Datasets:
Zhaohan-Meng
/
InteractBind

Dataset card Data Studio Files
xet
 Community
1
pubchem_id
string
uniprot_id
string
selfies
string
smiles
string
saprot
string
fasta
string
att_site
string
label
int64
affinity
float64
Hydrogen bonding_binding_site
string
Salt Bridges_binding_site
string
π–π Stacking_binding_site
string
Cation–π_binding_site
string
Hydrophobic_binding_site
string
Van der Waals_binding_site
string
Overall_binding_site
string
174
Q96EP0
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5PKC_1_k12
0
-3.4
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174
Q9M8Y0
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5F62_2_k12
0
-2.7
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s762
P00396
[CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][N][OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][OH0][CH1][Branch1][Ring2][CH2][OH0][H][CH0][Branch2][Ring1][=Branch2][OH0][C@H1][OH0][CH1][Branch1][Ring2][CH2][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Ring1][=N][OH0][H][=CH0][Ring...
CCCCCCCCCCOC1=C(O)C(O)=C(O[C@H]2OC(CO)[C@@H](O)[C@H](O)[C@@H]2O)C(CO)O1
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MFINRWLFSTNHKDIGTLYLLFGAWAGMVGTALSLLIRAELGQPGTLLGDDQIYNVVVTAHAFVMIFFMVMPIMIGGFGNWLVPLMIGAPDMAFPRMNNMSFWLLPPSFLLLLASSMVEAGAGTGWTVYPPLAGNLAHAGASVDLTIFSLHLAGVSSILGAINFITTIINMKPPAMSQYQTPLFVWSVMITAVLLLLSLPVLAAGITMLLTDRNLNTTFFDPAGGGDPILYQHLFWFFGHPEVYILILPGFGMISHIVTYYSGKKEPFGYMGMVWAMMSIGFLGFIVWAHHMFTVGMDVDTRAYFTSATMIIAIPTGVKV...
2EIJ_7_k12
2
-6.6
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438459
P58154
[CH0][=CH0][CH0][=Branch1][Branch2][=CH1][CH1][=CH1][NH0][Ring1][=Branch1][H][CH1][=CH1][CH0][Ring1][O][=CH1][CH1][=CH1][NH0][Ring1][#C][H]
C1=CNc2c3c(ccc2=C1)=CC=CN3
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LDRADILYNIRQTSRPDVIPTQRDRPVAVSVSLKFINILEVNEITNEVDVVFWQQTTWSDRTLAWNSSHSPDQVSVPISSLWVPDLAAYNAISKPEVLTPQLARVVSDGEVLYMPSIRQRFSCDVSGVDTESGATCRIKIGSWTHHSREISVDPTDDSEYFSQYSRFEILDVTQKKNSVTYSCCPEAYEDVEVSLNFRKKLDRADILYNIRQTSRPDVIPTQRDRPVAVSVSLKFINILEVNEITNEVDVVFWQQTTWSDRTLAWNSSHSPDQVSVPISSLWVPDLAAYNAISKPEVLTPQLARVVSDGEVLYMPSIRQR...
8Q1T_2_k12
2
-7
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5288834
P9WNX1
[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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8SAE_1_k12
0
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s113
Q8ISF8
[CH0][=Branch2][Ring1][S][=CH0][NH0][Branch1][C][H][CH1][Branch1][=C][CH2][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ring1][Branch2][CH0][=Branch1][C][=OH0][NH0][Ring1][S][CH2][CH1][=OH0][Branch1][Branch1][CH2][CH2][SH0][CH3][NH0][Branch1][C][H][H]
CSCCC(N)=C1NC(Cc2ccc(O)cc2)C(=O)N1CC=O
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GEELIKEEMPMKVVLEGTVNGHQFKCTGEGEGRPYEGVQTMRIKVIEGGPLPFAFDILATSFSRTFVKHPKGIPDYFKQSFPEGFTWERVMRFEDGGVVTVTQDTSLQDGVLIYNAKVRGVNFPSNGPVMQKKTKGWEPNTEMIYPADGGLRGYTDMALKVDGGGHLHCSFVTEYRSKKTVGNIKMPGVYAIDHRLERIEESDNETYVVQREVAVAKYS
7RHC_1_k12
2
-5
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s42
P0DTC1
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5IRL_1_k12
1
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176
Q6N8N2
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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7VPB_2_k12
0
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174
Q9H9E1
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7OUM_5_k12
0
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54294271
Q5TJG6
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7Q4H_1_k12
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8117
P13080
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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5C8R_1_k12
0
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21726865
Q02761
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444205
P35354
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2Q8W_1_k12
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448124
O32176
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3FMI_1_k12
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s861
Q03133
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RTGWFSETWRQLGTADRVPGNWLLLGEVPPALGSLFDDPLTAASWDRSTAPDGVLVGAGAAEDLLAALHEVAGHPTGPVWCVTSRAVGVGTVDDPAADVRAAGVWGLGRVAGLELPDRWGGLVDLPERIDDATRRALAGTLTDGEDQLAVRDGQLWARRLVTTPAPQTGTWTPKGTVLITGGTGGLGGHVARRVAEQGSADRILLLSRQGSAAPGATELLEGIRAFGATAEAVAVDVTDRAAMSGLIDALAAEGAPVRTVVHAAGVVRDVRIAETGAEELAAQMAAKVEGALLLDELLPDLDDFVLFSSISGIWGAAGQA...
4HXY_1_k12
1
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s1086
214355
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CCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C
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ALLSFERKYRVPGGTLVGGNLFDFWVGPFYVGFFGVATFFFAALGIILIAWSAVLQGTWNPQLISVYPPALEYGLGGAPLAKGGLWQIITICATGAFVSWALREVEICRKLGIGYHIPFAFAFAILAYLTLVLFRPVMMGAWGYAFPYGIWTHLDWVSNTGYTYGNFHYNPAHMIAISFFFTNALALALHGALVLSAANPEKGKEMRTPDHEDTFFRDLVGYSIGTLGIHRLGLLLSLSAVFFSALCMIITGTIWFDQWVDWWQWWVKLPWWANIPGGINGAEYQNIFSQVQVRGPADLGMTEDVNLANRSGVGPFSTLL...
