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
454
P00698
[CH2][Branch1][Branch1][CH2][CH2][CH1][=OH0][CH2][CH2][CH2][CH3]
CCCCCCCC=O
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AEIYNKDGNKLDLYGKVDGLHYFSDDDSQDGDQTYMRLGFKGETQVNDQLTGYGQWEYQIQGNSGENENNSWTRVAFAGLKFGDAGSFDYGRNYGVVYDVTSWTDVLPEFGGDTYGSDNFMQQRGNGFATYRNSDFFGLVDGLNFAVQYQGKNGSASGEDQTNNGRTELRQNGDGVGGSITYNLGEGFGIGTAVSSSKRTSSQNDLTYGNGDRAETYTGGLKYDANNIYLAAQYTQTYNATRVGNLGWANKAQNFEVVAQYQFDFGLRPSVAYLQSKGKDLENGYGDQDLLKYVDVGATYYFNKNMSTYVDYKINLLDDK...
5FVN_2_k12
0
-3.5
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8117
Q9BPX1
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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4XX6_1_k12
0
-2.3
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s1088
P84751
[C@H1][Branch1][O][CH2][OH0][P@@][Branch1][C][OH1][=Branch1][C][=OH0][OH1][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][#Branch1][OH0][CH0][=Branch1][C][=OH0][CH3][C@H1][Branch1][#Branch2][NH0][Branch1][=Branch1][CH0][=Branch1][C][=OH0][CH3][H][CH2][OH0][Ring2][Ring1][#Branch1]
CC(=O)N[C@@H]1CO[C@@H](COP(=O)(O)O)[C@@H](O)[C@@H]1OC(C)=O
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QVQLQQPGSELVRPGASVKLSCKASGYTFTNYWMHWVKQRPGQGLEWIGNIYPGSGTTNYNEKFKRKATLTVDTSSNTAYMELSSLTSEDSAVYFCTVVRMDYWGQGTSVTVSSAKTTAPSVYPLAPVCGGSSVTLGCLVKGYFPEPVTLTWNSGSLSSGVHTFPAVLQSDLYTLSSSVTVTSSTWPSQSITCNVAHPASSTKVDKKIEPRGDVVMTQTPLSLPVSLGDQASISCRSSQSLIYSNGNTYLHWYLQKPGQSPKLLIYKVSNRFSGVPDRFSGSGSGTDFTLKISRVEAEDLGVYFCSQNTHIPYTFGGGTK...
6Y54_4_k12
2
-6
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445395
P41407
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2Z9B_2_k12
1
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5880
P84751
[CH2][CH2][C@@H1][Branch1][Ring1][OH0][H][CH2][C@H1][CH2][CH2][C@@H1][C@@H1][Branch1][#Branch1][C@@][Ring1][N][Ring1][=Branch1][CH3][CH2][CH2][C@@][Branch1][C][CH3][C@H1][Ring1][=Branch2][CH2][CH2][CH0][Ring1][=Branch1][=OH0]
C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
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1DBJ_1_k12
1
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s171
Q9M8Y0
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NC1=C2NCN([C@@H]3O[C@@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]3O)C2NCN1
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9FCQ_3_k12
1
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s225
P9WFX1
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5DK4_2_k12
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447053
P04191
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C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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6EP4_3_k12
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P0AEQ3
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4H5G_4_k12
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753
O08967
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
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4KAX_1_k12
0
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s171
P11086
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3KPW_2_k12
1
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78225628
P36222
[CH2][Branch1][=N][NH0][Branch1][C][H][C@@H1][CH2][CH2][CH2][CH2][CH2][Ring1][=Branch1][CH2][S@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H]
OS(O)(O)CCNC1CCCCC1
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MAVQIGFLLFPEVQQLDLTGPHDVLASLPDVQVHLIWKEPGPVVASSGLVLQATTSFADCPPLDVICIPGGTGVGALMEDPQALAFIRQQAARARYVTSVSTGSLVLGAAGLLQGKRATTHWAYHELLAPLGAIPVHERVVRDGNLLTGGGITAGIDFALTLAAELFDAATAQRVQLQLEYAPAPPFNAGSPDTAPASVVQQARQRAADSLHKRREITLRAAARLAASHMAVQIGFLLFPEVQQLDLTGPHDVLASLPDVQVHLIWKEPGPVVASSGLVLQATTSFADCPPLDVICIPGGTGVGALMEDPQALAFIRQQA...
