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
439353
P51570
[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][Ring2][CH2][OH0][H][OH0][Ring1][P]
OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
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HAALRQPQVAELLAEARRAFREEFGAEPELAVSAPGRVNLIGEHTDYNQGLVLPMALELMTVLVGSPRKDGLVSLLTTSEGADEPQRLQFPLPTAQRSLEPGTPRWANYVKGVIQYYPAAPLPGFSAVVVSSVPLGGGLSSSASLEVATYTFLQQLCPDSGTIAARAQVCQQAEHSFAGMPCGIMDQFISLMGQKGHALLIDCRSLETSLVPLSDPKLAVLITNSNVRHSSSEYPVRRRQCEEVARALGKESLREVQLEELEAARDLVSKEGFRRARHVVGEIRRTAQAAAALRRGDYRAFGRLMVESHRSLRDDYEVSC...
1WUU_1_k12
2
-6.5
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s755
Q05769
[C@H1][Branch2][Ring1][Ring1][CH2][CH2][CH0][=CH1][CH0][Branch1][Ring1][OH0][CH3][=CH0][Branch1][Ring1][OH0][CH3][CH1][=CH1][Ring1][#Branch2][Branch2][Ring1][Ring1][CH0][=CH1][CH0][Branch1][=Branch2][OH0][CH2][CH0][=Branch1][C][=OH0][OH0][H][=CH1][CH1][=CH1][Ring1][N][OH0][CH0][=Branch1][C][=OH0][C@H1][NH0][Branch2][Ri...
CC[C@H]1CCCC[C@]1(O)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@@H](CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)O)c1
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4DRP_1_k12
1
-8.4
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174
P0A1F6
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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KTVFHLGVTEADLNGATLAIIPGDPARVQKIAELMDNPVFLASHREYTVYRAELDGQSVVVCSTGIGGPSTSIAVEELAQLGVRTFLRVGTTGAIQPHVNVGDMIVTTGSVRLDGASLHFAPMEFPAVPDFDVATAMKAAAQESGATVHMGVTASSDTFYPGQERYDTFTGRVVRRFQGSMKEWQDMGVLNFEMESATLLTMCASSGLKAGCVAGVIINRTQKEIPDHATLKETEARSIKVVVEAARKMLKKTVFHLGVTEADLNGATLAIIPGDPARVQKIAELMDNPVFLASHREYTVYRAELDGQSVVVCSTGIGGP...
6RCA_3_k12
0
-1.8
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8200
P29894
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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3RMZ_6_k12
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753
O00602
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6WYT_1_k12
0
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s654
P11838
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CCc1cc(O)c(OC2=C(F)NCC=C2)cc1F
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4D44_3_k12
1
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8117
P18858
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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7L35_2_k12
0
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130215601
Q9I685
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8CFG_5_k12
2
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79025
P18946
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OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
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3L72_3_k12
0
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753
P16083
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3WNW_1_k12
0
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445395
Q9FDN7
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1YCG_1_k12
1
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753
Q5RD88
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6H4U_2_k12
0
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444205
A0A024SH76
[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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4AU0_3_k12
0
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243
P30376
[CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][=CH1][CH1][=CH1][CH1][=CH1][Ring1][#Branch2]
O=C(O)c1ccccc1
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1JU4_1_k12
2
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54294270
Q9WXZ5
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5VRH_3_k12
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31291
O52792
[CH2][Branch1][Branch2][CH2][CH2][CH2][CH2][CH2][CH1][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCCCC=O
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1D4M_1_k12
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8172
P24595
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7A2P_1_k12
0
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60195001
P22498
[CH2][Branch2][Ring1][=Branch1][CH2][NH0][Branch1][P][CH0][Branch1][=N][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][=OH0][H][CH2][NH0][Branch1][C][H][CH2][CH0][=CH1][CH0][Branch1][C][ClH0][=CH1][CH0][Branch1][Ring1][OH0][CH3][=CH1][Ring1][=Branch2]
COc1cc(Cl)cc(CNCCCNC(=O)Nc2ccccc2)c1
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5K0T_2_k12
1
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8117
P0A6C0
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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7U6H_3_k12
0
-2.9
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91754597
P58154
[CH3][NH0][CH2][C@][Branch1][C][CH3][Branch1][Ring1][OH0][H][CH0][=Branch1][C][=OH0][CH1][=CH0][Ring1][#Branch2][CH0][=CH1][CH1][=CH0][Branch1][C][BrH0][CH1][=CH1][Ring1][#Branch1]
CN1C[C@](C)(O)C(=O)C=C1c1ccc(Br)cc1
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5AFJ_1_k12
1
-8.1
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s206
Q9UKK9
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5U2W_1_k12
1
-13
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4684
Q23760
[ClH0][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ring1][Branch2]
Oc1ccc(Cl)cc1
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7M0H_1_k12
2
-5.5
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679
P11838
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGA...