4N7L_5_k12
2
-5.5
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753
P9WPZ3
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6FPP_1_k12
0
-2.6
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1103
P34036
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NCCCNCCCCNCCCN
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3VKG_2_k12
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s1046
P16442
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6AKW_1_k12
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24771784
Q49117
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7V0H_2_k12
2
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753
P20273
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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EIPLKYGATNEGKRQDPAMQKFRDNRLGAFIHWGLYAIPGGEWNGKVYGGAAEWLKSWAKVPADEWLKLMDQWNPTKFDAKKWAKMAKEMGTKYVKITTKHHEGFCLWPSKYTKYTVANTPYKRDILGELVKAYNDEGIDVHFYFSVMDWSNPDYRYDIKSKEDSIAFSRFLEFTDNQLKELATRYPTVKDFWFDGTWDASVKKNGWWTAHAEKMLKELVPGVAINSRLRADDKGKRHFDSNGRLMGDYESGYERRLPDPVKDLKVTQWDWEACMTIPENQWGYHKDWSLSYVKTPIEVIDRIVHAVSMGGNMVVNFGPQ...
4JL2_2_k12
0
-2.6
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520230
P06010
[CH1][=Branch1][#Branch2][=CH1][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCC=CCCCCCCCC
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ALLSFERKYRVRGGTLIGGDLFDFWVGPYFVGFFGVSAIFFIFLGVSLIGYAASQGPTWDPFAISINPPDLKYGLGAAPLLEGGFWQAITVCALGAFISWMLREVEISRKLGIGWHVPLAFCVPIFMFCVLQVFRPLLLGSWGHAFPYGILSHLDWVNNFGYQYLNWHYNPGHMSSVSFLFVNAMALGLHGGLILSVANPGDGDKVKTAEHENQYFRDVVGYSIGALSIHRLGLFLASNIFLTGAFGTIASGPFWTRGWPEWWGWWLDIPFWSADYQTIYTQIQARGPHITVSGEWGDNDRVGKPFYSYWLGKIGDAQIG...
5M7L_2_k12
0
-4.7
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753
P9WQ01
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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GWVWNQFFVIEEYTGPDPVLVGRLHSDIDSGDGNIKYILSGEGAGTIFVIDDKSGNIHATKTLDREERAQYTLMAQAVDRDTNRPLEPPSEFIVKVQDINDNEPIFTKDVYTATVPEMADVGTFVVQVTATDADDPTYGNSAKVVYSILQGQPYFSVESETGIIKTALLNMNREQYQVVIQAKDMGGQMGGLSGTTTVNITLTD
6CGB_2_k12
0
-3.5
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s427
P29476
[C@H1][Branch2][Ring1][Branch1][CH2][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH1][=CH1][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][Branch2][Ring1][Ring1][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][=Branch2][OH0][CH2][CH2][NH0][Branch1][C][H][H][OH0][H][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH...
CCCCCCCCCC=CCCCC(=O)OC[C@@H](CO[P@](=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCC
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TYFTEDQSVDTVNGRMGIDAGDRAAVVMESLVRHLHSFVKDVGITQAEWGLAIDFLTRTGQICGPERQEFILLSDTLGVSMLVDAINHRRPTGATENTVFGPFHVEGAPIRQMGDDISLDGKGESCLFAGQVRDLDGHPIEGACVDVWSDNADGYYDVQQPDIQPQWNNRGRFLTGADGRYLFRGIKPTAYPIPDDGPVGQLLDRLGRHPYRPAHMHFLVTAEGCERLVTHTFVEGDSYLESDAVFGVKEALIATYDRNSDDPATAWSSQYDFVLTRTYFTEDQSVDTVNGRMGIDAGDRAAVVMESLVRHLHSFVKDVG...
8R2X_1_k12
1
-7.1
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s721
Q6P9V9
[CH0][=Branch1][C][=OH0][CH2][NH0][Branch2][Ring1][C][CH0][=Branch1][C][=OH0][CH0][=CH0][Branch1][C][CH3][NH0][Branch1][C][H][CH2][SH0][Ring1][#Branch1][CH2][CH2][NH0][Ring1][S][H]
CC1=C(C(=O)N2CCNC(=O)C2)SCN1
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MRECISIHVGQAGVQIGNACWELYCLEHGIQPDGQMPSDKTIGGGDDSFNTFFSETGAGKHVPRAVFVDLEPTVIDEVRTGTYRQLFHPEQLITGKEDAANNYARGHYTIGKEIIDLVLDRIRKLADQCTGLQGFLVFHSFGGGTGSGFTSLLMERLSVDYGKKSKLEFSIYPAPQVSTAVVEPYNSILTTHTTLEHSDCAFMVDNEAIYDICRRNLDIERPTYTNLNRLISQIVSSITASLRFDGALNVDLTEFQTNLVPYPRIHFPLATYAPVISAEKAYHEQLSVAEITNACFEPANQMVKCDPRHGKYMACCLLYR...
5S4Q_2_k12
2
-6.4
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57306402
P16201
[C@@H1][Branch1][#Branch1][OH0][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]
CCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
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VMSSPALPAFLLCSTLLVIKMYVVAIITGQVRLRKKAFANPEDALRHGGPQYCRSDPDVERCLRAHRNDMETIYPFLFLGFVYSFLGPNPFVAWMHFLVFLVGRVAHTVAYLGKLRAPIRSVTYTLAQLPCASMALQILWEAARHL
4AL0_2_k12
0
-4
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92298366
Q8N6T7
[C@@H1][Branch1][O][CH2][CH2][CH2][CH2][CH2][CH0][Branch1][C][OH1][=OH0][Branch1][O][NH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][H][C@H1][Branch1][C][CH3][NH0][Branch1][C][H][H]
C[C@H](N)[C@H](CCCCCC(=O)O)NC(=O)O
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HGGTILVVTGTGTGVGKTVVCAALASAARQAGIDVAVCKPVQTGTARGDDDLAEVGRLAGVTQLAGLARYPQPMAPAAAAEHAGMALPARDQIVRLIADLDRPGRLTLVEGAGGLLVELAEPGVTLRDVAVDVAAAALVVVTADLGTLNHTKLTLEALAAQQVSCAGLVIGSWPDPPGLVAASNRSALARIAMVRAALPAGAASLDAGDFAAMSAAAFDRNWVAGLVGHGGTILVVTGTGTGVGKTVVCAALASAARQAGIDVAVCKPVQTGTARGDDDLAEVGRLAGVTQLAGLARYPQPMAPAAAAEHAGMALPARDQ...
6CVE_2_k12
2
-6.5
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176
P23677
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGA...