3NOQ_1_k12
2
-6.1
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8117
P06715
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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DDVTCSASEPIVRIVGRNGMTVDVRDDDFQDGNQIQLWPSKSNNDPNQLWTIKKDGTIRSNGSCLTTYGYTAGVYVMIFDCNTAVREATIWQIWGNGTIINPRSNLVLAASSGIKGTTLTVQTLDYTLGQGWLAGNDTAPREVTIYGFRDLCMESAGGSVQVETCTAGQENQRWALYGDGSIRPKQNQSQCLTNGRDSVSTVINIVSCSAGSSGQRWVFTNAGAILNLKNGLAMDVAQANPALARIIIYPATGNPNQMWLPVP
4EB2_1_k12
0
-2.8
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s639
P01857
[CH2][Branch1][=N][CH1][=CH1][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][CH1][=OH0][NH1][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=N+1][Branch1][C][H][H]
NC(=[NH2+])NCC=CC(N)C=O
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FVNQHLCGSHLVEALYLVCGERGFFYTPKAFVNQHLCGSHLVEALYLVCGERGFFYTPKAFVNQHLCGSHLVEALYLVCGERGFFYTPKA
7INS_1_k12
0
-4.5
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89781510
Q8CM25
[C@H1][Branch1][Branch2][C@H1][Branch1][Ring1][OH0][H][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OC[C@H](O)C(O)O
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MPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVAVNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI
3AYC_3_k12
0
-3.7
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s517
B0TZW0
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8UIQ_2_k12
1
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s489
P22832
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CC(=O)N[C@H]1CO[C@H](C(O)O)[C@@H](O)[C@@H]1O
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1GAI_3_k12
0
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311
Q8Y8D7
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444205
P03472
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IRDFNNLTKGLCTINSWHIYGKDNAVRIGEDSDVLVTREPYVSCDPDECRFYALSQGTTIRGKHSNGTIHDRSQYRALISWPLSSPPTVYNSRVECIGWSSTSCHDGKTRMSICISGPNNNASAVIWYNRRPVTEINTWARNILRTQESECVCHNGVCPVVFTDGSATGPAETRIYYFKEGKILKWEPLAGTAKHIEECSCYGERAEITCTCRDNWQGSNRPVIRIDPVAMTHTSQYICSPVLTDNPRPNDPTVGKCNDPYPGNNNNGVKGFSYLDGVNTWLGRTISIASRSGYEMLKVPNALTDDKSKPTQGQTIVLNT...
4DGR_3_k12
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121225592
Q50LF0
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C=CCCCCCCCC(=O)OC[C@@H](O)CO
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6PS7_2_k12
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8064
P77989
[CH2][Branch1][Ring2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCCCO
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3EYC_1_k12
0
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s638
P14489
[CH0][=CH0][Branch1][=C][CH1][=CH0][CH0][=Branch1][Ring2][=CH1][Ring1][=Branch1][OH0][CH2][OH0][Ring1][=Branch1][NH0][Branch1][C][H][CH1][Branch2][Ring1][=Branch2][SH0][CH2][CH1][CH0][Branch1][C][CH3][=CH0][Branch1][C][CH3][CH0][Branch1][Ring1][OH0][CH3][=CH0][Branch1][C][CH3][NH0][Ring1][O][H][NH0][Ring2][Ring1][O][H]
COC1=C(C)NC(CSC2Nc3cc4c(cc3N2)OCO4)C(C)=C1C
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5SH4_1_k12
1
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985
O28597
[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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3GMO_4_k12
1
-7.1
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s709
Q9Y2J2
[CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][CH0][=CH0][Branch1][#Branch2][NH0][Branch1][C][H][CH2][NH0][Ring1][=Branch1][H][NH0][Branch1][O][CH2][CH2][CH2][C@H1][CH2][CH2][OH0][CH2][Ring1][Branch1][CH2][NH0][Ring2][Ring1][=Branch1][H]
NC1NCN(CCC[C@H]2CCOC2)C2=C1NCN2
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5RVG_1_k12
0
-3.9
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s675
P40709
[CH2][C@@H1][Branch2][Ring1][O][OH0][CH0][=CH0][Branch1][C][CH3][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][CH3][CH1][=CH0][Ring1][Branch2][NH0][Ring1][=C][H][CH2][NH0][C@@H1][Ring2][Ring1][Branch1][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][C@@][Branch2][Ring1][=Branch2][CH0][Branch2][Ring1][Ring2...