3T7Q_1_k12
0
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s15
P28720
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1L5M_1_k12
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62551
Q9X248
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OCCOCCOCCOCCOCCO
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6UM8_1_k12
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445969
P04191
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OC[C@H](O)[C@@H](O)CO
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1XPG_1_k12
0
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10160238
P0DTU4
[NH0][Branch2][Ring1][Ring1][CH0][=Branch1][C][=OH0][CH0][=CH0][Branch1][C][ClH0][CH1][=CH0][Branch1][C][ClH0][CH1][=CH1][Ring1][Branch2][Branch1][C][H][S@][=Branch1][C][=OH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH0][Branch1][C][BrH0][SH0][Ring1][=Branch1]
O=C(NS(=O)(=O)c1ccc(Br)s1)c1ccc(Cl)cc1Cl
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REHVLKQLERVKISGQLSPRLFRKLPPRVCVSLKNIVDEDFLYAGHIFLGFSKCGRYVLSYTSSSSFYIYHLYWWEFNVHSKLKLVRQVRLFQDEEIYSDLYLTVCEWPSDASKVIVFGFNTRSANMMSDENHRDIYVSTVAVPPPGRCAACQDASNAQCLRHGFMLHTKYQVVYPFPTFQPAFQLKKDQVVLLNTSYSLVACAVSVHEPGYVNYTKLYYVLSLPFVVTDLRGRNLRPMRERTAVQGQYLTVEQLTLDFEYVINEVIRHDATWGHQFCSFSDYDIVILEVCPETNQVLINIGLLLLAFPSPTLRPKTYHT...
6Q0V_1_k12
1
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s638
O66465
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NC1=C2NCN([C@@H]3O[C@@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)[C@@H]2NCN1
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VTLNEIVGLEDVKEALKEAVVYPSKRPDLFPLGWPRGILLYGPPGCGKTMIAAAVANELDSEFIHVDAASIMSKWLGEAEKNVAKIFKTARELSKKENKPAIIFIDELDALLASYTGEARVRNQFLKEMDGLADKNEISKVYVIGATNKPWRLDEPFLRRFQKRIYITLPDKAHRLELLKHYSSKVKLDPNVNLEELAELTDGYTASDIRDIVQSAHMRVVKEMFEKNLQEPRAINMDDFREVLKVRKPSVNQDMLKAYAAWH
4D81_1_k12
1
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s572
P01857
[NH0][Branch1][C][CH3][CH1][=CH0][Branch2][#Branch1][P][NH0][Branch2][#Branch1][N][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][NH0][Branch2][=Branch1][S][CH0][=Branch1][C][=OH0][CH0][=CH1][CH0][Branch2][Branch1][S][NH0][Branch2][Branch1][O][CH0][=Branch1][C][=OH0][CH1][NH0][Branch1][C][H][CH0][Branch2][Ring2][Branch2][NH0][...