5QBE_2_k12
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7FXB_2_k12
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3I8V_1_k12
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s58
Q96I99
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CC(C)(CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](N2CNC3=C(N)NCNC32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCS
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7MSS_2_k12
1
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s470
P0AEX9
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NC1NC(=O)C2=C(N1)N([C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]1O)CN2
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RNVALITGITGQDGSYLAEFLLEKGYEVHGIVRRSSSFNTGRIEHLYKNGNMKLHYGDLTDSTCLVKIINEVKPTEIYNLGAQSHVKISFDLAEYTADVDGVGTLRLLDAVKTCGLINSVKFYQASTSQLYGKVQEIPQKETTPFYPRSPYGAAKLYAYWIVVNFREAYNLFAVNGILFNHESPRRGANFVTRKISRSVAKIYLGQLECFSLGNLDAKRDWGHAKDYVEAMWLMLQNDEPEDFVIATGEVHSVREFVEKSFLHIGKTIVWEGKNENEVGRCKETGKVHVTVDLKYYRPTEVDFLQGDCTKAKQKLNWKPR...
6GPK_3_k12
1
-11.7
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753
P43133
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4PH4_1_k12
0
-3
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6503
P11838
[C@@][Branch1][=Branch1][NH0][Branch1][C][H][H][Branch1][Ring2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H]
NC(CO)(CO)CO
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6B0J_5_k12
0
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753
O14744
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4KQ6_2_k12
0
-3.5
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176
B9M4M5
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3I1I_1_k12
0
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s690
O32462
[C@H1][Branch2][Ring1][=Branch2][NH0][Branch2][Ring1][Ring2][CH0][=Branch1][C][=OH0][CH1][=CH1][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H1][Branch1][C][CH3][CH3][H][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch2][Ring2][Branch1][CH2][C@@H1][Branch1][Ring1][OH0][H][C@H1][OH0][C@@H1][Bran...
CC(=O)N[C@H]1[C@@H](O[C@@H]2O[C@H](C[C@@H](O)[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@H](O)[C@H](O)[C@@H]2NC(=O)C=CCCCCCCCCC(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O
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6BW6_1_k12
1
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s742
P01909
[NH0][Branch1][C][CH3][CH0][=CH0][Branch2][Ring1][Branch2][NH0][Branch1][S][CH2][C@@H1][Branch1][Ring1][OH0][H][CH2][NH0][CH2][CH2][OH0][CH2][CH2][Ring1][=Branch1][CH2][NH0][Ring1][S][H][CH0][=Branch1][C][=OH0][NH0][Branch1][C][CH3][CH0][Ring2][Ring1][Branch2][=OH0]
Cn1c2c(c(=O)n(C)c1=O)N(C[C@@H](O)CN1CCOCC1)CN2
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DKKWLGTPIEEMRRMPRCGIRLPLLRPSANHTVTIRVDLLRAGEVPKPFPTHYKDLWDNKHVKMPCSEQNLYPVTAGSRWELIQTALLNKFTRPQNLKDAILKYNVAYSKKWDFTALIDFWDKVLEEAEAQHLYQSILPDMVKIALCLPNICTQPIPLLAAAMNHSITMSQEQIASLLANAFFCTFPRRNSSYPDINFNRLFEGRSSRKPEKLKTLFCYFRRVTAAAPTGLVTFTRQSLEDFPEWERCEKPLTRLHVTYEGTIEENGQGMLQVDFANRFVGGGVTSAGLVQEEIRFLINPELIISRLFTEVLDHNECLII...
6O9Y_1_k12
2
-6.4
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8190
Q50LF2
[CH2][Branch1][#Branch1][OH0][CH2][CH2][OH0][CH2][CH3][CH2][OH0][CH2][CH2][OH0][H]
CCOCCOCCOCCO
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4PQQ_1_k12
0
-3.5
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174
P0DTC1
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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NLYFQGSATASELLLTAALERIEDTAQAMLSTVIDEERNPFLEGAPSYLPGKRPTDVTTFGQVPALRDMLAESRDLEFLQRVSDMAGPSPRIEDPSEEGLARHYTNVSNWKAQKSAHLGIVDHLGQFVYHEGSPLDVATLAKAVQMWKTRELIVHAHPQDRARFPELAVHIPEQV
4FC9_1_k12
0
-2.1
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s98
P29320
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s609
Q8Y8D7
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2I2C_1_k12
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3777159
Q57556
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[NH3+]C(CO)(CO)CO
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5QER_1_k12
0
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SSGENLYFQGHMKAIVIGAGIGGLSAAVALKQSGIDCDVYEAVKEIKAAISVWPNGVKCMAHLGMGDIMETFGGPLRRMAYRDFRSGENMTQFSLAPLIERTGSRPCPVSRAELQREMLDYWGRDSVQFGKRVTRCEEDADGVTVWFTDGSSASGDLLIAADGSHSALRPWVLGFTPQRRYAGYVNWNGLVEIDEALAPGDQWTTFVGEGKRVSLMPVSAGRFYFFFDVPLPAGLAEDRDTLRADLSRYFAGWAPPVQKLIAALDPQTTNRIEIHDIEPFSRLVRGRVALLGDAGHSTTPDIGQGGCAAMEDAVVLGAVF...
3RP6_1_k12
1
-12
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5288845
B8H172
[CH3][C@@][Branch1][C][CH3][Branch1][Ring1][OH0][H][CH2][C@@H1][Branch1][C][CH3][OH0][H]
C[C@@H](O)CC(C)(C)O
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STAGKVIKCKAAVLWEEKKPFSIEEVEVAPPKAHEVRIKMVATGICRSDDHVVSGTLVTPLPVIAGHEAAGIVESIGEGVTTVRPGDKVIPLFTPQCGKCRVCKHPEGNFCLKNDLSMPRGTMQDGTSRFTCRGKPIHHFLGTSTFSQYTVVDEISVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTQGSTCAVFGLGGVGLSVIMGCKAAGAARIIGVDINKDKFAKAKEVGATECVNPQDYKKPIQEVLTEMSNGGVDFSFEVIGRLDTMVTALSCCQEAYGVSVIVGVPPDSQNLSMNPMLLLSGRTWKGAIFG...
