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
25634231
P39597
[NH0][Branch1][=N][CH0][=Branch1][C][=OH0][CH2][CH0][=CH1][SH0][CH1][=CH1][Ring1][Branch1][C@@H1][Branch1][=Branch1][CH0][=Branch1][C][=OH0][OH1][C@@H1][C@H1][Branch1][Ring2][CH2][Ring1][S][CH2][Ring1][Ring2]
O=C(O)[C@H]1[C@H]2C[C@H]2CN1C(=O)Cc1ccsc1
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7FZN_1_k12
2
-6.9
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753
P74921
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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GLKEQLASMNAIANVKATYSINGETFQIPSSDIMSWLTYNDGKVDLDTEQVRQYVTDLGTKYNTSTNDTKFKSTKRGEVTVPVGTYSWTIQTDSETEALKKAILAGQDFTRSPIVQGGTTADHPLIEDTYIEVDLENQHMWYYKDGKVALETDIVSGKPTTPTPAGVFYVWNKEEDATLKGTNGTPYESPVNYWMPIDWTGVGIHDSDWQPEYGGDLWKTRGSHGCINTPPSVMKELFGMVEKGTPVLVFGSHGLKEQLASMNAIANVKATYSINGETFQIPSSDIMSWLTYNDGKVDLDTEQVRQYVTDLGTKYNTSTN...
6FJ1_2_k12
0
-3.4
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79025
P43379
[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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1DTU_4_k12
0
-2.1
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753
P50583
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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RACGLIIFRRCLIPKVDNNAIEFLLLQASDGIHHWTPPKGHVEPGEDDLETALRETQEEAGIEAGQLTIIEGFKRELNYVARNKPKTVIYWLAEVKDYDVEIRLSHEHQAYRWLGLEEACQLAQFKEMKAALQEGHQFLCSIEA
3U53_1_k12
0
-3.6
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s52
Q816R0
[CH2][Branch1][N][N@@+1][Branch1][C][H][CH2][CH2][OH0][CH2][CH2][Ring1][#Branch1][CH2][S@@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H]
OS(O)(O)CC[NH+]1CCOCC1
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5WH8_3_k12
0
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64960
P01854
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O
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8R49_1_k12
0
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2RI1_2_k12
1
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753
P0A988
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OCC(O)CO
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7AZ8_1_k12
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753
P08997
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3CV1_1_k12
0
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177
O75636
[CH1][=Branch1][C][=OH0][CH3]
CC=O
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6FAW_2_k12
0
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s664
P68873
[NH0][Branch1][P][CH1][Branch1][=Branch2][N+1][Branch1][C][H][Branch1][C][H][H][NH0][Branch1][C][H][H][Branch1][C][H][CH2][CH2][CH2][CH0][=Branch1][C][=OH0][CH0][=Branch1][C][=OH0][OH1]
NC([NH3+])NCCCC(=O)C(=O)O
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SELNIADGHARQALSPGQQKIVNELPVLWAESEQRPVQQIESEAHQAYFTLLGQHGYPAEPGRVLSCYSSSVSMEILARSLSASVDRVALVHPTFDNIADLLRGNGLDLVPVEEDALHGADLSAELLSSVGCVFVTTPNNPTGRVLAEERLRRLAEQCAEHGTVLALDTSFRGFDAAAHYDHYAVLQEAGCRWVVIEDTGKLWPTLDLKAGLLVFSEDIGLPVEKIYSDILLGVSPLILALIREFSRDAADGGLADLHAFILHNRSVVRRALAGVEGVSFPDPESRSSVERVAFAGRTGTEVWEELQRHHVFALPCRQFH...