CN(C)CCCNC(=O)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc(NC(=O)CCCNC(=O)c5cc(NC(=O)C6NC(NC(=O)c7cc(NC(=O)C8NC=CN8C)cn7C)=CN6C)cn5C)cn4C)cn3C)cn2C)cn1C
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AKTRSSRAGLQFPVGRVHRLLRKGNYAERVGAGAPVYLAAVLEYLTAEILELAGNAARDNKKTRIIPRHLQLAVRNDEELNKLLGRVTIAQGGVLPNIQSVLLPKKT
1M18_1_k12
2
-6.2
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753
P22756
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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RTLIVTTILEEPYVMYRKSDKPLYGNDRFEGYCLDLLKELSNILGFLYDVKLVPDGKYGAQNDKGEWNGMVKELIDHRADLAVAPLTITYVREKVIDFSKPFMTLGISILYRKGTPIDSADDLAKQTKIEYGAVRDGSTMTFFKKSKISTYEKMWAFMSSRQQSALVKNSDEGIQRVLTTDYALLMESTSIEYVTQRNCNLTQIGGLIDSKGYGVGTPIGSPYRDKITIAILQLQEEGKLHMMKEKWWRGN
2QS4_2_k12
0
-3.5
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679
Q6P988
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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EDLRLHLLLNTSVTCNDGSPAGYYLKESRGSRRWLLFLEGGWYCFNRENCDSRYDTMRRLMSSRDWPRTRTGTGILSSQPEENPYWWNANMVFIPYCSSDVWSGASSKSEKNEYAFMGALIIQEVVRELLGRGLSGAKVLLLAGSSAGGTGVLLNVDRVAEQLEKLGYPAIQVRGLADSGWFLDNKQYRHAPTEAIRRGIRYWNGVVPERCRRQFQEGEEWNCFFGYKVYPTLRSPVFVVQWLFDEAQLTVDNVHVQEGLRLYIQNLGRELRHTLKDVPASFAPACLSHEIIIRSHWTDVQVKGTSLPRALHCWDRSLHT...
7B3P_3_k12
0
-2.3
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s490
Q13526
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CC(=O)N1CCC2(CC1)SCC(=O)N2Cc1ccc(-c2ccccc2)o1
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7EKV_2_k12
2
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64960
P19549
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O
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4XR8_2_k12
2
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174
Q9URB4
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7V6G_1_k12
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174
P29473
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4C67_1_k12
0
-2.5
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98715666
P20875
[C@@H1][Branch1][N][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][OH0][C@@H1][Branch2][Ring1][Ring2][NH0][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH1][=CH0][Ring1][=Branch2][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Ring2][Ring1][=Branch2][OH0][H]
O=c1cc(O)n([C@@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
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VMNRLILAMDLMNRDDALRVTGEVREYIDTVKIGYPLVLSEGMDIIAEFRKRFGCRIIADFKVADIPETNEKICRATFKAGADAIIVHGFPGADSVRACLNVAEEMGREVFLLTEMSHPGAEMFIQGAADEIARMGVDLGVKNYVGPSVRPERLSRLREIIGQDSFLISPGVGAQGGDPGETLRFADAIIVGASIYLADNPAAAAAGIIESIKDLLNPVMNRLILAMDLMNRDDALRVTGEVREYIDTVKIGYPLVLSEGMDIIAEFRKRFGCRIIADFKVADIPETNEKICRATFKAGADAIIVHGFPGADSVRACLNV...
4FXR_1_k12
1
-9.5
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439680
P42061
[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][Ring2][CH2][OH0][H][OH0][Ring1][P]
OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O
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VLERNETMYYGGSLWSPPSNWNPFTPWNAVPGTTGLVYETMFFYDPLTGNFDPWLAEKGEWLDSKTYRVVLREGIYWHDNVPLTSEDVRFTFEIAKKYKGIHYSSVWEWLDHIETPDNRTVIFVFKDPRYHEWNELLYTLPIVPKHIWEEKDETTILQSSNEYPLGSGPYVAHSWDQNKMIFERFENWWGTKVMGVKPAPKYVVIVRVLSNNVALGMLMKGELDFSNFMLPGVPILKKVYNLNTWYDEPPYHLSSTVVGLFLNARKYPLSLPEFRRAIAMSINADPIVQRVYEGAVLKADPLGFLPNSVWMKYYPKEVVE...