7UC9_1_k12
0
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753
P54760
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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SLTVYKYEDLQNATNFFSEENKIKGSVYRASFKGDDAAVKILKGDVSSEINILKRINHANIIRLSGFCVYKGNTYLVYEFAENNSLDDWLHSMCLSWFQRVQIAHDVADALNYLHNYANPPHVHKNLKSGNILLDGKFRGKVSNFGLARVMENEGGDEGFQLTRHVIGTQGYMAPEYIENGLITPKMDVFAFGVVILELLSGREVVGSDQLLASTVNQVLEGDNVREKLRGFMDPNLRDEYPLDLAFSMAEIAKRCVARDLNSRPNVSEVFMILSKIQS
8PS7_1_k12
0
-3.3
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8200
P00396
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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5M8B_3_k12
0
-4.7
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s428
P53779
[P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Branch1][N][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][Branch2][Ring1][=C][NH0][CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C...
Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](N3CNC4=C(N)NCNC43)[C@H](O)[C@@H]1O)c1[nH]c(=O)[nH]c(=O)c1N2
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ESVAIIGAGLVGCLAALAFSKEGYNVTLYDFRQDPRLLKSINLAISARGIDALKSIDPDACEHILQDMIPMKGRMIHDLKGRQESQLYGLHGEAINSINRSVLNNSLLDELEKSTTELKFGHKLVKIEWTDDKQICHFHTEKYDFVIGCDGAYSATRSQMQRKVEMDFSQEYMNLRYIELYIPPTEEFKPNYGGNFAIAPDHLHIWPRHKFMLIALANSDGSFTSTFFGSKDQISDLITSKSRVREFLIENFPDIINIMDLDDAVKRFITYPKESLVCVNCKPYDVPGGKAILLGDAAHAMVPFYGQGMNCGFEDVRILM...
5X6R_1_k12
1
-11.6
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s659
P9WJF1
[C@@H1][Branch1][N][CH2][OH0][P@@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][OH0][C@@H1][Branch2][Ring1][#Branch2][NH0][CH0][=CH0][Branch1][=C][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH2][NH0][Ring1][Branch2][H][NH0][Branch1][C][H][CH2][Ring1][=N][C@H1][Branch1][Ring1][OH0][H][C@@H1][Ring2][Ring1][O][OH0][H]
O=C1NCNC2=C1NCN2[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
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SYVPDDGLTAQQLFNCGDGLTYNDFLILPGYIDFTADQVDLTSALTKKITLKTPLVSSPMDTVTEAGMAIAMALTGGIGFIHHNCTPEFQANEVRKVKKYEQYPLASKDAKKQLLCGAAIGTHEDDKYRLDLLALAGVDVVVLDSSQGNSIFQINMIKYMKEKYPNLQVIGGNVVTAAQAKNLIDAGVDALRVGMGCGSICITQEVLACGRPQATAVYKVSEYARRFGVPVIADGGIQNVGHIAKALALGASTVMMGSLLAATTEAPGEYFFSDGIRLKKYRGMGSLDAMIKVAQGVSGAVQDKGSIHKFVPYLIAGIQH...
1JR1_1_k12
1
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887
Q9YHT1
[CH3][OH0][H]
CO
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6MYQ_8_k12
0
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76255
Q81EJ6
[CH3][CH0][=CH1][CH1][=CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][=CH1][Ring1][=N]
Cc1ccc(N)c(C(=O)O)c1
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4OWU_1_k12
2
-5.9
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679
Q13093
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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5JAS_1_k12
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Q9NS75
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8JK3_4_k12
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s58
Q9Y463
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8C2Z_1_k12
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s705
P0A017
[P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Branch1][C][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][Branch2][Ring1][Ring2][NH0][CH2][CH1][Branch1][#Branch2][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=OH0][CH...
NC(=O)C1CCCN([C@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](N4CNC5=C(N)NCNC54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C1
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TLSILVAHDLQRVIGFENQLPWHLPNDLKHVKKLSTGHTLVMGRKTFESIGKPLPNRRNVVLTSDTSFNVEGVDVIHSIEDIYQLPGHVFIFGGQTLFEEMIDKVDDMYITVIEGKFRGDTFFPPYTFEDWEVASSVEGKLDEKNTIPHTFLHLIRK
7T7Q_1_k12
1
-11.3
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8200
P08037
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
TdEqLdTdKlCvKvVcSlHvAlIqKvDvIcDaGcYqQlGhIhShLsLlElWlAsCfVlLlFcHvTpSaGvYrDqTqQqAdVwVdNdDdNpGpSwTiEfYgGgLsFnQrIhSiDcRqFaWaCaKpSeSpEvFcPnEpShEvNnIvClGdIyShCrDvKvLsLnDdDpEnLcDpDsDvInAvCsAvKsKvIcLcAvIpKvGrIpDvYvWrKvAcYrKpPvMgCpSpEdKdLrEvQvWsRdCdEpKdPdLdTaAaCaPdEpEfSfPpLlLwVdGwPfMaLdIdEdFdNdIdPqVdDdLvKvLvVqEcQvQvNvPvKqVqKfLw...
TELTKCKVSHAIKDIDGYQGISLLEWACVLFHTSGYDTQAVVNDNGSTEYGLFQISDRFWCKSSEFPESENICGISCDKLLDDELDDDIACAKKILAIKGIDYWKAYKPMCSEKLEQWRCEKPLTACPEESPLLVGPMLIEFNIPVDLKLVEQQNPKVKLGGRYTPMDCISPHKVAIIIPFRNRQEHLKYWLYYLHPILQRQQLDYGIYVINQAGESMFNRAKLLNVGFKEALKDYDYNCFVFSDVDLIPMNDHNTYRCFSQPRHISVAMDKFGFSLPYVQYFGGVSALSKQQFLSINGFPNNYWGWGGEDDDIYNRLAF...
1O23_2_k12
0
-4.5
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526558
Q9H2K2
[OH0][Branch1][=C][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH3]
COCCOCCOCCOCCOCCOCCOCCOCCO
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NSEADRQLLEAAKAGDVETVKKLCTVQSVNCRDIEGRQSTPLHFAAGYNRVSVVEYLLQHGADVHAKDKGGLVPLHNACSYGHYEVAELLVKHGAVVNVADLWKFTPLHEAAAKGKYEICKLLLQHGADPTKKNRDGNTPLDLVKDGDTDIQDLLRGNSEADRQLLEAAKAGDVETVKKLCTVQSVNCRDIRQSTPLHFAAGYNRVSVVEYLLQHGADVHAKDKGGLVPLHNACSYGHYEVAELLVKHGAVVNVADLWKFTPLHEAAAKGKYEICKLLLQHGADPTKKNRDGNTPLDLVKDGDTDIQDLLRGAMGNSEAD...