6C92_1_k12
2
-5.9
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679
P9WNM5
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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7Z2O_2_k12
0
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10192618
Q9X0Z6
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C[C@@]1(C(=O)O)N[C@H](C(=O)O)CS1
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5FEP_2_k12
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753
Q837V6
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3BAA_2_k12
0
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8071
Q5XX01
[CH2][Branch1][Ring1][OH0][CH3][CH2][OH0][CH3]
COCCOC
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6EPA_1_k12
0
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7420
P29466
[CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][=CH1][CH1][=CH1][CH0][Branch1][Ring1][OH0][H][=CH1][Ring1][N]
O=C(O)c1cccc(O)c1
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5HPI_2_k12
1
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177
148259
[CH1][=Branch1][C][=OH0][CH3]
CC=O
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EWEALEKKLAALESKCQALEKKLQALEKKLEALEHG
6EGN_2_k12
0
-1.4
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679
Q9WXZ2
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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3VD9_1_k12
0
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444655
Q57639
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NC(=[NH2+])c1ccccc1
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3TH2_3_k12
2
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64960
P0DTD1
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O
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5H4R_1_k12
2
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75515
A0A3B6UEU3
[CH2][Branch1][#Branch1][CH0][=Branch1][C][=OH0][SH0][CH3][CH2][CH2][CH2][CH3]
CCCCCC(=O)SC
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4RPM_2_k12
0
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753
P68453
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6CJ6_4_k12
0
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174
Q9KB30
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3BBL_1_k12
0
-3
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s685
P13922
[NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH0][Branch1][Ring1][CH2][CH3][=CH0][Branch1][N][CH0][=CH1][CH1][=CH0][Branch1][C][ClH0][CH1][=CH1][Ring1][#Branch1][CH1][Ring2][Ring1][Ring2][NH0][Branch1][C][H][H]
CCC1=C(c2ccc(Cl)cc2)C(N)NC(N)N1
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3QG2_2_k12
1
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174
P04058
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4JXQ_3_k12
0
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753
O26232
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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PDPEFIGFINNVTYPAGREAILACSVRNLGKNKVGWLRASDQTVLALQGRVVTHNARISVMHQDMHTWKLKISKLRESDRGCYMCQINTSPMKKQVGCIDVQVPPDIINEESSADLAVQEGEDATLTCKATGNPQPRVTWRREDGEMILIRKLMKVESYNGSSLRLLRLERRQMGAYLCIASNDVPPAVSKRVSLSVHH
6NRR_1_k12
0
-2.9
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753
P31012
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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SDLLVPKLTASVTDGAVGVTVDAPVSVTAADGVLAAVTMVNDNGRPVAGRLSPDGLRWSTTEQLGYNRRYTLNATALGLGGAATRQLTFQTSSPAHLTMPYVMPGDGEVVGVGEPVAIRFDENIADRGAAEKAIKITTNPPVEGAFYWLNNREVRWRPEHFWKPGTAVDVAVNTYGVDLGEGMFGEDNVQTHFTIGDEVIATADDNTKILTVRVNGEVVKSMPTSMGKDSTPTANGIYIVGSRYKHIIMDSSTYGVPVNSPNGYRTDVDWATQISYSGVFVHSAPWSVGAQGHTNTSHGCLNVSPSNAQWFYDHVKRGDI...
8A1M_3_k12
0
-3.2
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8200
O43924
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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GLKAAQKTLFPLRSIDDVVRLFAAELGREEPDLVLLSLVLGFVEHFLAVNRVGLTYFPVADLSIIAALYARFTAQIRGAVDLSLYPREGGVSSRELVKKVSDVIWNSLSRSYFKDRAHIQSLFSFITGTKLDSSGVAFAVVGACQALGLRDVHLALSEDHAWVVFGPNGEQTAEVTWHGKGNEDRRGQTVNAGVAERSWLYLKGSYMRCDRKMEVAFMVCAINPSIDLHTDSLELLQLQQKLLWLLYDLGHLERYPMALGNLADLEELEPTPGRPDPLTLYHKGIASAKTYYRDEHIYPYMYLAGYHCRNRNVREALQAW...
4OG5_5_k12
0
-3
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s696
P47895
[C@H1][Branch2][Ring1][Ring1][CH2][CH2][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][CH3][CH0][Branch1][Ring1][OH0][CH3][=CH1][Ring1][#Branch2][Branch2][Ring1][Ring1][CH0][=CH1][CH1][=CH1][CH0][Branch1][=Branch2][OH0][CH2][CH0][=Branch1][C][=OH0][OH0][H][=CH1][Ring1][N][OH0][CH0][=Branch1][C][=OH0][C@H1][NH0][Branch2][Ri...