4PFW_2_k12
2
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753
P14749
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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1OJR_2_k12
0
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753
Q9F663
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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SHMLTNLVAEPFAKLEQDFGGSIGVYAMDTGSGATVSYRAEERFPLCSSFKGFLAAAVLARSQQQAGLLDTPIRYGKNALVPWSPISEKYLTTGMTVAELSAAAVQYSDNAAANLLLKELGGPAGLTAFMRSIGDTTFRLDRWELELNSAIPGDARDTSSPRAVTESLQKLTLGSALAAPQRQQFVDWLKGNTTGNHRIRAAVPADWAVGDKTGTCGVYGTANDYAVVWPTGRAPIVLAVYTRAPNKDDKHSEAVIAAAARLALEGLG
6MLL_2_k12
0
-2.8
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1110
353967
[CH2][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH0][=Branch1][C][=OH0][OH0][H]
O=C(O)CCC(=O)O
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7DZZ_2_k12
2
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5232593
P9WIX7
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1]
C1=CNCN1
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5Z68_1_k12
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5288845
Q9LBG2
[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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1IY8_2_k12
0
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90655273
P70736
[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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3I07_1_k12
2
-5
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s835
P16858
[CH2][Branch2][Ring2][Ring2][NH0][CH2][CH0][=CH0][Branch1][Ring2][CH2][Ring1][Branch1][CH1][=CH1][CH1][=CH0][Ring1][#Branch1][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][C@@][Branch1][C][FH0][Branch1][C][FH0][FH0][NH0][Branch1][C][H][H]
NCN1Cc2cccc(Nc3ccccc3C(F)(F)F)c2C1
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7T2K_1_k12
1
-9.9
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305
P13922
[N@@+1][Branch1][C][CH3][Branch1][C][CH3][Branch1][C][CH3][CH2][CH2][OH0][H]
C[N+](C)(C)CCO
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7S7Z_1_k12
0
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64960
Q49729
[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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RKQISVRGLAGVENVTELKKNFNRHLHFTLVKDRNVATPRDYYFALAHTVRDHLVGRWIRTQQHYYEKDPKRIYYLSLEFYMGRTLQNTMVNLALENACDEATYQLGLDMEELEEIEEDAGLGNGGLGRLAACFLDSMATLGLAAYGYGIRYEFGIFNQKICGGWQMEEADDWLRYGNPWEKARPEFTLPVHFYGRVEHTSQGAKWVDTQVVLAMPYDTPVPGYRNNVVNTMRLWSAKAPNDFNLKDFNVGGYIQAVLDRNLAENISRVLYPNDNFFEGKELRLKQEYFVVAATLQDIIRRFKSSKFGCRDPVRTNFDAF...
5GPB_2_k12
0
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753
Q9NJU9
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3O4Y_1_k12
0
-2.9
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679
P0DTC1
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
SdGaFdRdKqMdAaFaPdScGvKlVqElGlCqMwVkQwVkTaCaGdThTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVsIqCdTdSpEvDaMqLaNpPhNdYsEvDvLsLpIvRpKdSdNqHvNrFiLwVmQdAqGpNnVrQtLwRgVfIdGdHwSdMdQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsThPwKaYeKeFfVdRaIdQdPaGlQaTkFwSkVwLqAfCdYaNrGrSgPtSdGdViYgQmCwAtMqRfPnNlFrTwIiKqGdSdFhLdNrGrSrCfGnStVwGtFwNdIdDdYaDgCyViShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ
7CUU_1_k12
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12000813
P03459
[C@@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH2][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][#Branch2][NH0][Branch1][=Branch1][CH0][=Branch1][C][=OH0][CH3][H][C@H1][Branch1][=C][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][CH2][OH0][H][OH0][Ring2][Ring1][#Branch2]
CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@H](C(=O)O)C[C@@H]1O
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5TG9_3_k12
2
-5.2
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753
P17931
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3RO3_1_k12
0
-3.4
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s271
Q9UIF9
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6KTQ_2_k12
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6409
P00698
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1YL1_1_k12
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753
Q9EX73
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
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4Q3O_1_k12
0
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444205
F4KU78
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7O48_1_k12
0
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753
O70589
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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2J91_2_k12
0
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s577
P9WPZ9
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ATKVAVAGASGYAGGEILRLLLGHPAYADGRLRIGALTAATSAGSTLGEHHPHLTPLAHRVVEPTEAAVLGGHDAVFLALPHGHSAVLAQQLSPETLIIDCGADFRLTDAAVWERFYGSSHAGSWPYGLPELPGARDQLRGTRRIAVPGCYPTAALLALFPALAADLIEPAVTVVAVSGTSGAGRAATTDLLGAEVIGSARAYNIAGVHRHTPEIAQGLRAVTDRDVSVSFTPVLIPASRGILATCTARTRSPLSQLRAAYEKAYHAEPFIYLMPEGQLPRTGAVIGSNAAHIAVAVDEDAQTFVAIAAIDNLVKGTAGA...