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HMASMKKKGSVVIVGRINLSGDTAYAQQTRGEEGCQETSQTGRDKNQVEGEVQIVSTATQTFLATSINGVLWTVYHGAGTRTIASPKGPVTQMYTNVDKDLVGWQAPQGSRSLTPCTCGSSDLYLVTRHADVIPVRRRGDSRGSLLSPRPISYLKGSSGGPLLCPAGHAVGIFRAAVSTRGVAKAVDFIPVESLETTMR
6DIS_1_k12
1
-11.3
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3776
P11387
[CH3][C@H1][Branch1][C][CH3][OH0][H]
CC(C)O
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4PKK_1_k12
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90655273
P25043
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4Y7W_2_k12
0
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6503
P29274
[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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4YEJ_6_k12
0
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679
Q2KXM7
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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6Z57_2_k12
0
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174
Q9Y697
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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A2RJT9
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3D8T_1_k12
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174
P05024
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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122707105
Q9H2K2
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5KPN_1_k12
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s195
Q5L9Q6
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3WBF_3_k12
1
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753
O14757
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5FQA_1_k12
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8117
O22476
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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8PF3_3_k12
0
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174
P03372
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5PPM_1_k12
0
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5288834
O27481
[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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2EJ0_1_k12
0
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3WQ6_1_k12
1
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Q9C029
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6UMA_2_k12
0
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5281
P30274
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6JY6_1_k12
0
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1520351
O57978
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O=c1[nH]c(=O)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)cc1F
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4PB2_1_k12
1
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8117
I6Y9J2
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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DLLVPKLTASVTDGAVGVTVDAPVSVTAADGVLAAVTMVNDNGRPVAGRLSPDGLRWSTTEQLGYNRRYTLNATALGLGGAATRQLTFQTSSPAHLTMPYVMPGDGEVVGVGEPVAIRFDENIADRGAAEKAIKITTNPPVEGAFYWLNNREVRWRPEHFWKPGTAVDVAVNTYGVDLGEGMFGEDNVQTHFTIGDEVIATADDNTKILTVRVNGEVVKSMPTSMGKDSTPTANGIYIVGSRYKHIIMDSSTYGVPVNSPNGYRTDVDWATQISYSGVFVHSAPWSVGAQGHTNTSHGCLNVSPSNAQWFYDHVKRGDIV...
5DCC_1_k12
0
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445395
O43314
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Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c1[nH]c(=O)[nH]c(=O)c1N2
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3N14_1_k12
1
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[CH0][Branch1][#Branch1][CH2][NH0][Branch1][C][H][H][=CH1][CH1][=CH1][CH1][=CH1][Ring1][#Branch2]
NCc1ccccc1
IdVaGqGfYaTfCpGdAqNlTpVqPqYqQwVkSfLkNdSqGpYhHgFfCeGiGwSgLaIaNfSqQwWkVtVkSfAfAqHvCpYdKdSpGrIiQwViRwLgGrEdDfNqIpNvVdVdEpGdNrEiQdFiIfStAfSpKdSkIaVqHpPpSpYqNdSpNvTlLrNdNsDgImMmLmItKtLtKpSdAgAhSdLdNdSsRsVhAdShIfSaLaPdTpSdCaAdSdAfGfTfQwCwLkIqSkGfWqGaNaThKdSlSpGdTgSdYtPdDrVgLmKtCiLhKtAkPgIwLhSdDpSvSlCqKcSvAlYpPpGpQrIdTdSpNqMk...
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN
1N6X_1_k12
0
-4.7
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0...
753
P32340
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
SdGwAfGaPpTlSwFdKkTdMpKlVdIdDqPdSdDlKaPfNeVeLeIeLeGdSaGeWlGqArIlSlFlLlKlHqIfDqTcKvKrYyNvVySeIyIeSePlRdSqYwFyLfFpTqPlLcLlPlSlAdPlVfGfTlVfDdErKvSlIgIiEdPgIvVvNvFsAqLvKvKhKnGhNmVyTtYyYgEnAwEhAfTqSaIqNdPqDpRqNqTwVtTdItKdShLpSrAtAdEtIhKhYgDpYfLyIeSyAdVhGaAfEdPfNdTpFvGpIaPaGpVcTvDvYaGaHaFeLrKdEdIpPvNsSsLlEvIqRlRlTqFlAvAvNlLl...
SGAGPTSFKTMKVIDPSDKPNVLILGSGWGAISFLKHIDTKKYNVSIISPRSYFLFTPLLPSAPVGTVDEKSIIEPIVNFALKKKGNVTYYEAEATSINPDRNTVTIKSLSAAEIKYDYLISAVGAEPNTFGIPGVTDYGHFLKEIPNSLEIRRTFAANLEKANLLPKGDPERRRLLSIVVVGGGPTGVEAAGELQDYVHQDLRKFLPALAEEVQIHLVEALPIVLNMFEKKLSSYAQSHLENTSIKVHLRTAVAKVEEKQLLAKTKHEDGKITEETIPYGTLIWATGNKARPVITDLFKKIPEQNSSKRGLAVNDFLQV...