3TWT_2_k12
2
-5.2
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s891
Q3YY33
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4WF8_1_k12
1
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8172
P26664
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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3HHA_3_k12
0
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s550
P0ABQ6
[CH2][NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH0][Ring1][=C][CH2][CH0][=CH1][CH0][Branch1][Ring1][OH0][CH3][=CH0][Branch1][Ring1][OH0][CH3][CH0][Branch1][Ring1][OH0][CH3][=CH1][Ring1][N]
COc1cc(CC2=C(N)NC(N)NC2)cc(OC)c1OC
MdIeSeLeIeAaAeLaAeVdDvRlVfIgGaMdEpNlAeMgPpWfNfLpPvAvDsRvAvWvFvKcRvNvTcLaNlKaPeVeIeMeGeRpHsTvWcEvSsIvGvRdPdLnPpGrRyKqNyIeIyLaSdScQdPdGdTdDdDpRrVhThWyVdKpSdVpDvErAsIvApAvCrGpDpVdPpEyIyMyVyIyGdGdGqRvVsYlEvQvFcLvPvKvAhQfKkLyYwLyTkHyIwDhAdEpVdEdGhDpTgHgFrPdDdYdEdPcDvDqWkEdSwVdFdSkEdFwHdDqAaDdApQrNgSnHtStYiCmFtEtImLiEgRgRd
MISLIAALAVDRVIGMENAMPWNLPADRAWFKRNTLNKPVIMGRHTWESIGRPLPGRKNIILSSQPGTDDRVTWVKSVDEAIAACGDVPEIMVIGGGRVYEQFLPKAQKLYLTHIDAEVEGDTHFPDYEPDDWESVFSEFHDADAQNSHSYCFEILERR
6XG4_2_k12
1
-8.2
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176
Q8VQF6
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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ERPTFYRQELNKTIWEVPERYQNLSPVGSYGSVCAAFDTKTGHRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLHTDDEMTGYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLAQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPYDQSF...
5R92_1_k12
0
-2.4
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6503
Q8JUX6
[C@][Branch1][=Branch1][NH0][Branch1][C][H][H][Branch1][Ring2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H]
NC(CO)(CO)CO
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GAMAPSYRVKRMDIAKNDEECVVNAANPRGLPGDGVCKAVYKKWPESFKNSATPVGTAKTVMCGTYPVIHAVGPNFSNYTESEGDRELAAAYREVAKEVTRLGVNSVAIPLLSTGVYSGGKDRLTQSLNHLFTAMDSTDADVVIYCRDKEWEKKISEAIQMRT
7H8X_3_k12
0
-2.7
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s454
P0DTC1
[OH0][=CH0][Branch2][Ring1][Branch2][NH0][Branch1][C][H][CH0][=CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH2][CH1][=CH0][Ring1][#Branch2][CH3][CH2][CH0][=CH1][CH0][Branch1][C][ClH0][=CH1][CH1][=CH1][Ring1][#Branch1]
CC1=CCNC(N)=C1NC(=O)Cc1cccc(Cl)c1
SdGaFdRdKqMdAaFpPdScGpKlVqElGlCqMwVkQwVkTaCaGdThTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVsIlCdTdSvEvDcMqLqNpPhNpYsEvDvLsLcIvRpKdSdNqHvNrFiLwViQgArGpNhVdQtLwRrVfIpGdHwSdMdQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsThPfKaYeKaFfVdRaIdQdPfGlQaTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQiCwAtMqRfPnNlFrTwIiKqGdSdFhLdNpGrSrCfGqStVwGtFwNdIdDdYpDgCyViShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
7GC4_2_k12
2
-6.2
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753
Q5R4M0
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
MdVaPfMvDvKvTvLlKvEvFvGvAwDdVwQdWaDdDvYvAvQqLwFiTwLiIdKdDfGfAwYtVkKiVaKhPaGpAdQqTwAiIaVtNlGnQdPiLdAgLdQpVdPgVfVhMdKdDpNnKtAtWdVdSdDpTcFvIcNcDcVrFvQvSvGcLlDrQqTqFeQdVaEaKpRdPdHqPqLqNaAkLdTdAlDvEsIlKvQlAvVvEvIqVvKvApSdApDpFdKdPpNpTkRwFwTlEfIkSiLwLpPgPaDdKlEvAlVnWlAcFcAvLaEpNvKdPdVrDpQaPaRtKkAiDwVtIwMiLqDpGqKfHwIiIwEiAwVm...
MVPMDKTLKEFGADVQWDDYAQLFTLIKDGAYVKVKPGAQTAIVNGQPLALQVPVVMKDNKAWVSDTFINDVFQSGLDQTFQVEKRPHPLNALTADEIKQAVEIVKASADFKPNTRFTEISLLPPDKEAVWAFALENKPVDQPRKADVIMLDGKHIIEAVVDLQNNKLLSWQPIKDAHGMVLLDDFASVQNIINNSEEFAAAVKKRGITDAKKVITTPLTVGYFDGKDGLKQDARLLKVISYLDVGDGNYWAHPIENLVAVVDLEQKKIVKIEEGPVVPVPMTARPFDGRDRVAPAVKPMQIIEPEGKNYTITGDMIHWR...
6GRR_1_k12
0
-4
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s865
P80572
[CH0][=CH0][Branch1][#Branch1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][NH0][Branch1][O][CH2][CH0][=Branch1][C][=OH0][OH0][CH2][CH2][CH2][CH3][CH0][=Branch1][C][=OH0][C@H1][Ring2][Ring1][C][OH0][H]
CCCCOC(=O)CN1C(=O)[C@@H](O)c2ccccc21
AdSaKfReAeLeVeIeLdAeKaGaAfEaEvMlElTrVpIlPlVvDvVlMvRvRlAlGvIhKhVyTfVhAaGyLaAvGwKqDaPwVhQqCySnRvDrVdVtIdCgPtDpAtShLlEvDvAvKvKvEvGdPdYgDlVeVyVeLyPgGdGgNpLvGsAlQvNvLlSlEpSdApAsVnKlEvInLqKvEvQcEqNvRvKqGhLaIyAeAyIaCaAlGnPlTlAsLcLvAsHsEvIhGpFfGaSeKeVeTeThHaPpLvAnKvDvKsMnMcNvGvGpHrYyThYySdEpNdRqVwEdKdDdGrLrIyLiTySgRyGdPsGvTsSs...