7NNQ_2_k12
1
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723
P30566
[CH1][=Branch1][Branch2][=CH1][CH0][=Branch1][C][=OH0][OH0][H][CH0][=Branch1][C][=OH0][OH0][H]
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2VD6_1_k12
0
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447053
P25779
[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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8PMR_5_k12
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176
P00491
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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2V6K_2_k12
0
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446996
P32357
[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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DTLCIGYHANNSTDTVDTVLEKNVTVTHSVNLLEDKHNGKLCKLRGVAPLHLGKCNIAGWILGNPECESLSTASSWSYIVETPSSDNGTCYPGDFIDYEELREQLSSVSSFERFEIFPKTSSWPNHDSNKGVTAACPHAGAKSFYKNLIWLVKKGNSYPKLSKSYINDKGKEVLVLWGIHHPSTSADQQSLYQNADTYVFVGSSRYSKKFKPEIAIRPKVREQEGRMNYYWTLVEPGDKITFEATGNLVVPRYAFAMERNAGSGIIISDTPVHDCNTTCQTPKGAINTSLPFQNIHPITIGKCPKYVKSTKLRLATGLRN...
4JU0_2_k12
0
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17472
P07395
[OH0][Branch1][O][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCOCCOCCO
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MHRVMGIETEYGISVPHQPNANAMAASSQVVNAYAPIGAPAQGLANVILTNGARLYVDHAHPEYSTPEVTNPRDAVLWDKAGERIMAEAARRAADLPMGWTIQLYKNNTDNKGASYGCHENYLMNRSTPFADIVRHLIPFFVTRQVFCGAGRVGIGADGRGEGFQLSQRADFFEVEVGLETTLKRPIINTRDEPHADPEKYRRLHVIIGDANMSEIATYLKLGTTALVLAMIEDGFLSQDFSVESPVGALRAVSHDPTLRYQLRLHDGRRLTAVQLQMEYLEQARKYVEDRFGTDVDDMTRDVLDRWETTLVRLADDPMQ...
5LRT_2_k12
0
-3.6
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s246
Q07422
[CH0][Branch2][Ring1][O][CH0][Branch2][Ring1][=Branch1][NH0][Branch1][C][H][C@@H1][Branch1][=Branch2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH0][=Branch1][C][=OH0][OH0][H][=OH0][=CH1][CH1][=CH0][Branch2][Ring2][Branch2][NH0][Branch1][C][H][CH2][CH0][=CH1][NH0][Branch1][C][H][CH0][=CH0][Branch1][Branch1][NH0][Ring1]...
NC1NC(=O)C2=C(NC=C(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)N2)N1
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4ECK_4_k12
1
-8
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5281789
Q01063
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CC(C)=CCc1c(O)ccc(-c2coc3cc(O)cc(O)c3c2=O)c1O
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7YSX_2_k12
1
-9.2
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174
P0C0Y9
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5KF1_1_k12
0
-2.7
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s579
P07260
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6FC1_2_k12
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92332561
P28623
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4O7R_1_k12
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s660
P75682
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NC1=C2NCN([C@@H]3O[C@@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)C2NCN1
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3RRM_1_k12
1
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P02462
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P0A433
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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EKPNFLIIQCDHLTQRVVGAYGQTQGCTLPIDEVASRGVIFSNAYVGCPLSQPSRAALWSGMMPHQTNVRSNSSEPVNTRLPENVPTLGSLFSESGYEAVHFGKTHDMGSLRGFKHKEPVAKPFTDPEFPVNNDSFLDVGTCEDAVAYLSNPPKEPFICIADFQNPHNICGFIGENAGVHTDRPISGPLPELPDNFDVEDWSNIPTPVQYICCSHRRMTQAAHWNEENYRHYIAAFQHYTKMVSKQVDSVLKALYSTPAGRNTIVVIMADHGDGMASHRMVTKHISFYDEMTNVPFIFAGPGIKQQKKPVDHLLTQPTLD...