5YJW_2_k12
0
-4.1
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753
P0A2K1
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
GdApNaKdTaVfVeVeTeTeIaLpEdSpPpYaVwMhMqKpKpNpHcEpMpLpEdGwNlEvRrYiEdGhYlClVsDvLvAvAvElIlAcKvHlClGvFhKhYyKtLyTdIyVfGpDlGrKaYqGwAdRqDdApDpTpKrIaWiNgGdMpVlGnEcLqVqYvGvKvAgDfIkAyIrAyPqLrTwIdTdYpVvRsEcEvVwIwDpFfSaKpPfFlMfSkLkGfIwSfIkMkIaKfKpGpTqPpIdEfSdAlEqDrLvSlKvQdTdEqIaAaYeGdTeLeDpSrGgSdTvKlEvFcFlRvRpSdKpIpAvVsFsDvKsMnWnTv...
GANKTVVVTTILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFKYKLTIVGDGKYGARDADTKIWNGMVGELVYGKADIAIAPLTITYVREEVIDFSKPFMSLGISIMIKKGTPIESAEDLSKQTEIAYGTLDSGSTKEFFRRSKIAVFDKMWTYMRSAEPSVFVRTTAEGVARVRKSKGKYAYLLESTMNEYIEQRKPCDTMKVGGNLDSKGYGIATPKGSSLGNAVNLAVLKLSEQGLLDKLKNKWWYDKGECG
4N07_2_k12
0
-3.8
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0...
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8117
P07395
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
MdKkFfSwEpLvWlLlRvEvWwVpNpPdApIdDdSdDvAvLlAqNvQlIlTcMlAlGvLwEhVwDpGdVkEdPfVqAwGaSdFkHdGqVkVwVkGkEfVfVaEdCwAdQaHdPpNqAdDhKqLkRiVwTtKwViNgVqGpGdDpRgLtLfDiIaViCfGrAqPpNpCdRdQhGlLfRiVfAiVwArTfIqGqAmVaLwPhGpDrFrKhIdKhAwAdKdLdRsGhEhPtShEgGtMyLtCaScFrSvErLrGrInSdDpDdHpSnGgIgIdEgLaPdAsDpAgPdIgGnTgDdIvRcEvYvLvKvLsDrDiNiTmIiEhIt...
MKFSELWLREWVNPAIDSDALANQITMAGLEVDGVEPVAGSFHGVVVGEVVECAQHPNADKLRVTKVNVGGDRLLDIVCGAPNCRQGLRVAVATIGAVLPGDFKIKAAKLRGEPSEGMLCSFSELGISDDHSGIIELPADAPIGTDIREYLKLDDNTIEISVTPNRADCLGIIGVARDVAVLNQLPLVQPEIVPVGATIDDTLPITVEAPEACPRYLGRVVKGINVKAPTPLWMKEKLRRCGIRSIDAVVDVTNYVLLELGQPMHAFDKDRIEGGIVVRMAKEGETLVLLDGTEAKLNADTLVIADHNKALAMGGIFGGE...
6OZ5_3_k12
0
-3.3
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753
Q3Z464
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
PdSdWlPvQvIqLlGvRcLlTvDvNlRhDaLdAdRqGpQpAlAlWvAvMlDlQcIlMlTvGvNnAdRdPlAvQsIlAlAsFnAqVvAsMcTqMvKsApPpTaAlDrEsVlGlEsLnAlGvVsMqLlSvHqAwHdPaLaPpApDpTlVqPdDqDlAeVeDeVeVeGeTlGaGfVlNaTqVlNlLqSsTlMlAlAqIlVlVlAlAlAlGvVhPqVyVeKaHeGaNeRpApApSwSlLlSdGhGnAvDlTlLlEvAlLlGlVfRdIaDdLdGdPrDpLlVqAsRvSlLcAvEqVlGsIyGgFyChFyAcPcRrFgHrPvSsYc...
PSWPQILGRLTDNRDLARGQAAWAMDQIMTGNARPAQIAAFAVAMTMKAPTADEVGELAGVMLSHAHPLPADTVPDDAVDVVGTGGVNTVNLSTMAAIVVAAAGVPVVKHGNRAASSLSGGADTLEALGVRIDLGPDLVARSLAEVGIGFCFAPRFHPSYRHAAAVAREIGVPTVFNLLGPLTNPARPRAGLIGCAFADLAEVMAGVFAARRSSVLVVHGDDGLDELTTTTTSTIWRVAAGSVDKLTFDPAGFGFARAQLDQLAGGDAQANAAAVRAVLGGARGPVRDAVVLNAAGAIVAHAGLSSRAEWLPAWEEGLRR...