CC[C@@H](C(=O)N1CCCC[C@H]1C(=O)O[C@@H](CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)O)c1)c1ccc(Cl)s1
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8CCE_1_k12
1
-8.1
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753
P11609
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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EVQLLESGGGVVQPGRSLRLSCTASGFTFNNYGMHWVRQTPGKGLEWLAVIWFDENNKYYADSVRGRFTISRDNSKNTLFLQMNSLKTEDTAMYYCARDISLVRDAFIYFDFWGLGTLVTVSSASTKGPSVFPLAPSSKSTSGGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEPKSC
4DGY_1_k12
0
-2.3
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439418
O14965
[CH2][Branch1][P][CH2][C@][Branch1][C][CH3][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][OH0][H][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H]
C[C@@](O)(CCO[P@](=O)(O)OP(=O)(O)O)CC(=O)O
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AMLSGKARAHTNIALIKYWGKANEEYILPMNSSLSLTLDAFYTETTVTFDAHYSEDVFILNGILQNEKQTKKVKEFLNLVRQQADCTWFAKVESQNFVSSASGLAALAGACNVALGLNLSAKDLSRLARRGSGSACRSIFGGFAQWNKGHSDETSFAENIPANNWENELAMLFILINDGEKDVSSRDGMKRTVETSSFYQGWLDNVEKDLSQVHEAIKTKDFPRLGEIIEANGLRMHGTTLGAVPPFTYWSPGSLQAMALVRQARAKGIPCYFTMDAGPNVKVLVEKKNLEALKTFLSEHFSKEQLVPAFAGPGIELFET
6E2T_1_k12
1
-7.1
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753
P0DOX7
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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AAQLTQSPSSLSASVGDRVTITCQSSQSVYNNNDLAWYQQKPGKPPKLLIYTPSSLTSGVPSRFSGSGSGTDFTLTISSLQPEDFATYYCLGGYDDDSDNAFGGGTKVEIKRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNRGEQQLVESGGGVVQPGRSLRLSCAASGFSFSSTYWICWVRQAPGKGLEWIACIYAGSSGNTYYANWAKGRFTISKDSSSTTVFLQMNSLRAEDTAVYFCARAGGA...
8U31_1_k12
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445395
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8QYG_2_k12
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139267729
Q01063
[CH1][=CH0][Branch1][Ring1][OH0][CH3][CH0][Branch1][Ring1][OH0][CH3][=CH1][CH0][=CH0][Ring1][#Branch2][CH2][CH2][NH0][Branch1][Ring1][CH1][=OH0][C@H1][Ring1][Branch2][CH2][CH2][CH2][CH0][=CH1][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][#Branch2][Ring1][=Branch1]
COc1cc2c(cc1OC)[C@H](CCCc1c[nH]c3ccccc13)N(C=O)CC2
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6IMR_2_k12
1
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890
549029
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KINKIVNGTDLTPHYLSEPNKEFKIYRYNNEVYAVRFENDEPMDYVLMWKSHDYKELGKGGTVYEKTEDKAMKVSRGRHPREFYEEINLHIIEQQFFLKYHGIQEHFVLGLWNIKNEENVYFYMPKINAIPINKKIDQPKIEEFVLALKELNDAGYWHPDLANNPYHISPQNLIATEEMVKTIDLDGGFRYDKGRVDELSRKSLVYGKDQWLYVYNFIYPPTIDWRVPIEKWYENNRDESLSDNPHTLLRFYHEGLISLPKKLAHDLHETILEEL
6VVD_1_k12
2
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174
Q5RB23
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5POQ_1_k12
0
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64960
P08709
[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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ANAFLEELRPGSLERECKEEQCSFEEAREIFKDAERTKLFWISYSDGDQCASSPCQNGGSCKDQLQSYICFCLPAFEGRNCETHKDDQLICVNENGGCEQYCSDHTGTKRSCRCHEGYSLLADGVSCTPTVEYPCGKIPILE
2AER_3_k12
0
-3.7
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8117
Q5YTV5
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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FMVSLPRMVYPQPKVLTPCRKDVLVVTPWLAPIVWEGTFNIDILNEQFRLQNTTIGLTVFAIKKYVAFLKLFLETAEKHFMVGHRVHYYVFTDQPAAVPRVTLGTGRQLSVLEVRAMRRMEMISCERRFLSEVDYLVCVDVDMEFRDHVGVEILTPLFGTLHPSFYGSSREAFTYERRPQSQAYIPKDEGDFYYMGGFFGGSVQEVQRLTRACHQAMMVDQANGIEAVWHDESHLNKYLLRHKPTKVLSPEYLWDQQLLGWPAVLRKLRFTAVP
3SX8_1_k12
0
-3.6
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174
P84330
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7W69_1_k12
0
-2.6
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90655273
Q6P9V9
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176