ASKRALVILAKGAEEMETVIPVDVMRRAGIKVTVAGLAGKDPVQCSRDVVICPDASLEDAKKEGPYDVVVLPGGNLGAQNLSESAAVKEILKEQENRKGLIAAICAGPTALLAHEIGFGSKVTTHPLAKDKMMNGGHYTYSENRVEKDGLILTSRGPGTSFEFALAIVEALNGKEVAAQVKAPLVLK
6AFJ_1_k12
2
-5
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0...
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Q2VEQ7
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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5MH6_1_k12
0
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45039079
B5GMG2
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CC[N+](C)(C)CCCS(O)(O)O
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5NX6_3_k12
0
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174
Q16531
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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8BU3_2_k12
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s459
P0A1F6
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1
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174
Q97VT7
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5W3W_1_k12
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8117
P32986
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3T8I_3_k12
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s478
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5I0K_1_k12
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4XKW_2_k12
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753
P03459
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6S3F_2_k12
0
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174
P02879
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7KDU_1_k12
0
-3.1
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90655273
Q6P9V9
[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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5CGC_2_k12
0
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90655273
P9WQD9
[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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MVLYFIGLGLYDERDITVKGLEIAKKCDYVFAEFYTSLMAGTTLGRIQKLIGKEIRVLSREDVEQNFENIVLPLAKENDVAFLTPGDPLVATTHAELRIRAKRAGVESYVIHAPSIYSAVGITGLHIYKFGKSATVAYPEGNWFPTSYYDVIKENAERGLHTLLFLDIKAEKRMYMTANEAMELLLKVEDMKKGGVFTDDTLVVVLARAGSLNPTIRAGYVKDLIREDFGDPPHILIVPGKLHIVEAEYLVEIAGAPREILRVNV
2DV4_3_k12
0
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5494409
P22303
[PH0][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][CH2][CH3]
CCOP(O)O
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EDAELLVTVRGGRLRGIRLKTPGGPVSAFLGIPFAEPPMGPRRFLPPEPKQPWSGVVDATTFQSVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPTSPTPVLVWIYGGGFYSGASSLDVYDGRFLVQAERTVLVSMNYRVGAFGFLALPGSREAPGNVGLLDQRLALQWVQENVAAFGGDPTSVTLFGESAGAASVGMHLLSPPSRGLFHRAVLQSGAPNGPWATVGMGEARRRATQLAHLVGCPPTGGNDTELVACLRTRPAQVLVNHEWHVLPQESVFRFSFVPVVDGDFLSDTPEALINAGDFHGLQ...
5HF8_1_k12
0
-3.8
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194763
Q9URS1
[CH2][CH2][C@][Ring1][Ring1][Branch1][O][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][H][NH0][Branch1][C][H][H]
NC1(P(=O)(O)O)CC1
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1RQX_1_k12
2
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5313335
P05024
[C@@H1][Branch2][Ring1][=Branch1][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][N][OH0][CH2][CH2][N@@+1][Branch1][C][CH3][Branch1][C][CH3][CH3][OH0][H][Branch2][Ring1][Branch2][CH2][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][OH0][CH0][=Branch1][C][=OH0]...
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC
EdRpDlMaDpEpLvKqKqEpVpSdMdDdDdHlKvLdSdLpDvErLlHcRvKpYlGvTfDdLlSqRfGwLaTaPpAvRvAlAvEvIqLcAvRvDvGhPwNqAaLaTdPdPdPdTdTdPdElWvVpKlFlCvRcQlLlFcGdGdFlSlMvLlLlWlIvGlAlIvLvClFvLvAvYvGvIvQvAvAvTpEdEpEpPdQdNcDpNsLvYlLsGsVvVlLsSnAvVlVsInIlTlGsCvFvSvYsYvQlEvAvKvSlSvKvIlMvEvSvFlKcNvMqVdPaQdQwAwLfVwIgRhNrGnEdKiMdSiIdNgAlErEsVdVgVfGf...
ERDMDELKKEVSMDDHKLSLDELHRKYGTDLSRGLTPARAAEILARDGPNALTPPPTTPEWVKFCRQLFGGFSMLLWIGAILCFLAYGIQAATEEEPQNDNLYLGVVLSAVVIITGCFSYYQEAKSSKIMESFKNMVPQQALVIRNGEKMSINAEEVVVGDLVEVKGGDRIPADLRIISANGCKVDNSSLTGESEPQTRSPDFTNENPLETRNIAFFSTNCVEGTARGIVVYTGDRTVMGRIATLASGLEGGQTPIAAEIEHFIHIITGVAVFLGVSFFILSLILEYTWLEAVIFLIGIIVANVPEGLLATVTVCLTLTA...
8JBM_3_k12
2
-6.6
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753
Q96MU7
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7TRN_1_k12
0
-2.9
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64960
P00163
[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
MdTdAlAqEqHqGfLdHdAqPdAdYdApWqSqHqNpGdPlFqEgTdFhDdHlAcSlIlRlRlGlYvQqVcYcRvEvVfCvAqAlCqHaSaLlDfRvVaAfWlRlTlLcVdGpVrSrHdThNqEvEvVsRqNvMvAqEqEvFdEkYdDwDdEqPaDpEpQvGrNhPtKdKiRhPgGgKgLrSrDhYgIgPdGgPnYdPpNdEqQvAvAsRcAvAvNqQvGrAdLhPdPyDhLlSlLaIvVqKvApRdHdGcGrClDrYlIqFlSlLqLlTvGfYfPdDpEdPdPdApGpVdAdLaPdPpGqSwNgYaNgPrYrFdPrGnGr...
MTAAEHGLHAPAYAWSHNGPFETFDHASIRRGYQVYREVCAACHSLDRVAWRTLVGVSHTNEEVRNMAEEFEYDDEPDEQGNPKKRPGKLSDYIPGPYPNEQAARAANQGALPPDLSLIVKARHGGCDYIFSLLTGYPDEPPAGVALPPGSNYNPYFPGGSIAMARVLFDDMVEYEDGTPATTSQMAKDVTTFLNWCAEPEHDERKRLGLKTVIILSSLYLLSIWVKKFKWAGIKTRKFVFNPPKPRKTEFKAGSAKKGATLFKTRCLQCHTVEKGGPHKVGPNLHGIFGRHSGQAEGYSYTDANIKKNVLWDENNMSEY...