4X5D_2_k12
0
-2.8
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1072048
Q8VDS3
[CH0][=Branch1][C][=OH0][Branch2][Ring1][=N][NH0][CH2][CH2][NH0][Branch2][Ring1][C][CH0][=Branch1][C][=OH0][CH2][OH0][CH0][=CH1][CH1][=CH1][CH0][Branch1][C][CH3][=CH1][Ring1][#Branch1][CH2][CH2][Ring1][P][CH0][=CH0][Branch1][Ring1][OH0][CH3][CH0][Branch1][Ring1][OH0][CH3][=CH1][CH1][=CH1][Ring1][#Branch2]
COc1cccc(C(=O)N2CCN(C(=O)COc3cccc(C)c3)CC2)c1OC
HdMpGdEpQdVdFwAdVfEdSaIwRaKdKwRdVdRdKpGnKfViEwYtLfVtKdWiKdGpWdPdPpKvYvStTdWtEgPtEvEvHpIdLpDdPcRvLrVvMvAvYnEvEvKvEvEvRdDdRdAdHdMpGpEpQdVdFkAdVfEpSaIfRaKdKwRdVaRdKpGrKfViEwYtLfVtKdWiKpGpWdPdPsKvYpStTdWiEdPtEpEvHpIdLpDdPcRvLrVvMvAvYvEvEpKd
HMGEQVFAVESIRKKRVRKGKVEYLVKWKGWPPKYSTWEPEEHILDPRLVMAYEEKEERDRAHMGEQVFAVESIRKKRVRKGKVEYLVKWKGWPPKYSTWEPEEHILDPRLVMAYEEK
4X3T_1_k12
1
-8.6
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
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174
P9WFX1
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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5EEI_2_k12
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444205
P04224
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4P2Q_1_k12
0
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22386297
P97438
[OH0][Branch1][=Branch1][CH2][CH2][CH2][OH0][H][PH0][Branch1][Ring1][OH0][H][OH0][H]
OCCCOP(O)O
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1NNJ_1_k12
0
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753
Q8DIQ1
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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8IR8_1_k12
0
-3.6
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878
P0ABQ6
[CH3][SH0][H]
CS
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1RX6_3_k12
0
-1
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8172
Q8C9A2
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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RPPEETLSLWKGEQARLKARVVDRDTEAWQRDPSFSGLQKVGGVDVSFVKDSVRACASLVVLSYPELKVVYEDSRMVGLKAPYVSGFLAFREVPFLVELVQRLQEKEPDLMPQVVLVDGNGVLHQRGFGVACHLGVLTELPCIGVAKKLLQVDGLENNALHKEKIVLLQAGGDTFPLIGSSGTVLGMALRSHDHSTKPLYVSVGHRISLEVAVRLTHHCCRFRIPEPIRQADIRSREYIRRTLG
6OZP_1_k12
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5288834
P47811
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311
Q88FY2
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s623
P33981
[C@@H1][Branch1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][SH0][CH0][Branch1][#Branch1][CH2][NH0][Branch1][C][CH3][H][=CH0][Branch1][C][CH3][NH0][Ring1][S][H]
CNCC1=C(C)N[C@H](c2ccccc2)S1
SdPlGqIeWkQeLwDeCwTdHdLdEpGnKwViIkLiVwAiVaHrVvAvSlGrYqIiEdAmEfVtIdPpAdElTaGlQqErTvAlYvFvLvLlKvLvAlGvRpWgPvVhKaTeVyHeTyDpNpGdSdNsFcTpGdApTsVnRvAvAsCcDvWvAsGnIhKyQyEpEdScMvNsKvEqLlKvKvIqIlGvQvVcRvDvQpAdEvHdLsKrTvAsVsQvMvAsVsFvIcHqNqHcKpRdGvYhSgAsGvErRvIsVvDvIvIvAvTvDdSdPlGqIeWkQeLwDeCwTdHdLdEpGnKwViIkLiVwAiVaHrVvAvSlGrYq...
SPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAGRWPVKTVHTDNGSNFTGATVRAACDWAGIKQEESMNKELKKIIGQVRDQAEHLKTAVQMAVFIHNHKRGYSAGERIVDIIATDSPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAGRWPVKTVHTDNGSNFTGATVRAACDWAGIKQESMNKELKKIIGQVRDQAEHLKTAVQMAVFIHNHKRGYSAGERIVDIIATD
3VQ5_1_k12
2
-6.6
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2244
P80025
[CH1][=CH1][CH1][=CH1][CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][=CH0][Ring1][#Branch2][OH0][CH0][=Branch1][C][=OH0][CH3]
CC(=O)Oc1ccccc1C(=O)O
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SWEVGCGAPVPLVKCDENSPYRTITGDCNNRRSPALGAANRALARWLPAEYEDGLALPFGWTQRKTRNGFRVPLAREVSNKIVGYLDEEGVLDQNRSLLFMQWGQIVDHDLDFAPETELGSNEHSKTQCEEYCIQGDNCFPIMFPKNDPKLKTQGKCMPFFRAGFVCPTPPYQSLAREQINAVTSFLDASLVYGSEPSLASRLRNLSSPLGLMAVNQEAWDHGLAYLPFNNKKPSPCEFINTTARVPCFLAGDFRASEQILLATAHTLLLREHNRLARELKKLNPHWNGEKLYQEARKILGAFIQIITFRDYLPIVLGSE...
3GCL_3_k12
2
-6
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s780
P21549
[NH0][Branch1][C][H][CH0][Branch2][Ring2][C][CH2][NH0][Branch1][C][H][CH2][CH0][=CH1][CH0][=CH0][Branch1][Branch1][CH1][=CH1][Ring1][=Branch1][CH1][=CH1][NH0][Ring1][#Branch1][CH2][CH0][=CH1][NH0][Branch1][C][CH3][CH2][NH0][Ring1][=Branch1][H][=CH0][Branch2][Ring1][Branch2][C@H1][NH0][Branch1][C][H][CH0][=Branch1][C][=...
CN1C=C(Cn2ccc3ccc(CNCc4[nH]c5ccccc5c4[C@H]4NC(=O)c5ccc(O)cc54)cc32)NC1
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GMTEYKLVVVGADGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAGSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKSDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQGVDDAFYTLVREIRKHK
6ZL5_1_k12
1
-8.6
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A2RJT9
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1JUB_1_k12
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s525
P03366
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH1][=CH1][OH0][CH3]
COC=COCCO
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6H27_1_k12
0
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6420200
Q91WR5
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CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
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1MSA_1_k12
0
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174
P0ABQ6
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5PZ6_2_k12
0
-2.1
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7991
P0DTC2
[OH0][=CH0][Branch1][Ring1][OH0][H][CH2][CH2][CH2][CH3]
CCCCC(=O)O
GdMaPdTdPkTdFaLdVdCqPqDfVaVdKdFdEpNvVaGgQaIwAiVdVdNpGqMkViYfLgGtGkSfVwGlIaDgKnSvGrTdLrHdKdGaLlEvEsQrTlRvQsTrFvDvNnIvRqKsCrLqEvYvAvNqSfGgLqDlYfIwVaSeLkNeIkFeLfSeTpSpLdSdDpSvEsEvAvRvFsNvEvLvYvRcEvVsFvCvVdPpAvTrRhPhChRyCdCyVdRyAdQhLdQpEpGpLtLgVmEmVmVhNgVtVmAgAgQhKdTdPwTdFaLdVdCqPqDfVaVdKdFdEpNvVaGgQaIwAtVdVdNpGqMkViYfLgGa...
GMPTPTFLVCPDVVKFENVGQIAVVNGMVYLGGSVGIDKSGTLHKGLEEQTRQTFDNIRKCLEYANSGLDYIVSLNIFLSTSLSDSEEARFNELYREVFCVPATRPCRCCVRAQLQEGLLVEVVNVVAAQKTPTFLVCPDVVKFENVGQIAVVNGMVYLGGSVGIDKSGTLHKGLEEQTRQTFDNIRKCLEYANSGLDYIVSLNIFLSTSLSDSEEARFNELYREVFCVPATRPCRCCVRAQLQEGLLVEVVNVVAAQK
3I3F_1_k12
0
-4.3
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8172
Q834R3
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
EdLdDdLdPdEpRaNaLdDdRfRvEvLqRqDvLvVqNlEvLvAlAvHvPcEvRqWpAvEvHpVdMdFdPpEpEdGdGaRwHdYwAaSwLsHdRaDdAqYwVkDtVkWiLkLtCwWdRaAqEfDhDkTpGaWkHkDfHlDaIqSkSkGkAkVkRaVwVqAaGwAkLkKwEkCwNaPdRdIpGvGrEpHiLdEiTdViVdShEhGpEdSmFgSiFgGgPrDvHgIiHiRmLiThGrAtVdHgGgStVmSmImAmAmYiStPrPdLsWqRwLmGwQhYwSdIaDdDpSvGrVdMiRdRtVdSiVdSgYd
ELDLPERNLDRRELRDLVNELAAHPERWAEHVMFPEEGGRHYASLHRDAYVDVWLLCWRAEDDTGWHDHDISSGAVRVVAGALKECNPRIGGEHLETVVSEGESFSFGPDHIHRLTGAVHGSVSIAAYSPPLWRLGQYSIDDSGVMRRVSVSY
8QFQ_3_k12
0
-3.2
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s145
Q8ZKF6
[CH2][CH2][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH0][=CH0][Branch1][Ring2][CH2][Ring1][=Branch2][NH0][Branch1][C][H][CH1][Branch1][#Branch2][NH0][Branch1][=Branch1][CH0][Branch1][C][CH3][=OH0][H][SH0][Ring1][N]
CC(=O)NC1NC2=C(S1)C(=O)NCCC2
EdDdWwDdLfVpQaTfLqGaEdGdAdYaGfEgVkQtLwAiVaNdRpVpTvErEdAiVwAmVdKgIdVhDpNlIpKvKvEqIqCvIvNlKvMvLdNdHdEpNqVaVwKhFcYdGvHdLnFtLtEhYdCaSpGqGaEfLqFlDvRvIqEdPaDqIaGaMdPdElPvDvAlQlRqFqFlHvQsLvMlAvGvVvVvYvLcHvGvIqGqIkTfHqRqDaIdKdPrEnNqLwLgLaDhEpRvDrNrLtKhIgShDdFsGsLvAmTdVgFqRdYdNpNnRdEgRdLwLdNqKdMqCdGyTaLfPlYqVfAaPpEcLsLpKpRpRrEt...
EDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDNIKKEICINKMLNHENVVKFYGHLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQLMAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNKPL
2WMQ_1_k12
2
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5288834
Q9L2J6
[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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7E30_1_k12
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174
P10844
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6QL0_1_k12
0
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s668
P07941
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5XPN_2_k12
1
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s725
P0C605
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NC1=C2NCN([C@@H]3O[C@@H]4CO[P@@](=O)(O)O[C@H]4[C@H]3O)C2NCN1
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3OGJ_1_k12
1
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s848
O81395
[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][CH2][CH2][Ring1][=Branch2][CH2][C@@H1][Ring2][Ring1][Branch1][OH0][H]
O=C1CCN([C@H]2C[C@H](O)[C@H](COP(=O)(O)O)O2)C(=O)N1
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EKNVSIVVAASVLSSGIGINGQLPWSISEDLKFFSKITNNKCDSNKKNALIMGRKTWDSIGRRPLKNRIIVVISSSLPQDEADPNVVVFRNLEDSIENLMNDDSIENIFVCGGESIYRDALKDNFVDRIYLTRVALEDIEFDTYFPEIPETFLPVYMSQTFCTKNISYDFMIFEKQEKQLKSIDDTVDLLGEIAGIRKMGNRHKFPKEEIYNTPSIRFGREHYEFQYLDLLSRVLENGAYRENRTGISTYSIFGQMMRFDMRESFPLLTTKKVAIRSIFEELIWFIKGDTNGNHLIEKKVYIWSGNGSKEYLERIGLGHR...
3HJ3_4_k12
1
-8.4
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s763
O95786
[NH0][Branch1][S][CH2][CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][CH3][NH0][Ring1][#Branch1][H][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH1][Branch2][Ring1][O][NH0][Branch1][C][H][CH0][=CH0][Branch1][C][ClH0][CH1][=CH0][CH0][=Branch1][#Branch2][=CH1][NH0][Branch1][C][CH3][NH0][Ring1][=Branch1][H][CH2][Ring1][N]...
CN1C=C2CC(NC3NC(=O)N(CC4NCN(C)N4)C(=O)N3Cc3cc(F)c(F)cc3F)=C(Cl)C=C2N1
SdGaFdRdKqMdAaFdPdScGvKlVqElGlCfMkVkQwVkTaCaGdThTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVrIlCdTdSpEvDcMqLaNpPhNpYsEvDvLsLpIvRpKdSdNqHvNrFmLwViQgAnGpNpVdQtLwRrVfIdGdHwSdMdQqNaCgVmLiKiLtRgVtDpTgAtNrPpKsThPwKaYeKaFfVdRaIdQdPaGlQaTkFwSkVwLqAfCaYaNnGrSgPtSdGdViYgQmCwAgMqRfPpNlFrTwIiKaGdSdFhLdNpGrSrCfGqStVwGtFwNhIdDdYpDrCyVtShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLRVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCS
8INY_1_k12
1
-10
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s764
P12821
[C@@H1][Branch2][Ring1][=C][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][OH0][C@@H1][Branch2][Ring1][=C][NH0][CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C][...