P03369
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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1F7A_1_k12
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8117
P97438
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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NINFNTKHLRKGDPLPPFNGKLRVYNMRYCPYAQRTILALNAKQIDYEVVNIDLIDKPEWLTTKSAFAKVPAIEIAEDVTIYESLVTVEYLDEVYPKRPLLPQDPLKKALDKIIVEASAPIQSLFIKILKFSDTVNEEHVAAYHKALDFIQEQLKNRGTVFLDGSEPGYADYMIWPWFERLRAFAHDERVRLEPSKYSLLLEYIDNMLKDSAVSQYLIPLEILAKFHEAYTKKERPNYELLN
3WD6_3_k12
0
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174
P00396
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6ANK_1_k12
0
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s633
Q9UGN5
[NH0][Branch2][Ring1][C][CH0][=Branch1][C][=OH0][CH2][CH0][=CH1][CH1][=CH1][CH0][Branch1][Ring1][OH0][CH3][=CH1][Ring1][Branch2][Branch1][C][H][CH1][NH0][Branch1][C][H][OH0][CH1][=CH1][Ring1][=Branch1]
COc1cccc(CC(=O)NC2C=CON2)c1
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5QH4_2_k12
2
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P56262
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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3F67_3_k12
0
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753
P80644
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4PTY_1_k12
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174
Q03181
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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6MH1_2_k12
0
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10024720
Q7A0M7
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1JII_1_k12
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176
P44407
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5EUM_2_k12
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63062
O88427
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6SXC_2_k12
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753
Q9NTG7
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7SNU_2_k12
0
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44241499
P00742
[CH1][=CH0][Branch1][#Branch2][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH1][=CH1][CH0][Branch2][Ring1][Ring2][OH0][C@@H1][Branch1][#Branch2][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH0][=Branch1][C][=OH0][OH0][H][=CH1][Ring2][Ring1][#Branch2]
O=C(O)[C@H](Cc1ccccc1)Oc1ccc(Cc2ccccc2)cc1
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3HOD_1_k12
1
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445184
P29274
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OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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7SHY_4_k12
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439709
P04150
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OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O
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1N3Q_3_k12
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11492761
Q8CM25
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COc1ccc(N2Cc3ccc(O)cc3OC2=O)cc1
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5HVT_2_k12
1
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s339
P40732
[NH0][Branch1][C][H][CH1][Branch1][C][CH3][CH0][=Branch1][C][=OH0][CH1][Branch1][C][CH3][CH0][Branch1][N][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][=CH1][Ring1][P]
CC1NC=C(COP(=O)(O)O)C(C)C1=O
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TFDEVILPVYAPADFIPVKGKGSRVWDQQGKEYIDFAGGIAVTALGHCHPALVEALKSQGETLWHTSNVFTNEPALRLGRKLIDATFAERVLFMNSGTEANETAFKLARHYACVRHSPFKTKIIAFHNAFHGRSLFTVSVGGQPKYSDGFGPKPADIIHVPFNDLHAVKAVMDDHTCAVVVEPIQGEGGVQAATPEFLKGLRDLCDEHQALLVFDEVQCGMGRTGDLFAYMHYGVTPDILTSAKALGGGFPVSAMLTTQEIASAFGSTYGGNPLACAVAGAAFDIINTPEVLQGIHTKRQQFVQHLQAIDEQFDIFSDIR...