3B5Q_2_k12
0
-3.1
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753
P16442
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5FFX_1_k12
0
-3
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6054
O66841
[CH1][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][CH2][CH2][OH0][H]
OCCc1ccccc1
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ASPFRLASAGEISEVQGILRTAGLLGPEKRIAYLGVLDPARGAGSEAEDRRFRVFIHDVSGARPQEVTVSVTNGTVISAVELDTAATGELPVLEEEFEVVEQLLATDERWLKALAARNLDVSKVRVAPLSAGVFEYAEERGRRILRGLAFVQDFPEDSAWAHPVDGLVAYVDVVSKEVTRVIDTGVFPVPAEHGNYTDPELTGPLRTTQKPISITQPEGPSFTVTGGNHIEWEKWSLDVGFDVREGVVLHNIAFRDGDRLRPIINRASIAEMVVPYGDPSPIRSWQNYFDTGEYLVGQYANSLELGCDCLGDITYLSPVI...
5ZPQ_1_k12
2
-5.4
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8117
Q15006
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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ESACTLQSETHPPLTWQKCSSGGTCTQQTGSVVIDANWRWTHATNSSTNCYDGNTWSSTLCPDNETCAKNCCLDGAAYASTYGVTTSGNSLSIGFVTQSAQKNVGARLYLMASDTTYQEFTLLGNEFSFDVDVSQLPCGLNGALYFVSMDADGGVSKYPTNTAGAKYGTGYCDSQCPRDLKFINGQANVEGWEPSSNNANTGIGGHGSCCSEMDIWEANSISEALTPHPCTTVGQEICEGDGCGGTYSDNRYGGTCDPDGCDWNPYRLGNTSFYGPGSSFTLDTTKKLTVVTQFETSGAINRYYVQDGVTFQQPNAELGS...
4V0Z_2_k12
0
-3.7
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121232395
P21730
[C@@H1][Branch1][Ring1][OH0][H][Branch2][Ring1][Branch2][CH0][Branch2][Ring1][Ring1][NH0][Branch1][C][H][CH2][CH2][CH0][Branch1][=Branch2][NH0][Branch1][C][H][CH2][CH2][SH0][H][=OH0][=OH0][C@][Branch1][C][CH3][Branch1][C][CH3][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@@][=Branch1][C][=OH0][Branch1...
CC(C)(CO[P@](=O)(O)OP(=O)(O)O)[C@H](O)C(=O)NCCC(=O)NCCS
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MEIKETYDFSSIVDLWNKNIGTVYPMNLELFKQNYINDRQRKKIMGAFNGEILIGFVIYKQWTYKSGSLKPNHKIGYINSIIVDINFRHQGIGTKLLDAAEEELINSGVKILRCGSDTYHFFPGIPLECLPSEEFFLVRGYKMQDYFYDLIGDVSKVDFKKPSIKDGFKVNVMKPEDRKGLFEFLEKSFSGRWLEEFIEFFQVGMKERDIVLIKYKTSVIGFSHIYDNKSSFIGPPIYWKALLGHNYGGLGPIGIDKTYRKQGLGRLLLYESLQILKKREVKKMVIDWTEKDIINFYGRFNFMPWKAYRKATKEVKD
5KF8_2_k12
2
-6.9
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444205
O48661
[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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HVSFHVIQIFSFVNQSWARGQGSGWLDELQTHGWDSESGTIIFLHNWSKGNFSNEELSDLELLFRFYLFGLTREIQDHASQDYSKYPFEVQVKAGCELHSGKSPEGFFQVAFNGLDLLSFQNTTWVPSPGCGSLAQSVCHLLNHQYEGVTETVYNLIRSTCPRFLLGLLDAGKMYVHRQVRPEAWLSSRPSLGQLLLVCHASGFYPKPVWVTWMRNEQEQLGTKHGDILPNADGTWYLQVILEVASEAGLSCRVRHSSLGGQDIILYWG
6C09_2_k12
0
-3.5
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P03366
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4M1S_1_k12
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P10599
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5DQY_1_k12
2
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444205
O35492
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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7NEU_2_k12
0
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s435
P16330
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NC1=C2NCN([C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3O[P@](=O)(O)S)C2NCN1
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2YOZ_3_k12
1
-7.5
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6572510
O26745
[C@@H1][Branch1][N][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][OH0][C@@H1][Branch2][Ring1][C][NH0][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH1][=CH1][Ring1][=Branch2][C@H1][Branch1][Ring1][OH0][H][C@@H1][Ring2][Ring1][#Branch1][OH0][H]
O=c1ccn([C@@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
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NVQRPLDALGNSLNSPVIIKLKGDREFRGVLKSFDLHMNLVLNDAEELEDGEVTRRLGTVLIRGDNIVYISRGKLAVQRPLDALGNSLNSPVIIKLKGDREFRGVLKSFDLHMNLVLNDAEELEDGEVTRRLGTVLIRGDNIVYISRGKNVQRPLDALGNSLNSPVIIKLKGDREFRGVLKSFDLHMNLVLNDAEELEDGEVTRRLGTVLIRGDNIVYISRGK