NC1=C2NCN([C@@H]3O[C@@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)C2NCN1
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SVYTTFMKSHRCYDLIPTSSKLVVFDTSLQVKKAFFALVTNGVRAAPLWDSKKQSFVGMLTITDFINILHRYYKSALVQIYELEEHKIETWREVYLQDSFKPLVCISPNASLFDAVSSLIRNKIHRLPVIDPESGNTLYILTHKRILKFLKLFITEFPKPEFMSKSLEELQIGTYANIAMVRTTTPVYVALGIFVQHRVSALPVVDEKGRVVDIYSKFDVINLAANLDVSVTKALQHRGVLKCYLHETLEAIINRLVEAEVHRLVVVDEHDVVKGIVSLSDILQALVLT
4EAG_1_k12
1
-8.6
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8785
P00720
[CH1][=CH1][CH1][=CH0][Branch1][Branch2][CH2][OH0][CH0][Branch1][C][CH3][=OH0][CH1][=CH1][Ring1][O]
CC(=O)OCc1ccccc1
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MNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKAIGRNCNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRCAAINMVFQMGETGVAGFTNSLRMLQQKRWDEAAVNLAKSRWYNQTPNRAKRVITTFRTGTWDAYK
7L3J_2_k12
2
-6.6
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155570085
Q8WWQ0
[CH0][Branch1][=C][NH0][Branch1][C][H][CH2][C@@][Branch1][C][FH0][Branch1][C][FH0][FH0][=Branch1][C][=OH0][NH0][CH2][CH2][NH0][Branch1][#C][CH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH0][Branch1][C][ClH0][OH0][Ring1][=Branch1][CH2][CH2][Ring1][=C]
O=C(NCC(F)(F)F)N1CCN(C(=O)c2ccc(Cl)o2)CC1
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YDIQAWKKQCEELLNLIFQCEDSEPFRQPVDLLEYPDYRDIIDTPMDFATVRETLEAGNYESPMELCKDVRLIFSNSKAYTPSKRSRIYSMSLRLSAFFEEHISSVLSDYKSALRFHKR
5S9A_1_k12
1
-8.1
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753
Q5RB23
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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FHKIRNEDLIFNESLGQGTFTKIFKGVRREVGDYGQLHETEVLLKVLDKAHRNYSESFFEAASMMSKLSHKHLVLNYGVCVCGDENILVQEFVKFGSLDTYLKKNKNCINILWKLEVAKQLAAAMHFLEENTLIHGNVCAKNILLIREEDRKTGNPPFIKLSDPGISITVLPKDILQERIPWVPPECIENPKNLNLATDKWSFGTTLWEICSGGDKPLSALDSQRKLQFYEDRHQLPAPKAAELANLINNCMDYEPDHRPSFRAIIRDLNSL
5UT0_4_k12
0
-3.6
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s1017
P28248
[C@@H1][Branch2][Ring1][Branch1][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][C@H1][Branch1][Ring2][CH2][OH0][H][OH0][H][Branch2][Ring1][=Branch1][CH2][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2...
CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@](=O)(O)OC[C@@H](O)CO)OC(=O)CCCCC
SdApNpLvWvEvRvFvCqNcWvVqTlSpTlDdNdRpLdYnVnGhWpFlGnVvIqMlIvPvTlLvLvAqAqTvIvClFfVvIvAlFqIaAdAaPfPfVaDqIlDeGaIdRqEpPgVhSaGaShLdLvYvGpNdNdIqIqTrGhAfVqVaPwSfSyNvAvIcGfLpHpFdYdPaIcWvEnAdApShLvDvErWcLrYrNrGrGvPsYlQvLsInIpFvHsFvLlLsGsAlSvCsYvMlGvRvQqWaEsLsScYvRsLvGvMhRdPgWpIpCsVvAlYvSvAlPvLsAlSqAqFcAlVqFqLpIlYlPrIvGlQlGrSgFrSs...
SANLWERFCNWVTSTDNRLYVGWFGVIMIPTLLAATICFVIAFIAAPPVDIDGIREPVSGSLLYGNNIITGAVVPSSNAIGLHFYPIWEAASLDEWLYNGGPYQLIIFHFLLGASCYMGRQWELSYRLGMRPWICVAYSAPLASAFAVFLIYPIGQGSFSDGMPLGISGTFNFMIVFQAEHNILMHPFHQLGVAGVFGGALFCAMHGSLVTSSLIRETTETESANYGYKFGQEEETYNIVAAHGYFGRLIFQYASFNNSRSLHFFLAAWPVVGVWFTALGISTMAFNLNGFNFNHSVIDAKGNVINTWADIINRANLGME...
2AXT_8_k12
1
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P82993
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P09147
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s710
Q9F7P4
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7VGV_3_k12
1
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444205
P0DTC1
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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3R5O_1_k12
0
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447053
P12823
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C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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