2PB0_1_k12
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753
Q91YT7
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7Z8W_1_k12
0
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174
P40332
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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2P2S_1_k12
0
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753
Q5R6U3
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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GIGTGFPFDPHYVEVLGERMHYVDVGPRDGTPVLFLHGNPTSSYVWRNIIPHVAPTHRCIAPDLIGMGKSDKPDLGYFFDDHVRFMDAFIEALGLEEVVLVIHDWGSALGFHWAKRNPERVKGIAFMEFIRPIPTWDEWPEFARETFQAFRTTDVGRKLIIDQNVFIEGTLPMGVVRPLTEVEMDHYREPFLNPVDREPLWRFPNELPIAGEPANIVALVEEYMDWLHQSPVPKLLFWGTPGVLIPPAEAARLAKSLPNCKAVDIGPGLNLLQEDNPDLIGSEIARWLSTLEI
8B6R_1_k12
0
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185698
P03369
[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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2VLC_3_k12
0
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10267
P14618
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1T5A_1_k12
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64960
690290
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8CGT_1_k12
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s144
P10584
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OS(O)(O)CC[NH+]1CCOCC1
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6B4G_1_k12
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231
O16025
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CCCCCC=CCC=CCC=CCC=CCCCC(=O)O
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4QWT_3_k12
1
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s886
Q01651
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CCC1NOC(C(=O)NCc2ccc(F)cc2)N1
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5QOQ_2_k12
1
-7.8
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s723
P13835
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CC1NC=C(COP(=O)(O)O)C(CN[C@@H]2C[C@H](N)[C@@H](O)[C@H](O)[C@H]2O)C1=O
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5W71_1_k12
1
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4CO2_2_k12
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447912
O75469
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2O9I_1_k12
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264
P0DTC2
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3I3F_2_k12
0
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444205
P11609
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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6OJP_3_k12
0
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174
Q460N5
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6IMT_1_k12
0
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6604030
P0AEX9
[CH1][=CH1][CH1][=CH0][CH0][=Branch1][Ring2][=CH1][Ring1][=Branch1][NH0][Branch1][N][CH2][CH2][C@H1][CH2][CH2][CH2][CH2][NH0][Ring1][=Branch1][CH3][CH0][=CH0][Branch1][O][CH1][=CH1][CH0][Branch1][Ring1][SH0][CH3][=CH1][Ring1][Branch2][SH0][Ring2][Ring1][=Branch1]
CSc1ccc2c(c1)N(CC[C@H]1CCCCN1C)c1ccccc1S2
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PLESQYQVGPLLGSGGFGSVYSGIRVSDNLPVAIKHVEKDRISDWGELPNGTRVPMEVVLLKKVSSGFSGVIRLLDWFERPDSFVLILERPEPVQDLFDFITERGALQEELARSFFWQVLEAVRHCHNCGVLHRDIKDENILIDLNRGELKLIDFGSGALLKDTVYTDFDGTRVYSPPEWIRYHRYHGRSAAVWSLGILLYDMVCGDIPFEHDEEIIRGQVFFRQRVSSECQHLIRWCLALRPSDRPTFEEIQNHPWMQDVLLPQETAEIHLH
4IAA_1_k12
1
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176
Q5R5H1
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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2ILZ_1_k12
0
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90655273
P0DTU4
[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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MAPNIRKSHPLLKMINNSLIDLPAPSNISAWWNFGSLLAVCLMTQILTGLLLAMHYTADTSLAFSSVAHTCRNVQYGWLIRNLHANGASFFFICIFLHIGRGLYYGSYLYKETWNTGVILLLTLMATAFVGYVLPWGQMSFWGATVITNLFSAIPYIGHTLVEWAWGGFSVDNPTLTRFFALHFLLPFAIAGITIIHLTFLHESGSNNPLGISSDSDKIPFHPYYSFKDILGLTLMLTPFLTLALFSPNLLGDPENFTPANPLVTPPHIKPEWYFLFAYAILRSIPNKLGGVLALAASVLILFLIPFLHKSKQRTMTFRP...
4U3F_7_k12
0
-2.8
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5280863
O05496
[CH1][=CH0][Branch1][Ring1][OH0][H][CH0][=CH0][Branch1][#Branch1][CH1][=CH0][Ring1][Branch2][OH0][H][OH0][CH0][Branch1][=N][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ring1][Branch2][=CH0][Branch1][Ring1][OH0][H][CH0][Ring2][Ring1][Ring2][=OH0]
O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12
KdSaLfKeIeLeFeTeAeLaFlGaPpGlHgLvNqAlCvLlGlIlGvSlLvLnRvKvRvGpHyQaIyYaFyAeHyFdPpRvHcRcAvTvIcEvKvHsGpFhLhFyIhSyLlLqDvYqAfEdPpEvFqPgIqVdDrMcLlPvDvIlGqIvIlAlKvFvAlFqEvRlMlHlKaLdTdPlLlErLsFlRvHvAcSqGlKaHdTqFpAlGvMcVlNvGsScKlGgEsNlYsAsMvMlKvIvVcKvEvYvKvPgDlVeCyLeAyDeYyLpFfNdMaPqWnMcFpTvVhDdChPhVyIaPyVeKySlVfNqPqIcEvLqYfNpGdPq...