3CX5_8_k12
2
-5.3
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45934310
P12758
[C@H1][Branch1][O][OH0][P@@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring2][Ring1][C]
O=P(O)(O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
SdDpVaFdHfLqGpLdTdKlNvDvLqQvGqAaTaLeAeIeVePeGqDaPlDvRcVqEvKvIlAqAvLvMaDaKpPkVaKwLgAdSdHgRdErFwTtTkWiRwAgEaLdDpGnKhPiVyIiVyCiSyTqGhIfGaGlPvSsTvSvIrAvVvEvEvLvAvQvLsGrIhRfTeFyLeRyIeGyTaTwGaAwIaQePpHpIdNdVfGlDaVkLeVwTeTqAwSeVqRpLqDhGdAqSlLcHvFqApPnLnEvFdPtAlVgAaDfFvElClTsTvAlLlVvEvAlAlKvSvIvGpAgThTyHdVyGyVyTeAySaShDrTdFpYd...
SDVFHLGLTKNDLQGATLAIVPGDPDRVEKIAALMDKPVKLASHREFTTWRAELDGKPVIVCSTGIGGPSTSIAVEELAQLGIRTFLRIGTTGAIQPHINVGDVLVTTASVRLDGASLHFAPLEFPAVADFECTTALVEAAKSIGATTHVGVTASSDTFYPGQERYDTYSGRVVRHFKGSMEEWQAMGVMNYEMESATLLTMCASQGLRAGMVAGVIVNRTQQEIPNAETMKQTESHAVKIVVEAARRLLSDVFHLGLTKNDLQGATLAIVPGDPDRVEKIAALMDKPVKLASHREFTTWRAELDGKPVIVCSTGIGGPS...
1TGY_1_k12
1
-7.5
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174
Q6QLL4
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
GdIpYfYdTfPdKlIqIvVlDvYvIqVlKcKvTfLpKvNpHdDdIcIlKvNpPvYfPaRaIeLeDeIaSaCqGfClGnNsFnLpLvEvVvYvDvIvLnYlDvLvFlEvEvNcIlYvEvLnKlKvKvYdDvEvNvYqWrTdVnDvNnIsHlRlHsIcLfNpYgCyIyYaGyAeDhIqDdEpKvAsIqSvInLnKvDvSvLsTvNvKvKdVpVcNdDpLpDpEvSpDpIrKhIgNrLyFyCnCdDdSlLlKpKdKdWdRpYaKaFgDqYeIyVeGeNePdPdYwIdGwHpKpKrLdEdKpKvYvKvKvFvLcLcEvKpYvSv...
GIYYTPKIIVDYIVKKTLKNHDIIKNPYPRILDISCGCGNFLLEVYDILYDLFEENIYELKKKYDENYWTVDNIHRHILNYCIYGADIDEKAISILKDSLTNKKVVNDLDESDIKINLFCCDSLKKKWRYKFDYIVGNPPYIGHKKLEKKYKKFLLEKYSEVYKDKADLYFCFYKKIIDILKQGGIGSVITPRYFLESLSGKDLREYIKSNVNVQEIVDFLGANIFKNIGVSSCILTFDKKKTKETYIDVFKIKNEDICINKFETLEELLKSSKFEHFNINQRLLSDEWILVNKDDETFYNKIQEKCKYSLEDIAISFQG...
8CY2_1_k12
0
-2.2
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174
E9AD19
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
KdVfSvEqQlLlKvClClSvGvIlLlKvEvMlFpAdKpKvHlAcAvYlAsWvPvFqYaKdPwVpDpVcEvAvLvGvLvHpDcYlCcDvIfIqKvHdPtMaDgMsSvTvIlKvSvKcLsEvAvRvEvYdRrDgAvQvEvFsGvAvDrVlRvLsMnFlSvNsCvYvKrYrNdPdPcDpHdEpVnVnAvMsAsRvKvLsQvDvVsFvEvMvRsFnAvKvMrPdDpEd
KVSEQLKCCSGILKEMFAKKHAAYAWPFYKPVDVEALGLHDYCDIIKHPMDMSTIKSKLEAREYRDAQEFGADVRLMFSNCYKYNPPDHEVVAMARKLQDVFEMRFAKMPDE
4Z93_1_k12
0
-2.3
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14257
Q02127
[CH2][Branch1][=Branch1][CH2][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCC
LdPpFcLlSdRlAvAnFlAvRvIcTlTqPvIvAlRvGvLcLvRvVvGpLdTaPlDlVnVqTlIvLvGlTlTvAqSlVlAvGlAlLqTpLcFlPlMvGlKvLlFqAsGnAlCvVsVnWsFvFsVvLsFsDlMpLnDsGqAsMnAqRvEvRvGpGhGdTdRpFvGsAvVvLsDnAvTvCsDvRlIvSsDlGlAsVnFlCvGsLnLlWnWcIcAvFpHpMhRdDcRvPvLlVnIvAlTsLvIlClLnVvTlSvQnVlIlSvYvIlKqAvRvAlEvAvSvGvLfRgGqDfGdGaFpIaEdRdPsErRlLsIvIlVqLsTvGlAs...
LPFLSRAAFARITTPIARGLLRVGLTPDVVTILGTTASVAGALTLFPMGKLFAGACVVWFFVLFDMLDGAMARERGGGTRFGAVLDATCDRISDGAVFCGLLWWIAFHMRDRPLVIATLICLVTSQVISYIKARAEASGLRGDGGFIERPERLIIVLTGAGVSDFPFVPWPPALSVGMWLLAVASVITCVQRLHTVWTSPGAIDRMA
6H5A_2_k12
0
-3.3
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753
O55173
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
PdRpKaKdRdPpEvDqFwKdFwGdKdIwLpGdEdGdSpFfSwTtVwVtLwAiRaEgLvAvTpSrRdEiYwAtIkKiIkLgEwKpRvHvIcIvKvEvNvKlVvPlYlVvTvRqEqRvDvVlMlSvRpLdDdHdPpFqFaVwKhLfYdFhTwFdQdDdDpEtKmLtYiFtGtLtShYdAaKpNqGaEfLqLlKvYlIlRqKvIlGvSaFfDdElTqCqTlRlFlYlTlAlElIvVlSlAvLlEqYvLqHvGvKqGqIkIaHqRqDaLdKdPrEnNqIwLgLaNhEpDlMrHhItQhIgTdDdFrGsTpAmKdVrLaSdPpEv...
