)O[C@@H](N(C=O)C2=C(N[C@H]3C[C@H](O)[C@@H](COP(O)O)O3)NC(N)NC2=O)[C@@H]1O
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3PW2_1_k12
1
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174
Q15119
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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LTADQIISALLEAEPPILYSEYDPSRPFSEAYMMGLLTNLADRELVHMINWAKKVPGFVDLSRHDQVHLLESAWLEILMIGLVWRSMDHPGKLLFAPDLLLDREQGKSVEGMVEIFDMLLATSERFREMKLQREEFVCLKAIILLNSGVYTSSTLKSLENKEKIHRMLDKITDALIWYMAKSGLSLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKSKNVVPSYDLLLEMLDAHR
7NDO_1_k12
0
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8146
Q8BHN3
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5F0E_1_k12
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3260010
P00396
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6ZIA_1_k12
1
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