1LOJ_4_k12
2
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11006
P45452
[CH2][Branch1][Branch2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
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7VGV_5_k12
0
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5288193
P25440
[CH0][Branch1][C][FH0][=CH1][CH0][Branch1][P][CH0][=CH1][CH1][=CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH1][=CH1][Ring1][#Branch2][=CH1][CH0][Branch1][C][FH0][=CH1][Ring2][Ring1][C]
O=C(O)c1ccc(-c2cc(F)cc(F)c2)cc1
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2B9A_1_k12
2
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174
P20932
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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2AEL_1_k12
0
-2.9
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68200599
P47811
[C@H1][Branch1][#Branch1][CH2][NH0][Branch1][C][H][H][CH2][OH0][CH2][NH0][Ring1][=Branch2][H]
NC[C@H]1COCN1
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QRTVARDITLLECVGKGRYGEVWRGSWQGENVAVKIFSSRDEKSWFRETELYNTVMLRHENILGFIASDMTSRHSSTQLWLITHYHEMGSLYDYLQLTTLDTVSCLRIVLSIASGLAHLHIEIFGGKPAIAHRDLKSKNILVKKNGQCCIADLGLAVMHRVGTKRYMAPEVLDETIQVDCFDSYKRVDIWAFGLVLWEVARRMVSNGIVEDYKPPFYDVVPNDPSFEDMRKVVCVDQQRPNIPNRWFSDPTLTSLAKLMKECWYQNPSARLTALRIKKTLTKID
5S84_2_k12
0
-3
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s677
Q01109
[CH0][Branch2][Ring1][#Branch2][NH0][CH2][CH2][NH0][Branch1][S][CH0][=CH1][CH1][=CH0][Branch1][C][ClH0][NH0][Branch1][C][H][NH0][Ring1][Branch2][H][CH2][CH2][Ring1][#C][=Branch1][C][=OH0][CH2][CH0][=CH1][CH1][=CH0][Branch1][#Branch2][NH0][Branch1][=Branch1][CH0][Branch1][C][CH3][=OH0][H][CH1][=CH1][Ring1][O]
CC(=O)Nc1ccc(CC(=O)N2CCN(C3=CC=C(Cl)NN3)CC2)cc1
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7UER_3_k12
2
-6.9
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s142
P19156
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7W47_2_k12
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447053
P02911
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C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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2RDG_1_k12
0
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151263
O94923
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OC[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO
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6AUU_3_k12
0
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174
P35439
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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8B5F_1_k12
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s889
Q93341
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8E4F_2_k12
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s637
P49773
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RPGGDTIFGKIIRKEIPAKIIFEDDRCLAFHDISPQAPTHFLVIPKKHISQISVAEDDDESLLGHLMIVGKKCAADLGLNKGYRMVVNEGSDGGQSVYHVHLHVLGGRQMHWPPGGDTIFGKIIRKEIPAKIIFEDDRCLAFHDISPQAPTHFLVIPKKHISQISVAEDDDESLLGHLMIVGKKCAADLGLNKGYRMVVNEGSDGGQSVYHVHLHVLGGRQMHWPPG
8PAF_1_k12
1
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11483970
Q07422
[OH0][Branch2][Ring1][Ring1][CH0][=CH1][CH1][=CH0][Branch1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH1][=CH1][Ring1][N][C@@H1][Branch1][#Branch2][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH0][=Branch1][C][=OH0][OH0][H]
O=C(O)[C@H](Cc1ccccc1)Oc1ccc(-c2ccccc2)cc1
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4L96_1_k12
1
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679
Q9BX68
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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1RPZ_2_k12
0
-1.6
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