PRKKRPEDFKFGKILGEGSFSTVVLARELATSREYAIKILEKRHIIKENKVPYVTRERDVMSRLDHPFFVKLYFTFQDDEKLYFGLSYAKNGELLKYIRKIGSFDETCTRFYTAEIVSALEYLHGKGIIHRDLKPENILLNEDMHIQITDFGTAKVLSPESKQARANSFVGTAQYVSPELLTEKSACKSSDLWALGCIIYQLVAGLPPFRAGNEGLIFAKIIKLEYDFPEKFFPKARDLVEKLLVLDATKRLGCEEMEGYGPLKAHPFFESVTWENLHQQTPPKLT
4RQK_2_k12
0
-3.6
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122707121
P00918
[CH1][=CH1][CH0][Branch1][=N][CH0][=CH1][CH0][Branch1][Ring1][CH1][=OH0][=CH1][CH1][=CH1][Ring1][Branch2][=CH1][CH1][=CH0][Ring1][=C][S@@][=Branch1][C][=OH0][=Branch1][C][=OH0][NH0][Branch1][C][H][H]
NS(=O)(=O)c1ccc(-c2cccc(C=O)c2)cc1
HdWaGaYcGdKpHvNrGrPlEvHnWcHcKvDpFqPvIcAsKqGpEqRfQaSdPdVaDeIaDeTvHvTqAaKaYaDdPqSpLfKwPfLkSdVwSqYqDpQqAwTwSwLwRkIwLaNaNaGlHlAwFiNkVtEaFtDpDqSpQdDqKrAtVwLiKdGgGgPvLdDdGaTiYwRhLfIgQiFkHtFkHfWaGaSpLdDqGqQaGtSdEgHyThVyDnKnKgKhYgAgAmEkLmHwLgVkHtWfNhTcKvYqGpDdFlGvKsAlVlQqQaPqDaGgLiAeViLeGiIaFgLeKhVaGdSaAaKqPpGlLcQvKvVvVlDvVcLc...
HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK
5SZ2_1_k12
2
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753
Q4L3L8
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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2OK5_1_k12
0
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s618
P32357
[OH0][Branch2][Ring1][O][CH1][NH0][Branch1][C][H][CH1][Branch1][C][CH3][NH0][Branch1][C][H][CH0][=CH0][Ring1][=Branch2][NH0][Branch1][C][H][CH2][NH0][Ring1][=Branch1][CH3][CH2][C@H1][NH0][Branch1][C][CH3][CH1][=CH0][Branch1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][NH0][Ring1][N][H]
CC1NC2=C(NCN2C)C(OC[C@@H]2NC(c3ccccc3)=CN2C)N1
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5SE6_1_k12
1
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19
P80188
[CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH1][=CH1][CH1][=CH0][Ring1][N][OH0][H]
O=C(O)c1cccc(O)c1O
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SDLIPAPPLSKVPLQQNFQDNQFQGKWYVVGLAGNAILREDKDPQKMYATIYELKEDKSYNVTSVLFRKKKCDYAIATFVPGSQPGEFTLGNIKSYPGLTSFLVRVVSTNYNQHAMVFFKKVSQNREYFKITLYGRTKELTSELKENFIRFSKSLGLPENHIVFPVPIDQCIDG
3T1D_2_k12
2
-5.5
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782123
P29473
[CH1][=CH0][CH0][=Branch1][#Branch2][=CH0][Branch1][Ring1][OH0][CH3][CH1][=CH1][Ring1][Branch2][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH1][=CH0][Ring1][=N][CH3]
COc1cccc2c(C)cc(=O)[nH]c12
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AGKKVLIVYAHQEPKSFNGSLKNVAVDELSRQGCTVTVSDLYAMNFEPRATDKDITGTLSNPEVFNYGVETHEAYKQRSLASDITDEQKKVREADLVIFQFPLYWFSVPAILKGWMDRVLCQGFAFDIPGFYDSGLLQGKLALLSVTTGGTAEMYTKTGVNGDSRYFLWPLQHGTLHFCGFKVLAPQISFAPEIASEEERKGMVAAWSQRLQTIWKEEPIPCTAHWHFGQAGKKVLIVYAHQEPKSFNGSLKNVAVDELSRQGCTVTVSDLYAMNFEPRATDKDITGTLSNPEVFNYGVETHEAYKQRSLASDITDEQKK...
3NHY_2_k12
1
-7.3
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8200
Q06006
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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DADKLPHTKVTLVAPPQVHPHEQATKSGPKVVEFTMTIEEKKMVIDDKGTTLQAMTFNGSMPGPTLVVHEGDYVQLTLVNPATNAMPHSVDFHGATGALGGAKLTNVNPGEQATLRFKADRSGTFVYHCAPEGMVPWHVVSGMSGTLMVLPRDGLKDPQGKPLHYDRAYTIGEFDLYIPKGPDGKYKDYATLAESYGDTVQVMRTLTPSHIVFNGKVGALTGANALTAKVGETVLLIHSQANRDTRPHLIGGFGDWVWETGKFANPPQRDLETWFIRGGSAGAALYTFKQPGVYAYLNHNLIEAFELGAAGHIKVEGKWN...
2XX0_1_k12
0
-3.5
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753
Q92Z29
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
DdLdKdLfPaReQdReVfDdLfVdAaPfPqFaVgHgVdHdEdQqAaTdKpQdGaPaKhIaMyEeFeKeLwVeVkQdEwKdKwMdVqIaDeEpKvGrTdTiFdQtAaMiTeFtNpGpSwMfPaGhPtLeMaVeVdHaEaGfDhYkVyEkVyTkLyVhNaPaAlTvNdTqMaPwHwNwIkDaFwHpSqAfTdGdAdLnGnGgGqAnLpTfLtIdNdPhGvEdQiVdViLdRiWgKhArThRfTaGwVkFfVkYmHfCiAaPnGdGdPpMvIgPvWvHnVvVlSsGrMgNmGdAiVyMgVhLhPyRnDrGgLaNdDqGqHpGp...
DLKLPRQRVDLVAPPFVHVHEQATKQGPKIMEFKLVVQEKKMVIDEKGTTFQAMTFNGSMPGPLMVVHEGDYVEVTLVNPATNTMPHNIDFHSATGALGGGALTLINPGEQVVLRWKATRTGVFVYHCAPGGPMIPWHVVSGMNGAVMVLPRDGLNDGHGHSLRYDRIYYIGEQDLYVPRDEKGNFKSYDSPGEAYSDTEEVMRKLTPTHVVFNGKAGALTGKNALNANVGENVLIVHSQANRDSRPHLIGGHGDYVWETGKFSNAPETGLETWFIRGGSAGAALYKFLQPGIYAYVTHNLIEAANLGATAHFKVEGKWN...
6ZAT_2_k12
0
-3.4
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