KSLKILFTALFGPGHLNACLGIGSLLRKRGHQIYFAHFPRHRATIEKHGFLFISLLDYAEPEFPIVDMLPDIGIIAKFAFERMHKLTPLELFRHASGKHTFAGMVNGSKGENYAMMKIVKEYKPDVCLADYLFNMPWMFTVDCPVIPVKSVNPIELYNGPPALTGCSIHDPPSVREEIEQLARKSELELESELEKLFAHFNVPLVSYNYAQQLGIYIYPGPLDYKELGSPKENWVRLDSSIRSTEISNFELPEKLKDKPGKLIYVSMGSLASAVTELLTMILTPLANSPHRFIVSTGPNGDSIKLYDNMWGDKFINQVAL...
8SFT_2_k12
1
-7.3
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s662
P9WGR1
[C@@H1][Branch1][=Branch1][C@H1][Branch1][C][CH3][CH3][Branch2][Ring1][=C][CH2][NH0][CH2][C@H1][Branch1][C][CH3][C@][Branch1][C][CH3][Branch1][=N][CH0][=CH1][CH0][Branch1][Ring1][OH0][H][=CH1][CH1][=CH1][Ring1][Branch2][CH2][CH2][Ring1][S][NH0][Branch2][Ring1][N][CH0][=Branch1][C][=OH0][C@@H1][NH0][Branch1][C][H][CH2][...
CC(C)[C@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1
VdIpIvTvAvVvYlSvVvVlFlVvVlGlLqVvGlNlSvLvVlMlFvVlIcIvRpYdTpKvMnKlTfAlTlNsIvYlIsFnNqLlAsLvAlDlAnLlVlTsTvTcMsPvFqQvSvTvVcYvLvMvNvSfWrPpFdGaDlVqLvClKlIqVnLqSlIsDpYlYlNnMlFqTlSnIlFqTsLlTlMvMsSlVvDlRlYlIcAvVqCvHpPvVvKvAcLvDpFcRtTdPsLvKnAsKvIvIvNsIvCvIsWsLvLvSsScSvVvGrIvSlAsIsVvLqGwGhTwKdVqRdEdDvVpDrVgIiEdCtSdLgQdFdPpDpDpDpYp...
VIITAVYSVVFVVGLVGNSLVMFVIIRYTKMKTATNIYIFNLALADALVTTTMPFQSTVYLMNSWPFGDVLCKIVLSIDYYNMFTSIFTLTMMSVDRYIAVCHPVKALDFRTPLKAKIINICIWLLSSSVGISAIVLGGTKVREDVDVIECSLQFPDDDYSWWDLFMKICVFIFAFVIPVLIIIVCYTLMILRLKSVRLLSGSREKDRNLRRITRLVLVVVAVFVVCWTPIHIFILVEALGAALSSYYFCIALGYTNSSLNPILYAFLDENFKRCFRDFCFPL
6VI4_1_k12
1
-11.3
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s146
Q9I3D1
[C@H1][Branch2][Ring2][Branch1][NH0][CH1][Branch1][N][CH0][=CH1][CH1][=CH0][Branch1][C][ClH0][CH1][=CH1][Ring1][#Branch1][NH0][Branch1][C][H][CH0][=CH1][CH0][Branch1][C][FH0][=CH0][Branch1][C][FH0][CH1][=CH0][Ring2][Ring1][Ring1][Ring1][Branch2][Branch2][Ring1][O][CH0][Branch2][Ring1][=Branch1][NH0][Branch1][C][H][CH0]...
Cc1cc(C(=O)O)ccc1NC(=O)[C@@H](C1CCCCC1)N1c2cc(F)c(F)cc2NC1c1ccc(Cl)cc1
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MELTPDQQTLLHFIMDSYNKQRMPQEITNKILKEAFSAEENFLILTEMATNHVQVLVEFTKKLPGFQTLDHEDQIALLKGSAVEAMFLRSAEIFNKKLPSGHSDLLEARIRNSGISDEYITPMFSFYKSIGELKMTQEEYALLTAIVILSPDRQYIKDREAVEKLQEPLLDVLQKLCKIHQPENPQHFACLLGRLTELRTFNHHHAEMLMSWRVNDHKFTPLLCEIWDVQ
3OLF_1_k12
1
-13.3
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753
A0QI26
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3S82_1_k12
0
-3.8
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s723
P07339
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3DLA_1_k12
1
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64960
P10538
[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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1BYC_1_k12
2
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174
P29990
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6FTR_1_k12
0
-2.5
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753
Q9Y233
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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GLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEEQGLMQFT...
5SJF_2_k12
0
-3.4
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174
P0A2K1
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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8DW7_1_k12
0
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s678
P26140
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NC1=C2NCN([C@@H]3O[C@@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]3O)C2NCN1
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6BML_2_k12
2
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753
Q9BRQ3
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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2WZ7_1_k12
0
-3.5
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s442
P01857
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6CYV_1_k12
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s96
P34897
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C[C@H](O)[C@H](O)C1=CNC2=C(N1)C(=O)NC(N)N2
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3E6L_3_k12
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444885
Q8P8J2
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4FVV_1_k12
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985
P45862
[CH2][Branch1][N][CH2][CH2][CH2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCCCCCC(=O)O
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5GIY_1_k12
1
-7.7
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s633
P50281
[CH2][Branch2][Ring2][=N][CH0][=CH0][Branch1][=Branch2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH0][Branch1][C][CH3][=CH0][Branch2][Ring1][Ring2][CH2][CH0][=CH0][Branch1][C][CH3][C@H1][Branch1][Ring1][CH1][=CH2][CH0][=Branch1][C][=OH0][NH0][Ring1][=Branch2][H][NH0][Ring2][Ring1][#Branch1][H][CH0][=CH0][Branch1][=Bra...
C=C[C@@H]1C(=O)NC(Cc2[nH]c(Cc3[nH]c(CC4NC(=O)[C@H](C)[C@H]4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)=C1C
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VAGHASGCEEIHLAGSIQPHGALLVVSEHDHRVIQASANAAEFLNLGSVLGVPLAEIDGDLLIKILPHLDPTAEGMPVAVRCRIGNPSTEYCGLMHRPPEGGLIIELERAGPSIDLSGTLAPALERIRTAGSLRALCDDTVLLFQQCTGYDRVMVYRFDEQGHGLVFSECHVPGLESYFGNRYPSSTVPQMARQLYVRQRVRVLVDVTYQPVPLEPRLSPLTGRDLDMSGCFLRSMSPCHLQFLKDMGVRATLAVSLVVGGKLWGLVVCHHYLPRFIRFELRAICKRLAERIATRITALES
5VIV_2_k12
1
-11.8
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54294271
P43220
[CH2][Branch2][Ring1][C][CH2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][CH2][C@H1][Branch1][Ring1][OH0][H][CH2][OH0][H][CH2][CH2][CH2][CH1][=CH1][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCC=CCCCCCCCC(=O)OC[C@H](O)CO
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SPEEQLLFLYIIYTVGYALSFSALVIASAILLGFRHLHCTRNYIHLNLFASFILRALCVFFKDAALKWGLLSYQDSLACRLVFLLMQYCVAANYYWLLVEGVYLYTLLAFSEQWIFRLYVAIGWGVPLLFVVPWGIVKYLYEDEGCWTRNSNMNYWLIIRLPILFACIVNFLIFVRVICIVVSKLKANLMCKTDIAFRLAKSTLTLIPLLCTHEVIFAFVMRFIKLFTELSFTSFQGLMVAILYCFVNNEVQLEFRKSWERWRLNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKAIGRNTNGV...
6KJV_2_k12
2
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445184
P02699
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s355
P08684
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4W57_2_k12
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5288834
Q9QZ85
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1TQ2_2_k12
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176
P58154
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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8SBV_1_k12
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s610
P51449
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6TLQ_1_k12
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