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
177
Q13627
[CH1][=Branch1][C][=OH0][CH3]
CC=O
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TFVALYDYESRTEDDLSFKKGERLQIVNNTEGDWWLAHSLTTGRTGYIPSNYVAPSD
4HVU_1_k12
0
-1.7
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12000813
P16083
[C@@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH2][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][#Branch2][NH0][Branch1][=Branch1][CH0][=Branch1][C][=OH0][CH3][H][C@H1][Branch1][=C][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][CH2][OH0][H][OH0][Ring2][Ring1][#Branch2]
CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@H](C(=O)O)C[C@@H]1O
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SLNNLQNIIYNPVIPFVGTIPDQLDPGTLIVIRGHVPSDADRFQVDLQNGSSVKPRADVAFHFNPRFKRAGCIVCNTLINEKWGREEITYDTPFKREKSFEIVIMVLKDKFQVAVNGKHTLLYGHRIGPEKIDTLGIYGKVNIHSIGFSFS
3AP7_2_k12
0
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284
P16094
[CH1][=Branch1][C][=OH0][OH0][H]
O=CO
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8HOI_2_k12
0
-2.2
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s1078
Q183R7
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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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4OTV_1_k12
2
-5
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s1102
P04062
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NC1NC[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)N12
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2WCG_2_k12
1
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8117
P00749
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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4LHS_1_k12
0
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79025
Q29092
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OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
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1RIT_1_k12
2
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174
P20261
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6NU7_1_k12
0
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s397
P04850
[CH0][=CH0][Branch2][Ring2][#Branch1][NH0][Branch1][C][H][CH1][Branch1][Ring2][CH2][CH2][CH3][NH0][Ring1][=Branch2][CH2][CH0][=CH1][CH1][=CH0][Branch1][#C][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH1][=CH1][Ring1][S][CH0][Branch1][C][CH3][=CH1][CH0][Branch2][Ring1][C][CH1][NH0]...
CCCC1Nc2c(C)cc(C3Nc4ccccc4N3C)cc2N1Cc1ccc(-c2ccccc2C(=O)O)cc1
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ESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLMMGEDKIQSKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLHPLLQEIYKDLY
3VN2_1_k12
1
-12.6
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70683627
P03372
[CH2][C@@][Branch2][Ring1][Branch1][CH2][C@H1][C@][Branch1][C][CH3][Branch1][Ring2][CH2][Ring1][#Branch1][C@@H1][Branch1][Ring1][OH0][H][CH2][CH2][Ring1][=Branch2][CH0][=CH0][Branch1][Branch1][CH2][CH2][Ring1][#C][CH1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ring1][#Branch2]
C[C@]12CC[C@@]3(CCc4cc(O)ccc43)C[C@@H]1CC[C@@H]2O
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5TN6_1_k12
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s74
P01857
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5VQB_1_k12
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10665
O60885
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O=C1c2ccccc2C(=O)N1O
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7EJH_2_k12
2
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444205
O24313
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90655273
P05656
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OS(O)(O)CCN1CCOCC1
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5X6S_1_k12
0
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753
524136
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6F7X_3_k12
0
-3.6
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s533
Q3T114
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CC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@H](CCc1ccccc1)CCS(=O)(=O)c1ccccc1
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1NPZ_1_k12
1
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6JKE_1_k12
0
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764856
P48825
[NH0][Branch1][=Branch1][C@H1][Branch1][C][CH3][CH3][CH2][CH2][NH0][Branch1][N][CH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH1][SH0][Ring1][Branch1][CH2][CH2][Ring1][S]
CC(C)N1CCN(C(=O)c2cccs2)CC1
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9F4H_1_k12
2
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79025
P39434
[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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5CGT_1_k12
0
-4
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8117
P00918
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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8K2I_2_k12
0
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s714
O95831
[ClH0][CH0][=CH1][CH0][=CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][CH1][=CH1][NH0][Branch1][C][H][CH1][Ring1][#Branch2][CH1][=CH1][Ring1][=C]
NC1=C2C=C(Cl)C=CC2NC=C1
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APSHVPFLLIGGGTAAFAAARSIRARDPGARVLIVSEDPELPYMRPPLSKELWFSDDPNVTKTLRFKQKERSIYFQPPSFYVSAQDLPHIENGGVAVLTGKKVVQLDVRDNMVKLNDGSQITYEKCLIATGGTPRSLSAIDRAGAEVKSRTTLFRKIGDFRSLEKISREVKSITIIGGGFLGSELACALGRKARALGTEVIQLFPEKGNMGKILPEYLSNWTMEKVRREGVKVMPNAIVQSVGVSSGKLLIKLKDGRKVETDHIVAAVGLEPNVELAKTGGLEIDSDFGGFRVNAELQARSNIWVAGDAACFYDIKLGRR...
8D3G_1_k12
2
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12398
P00748
[CH2][Branch1][=Branch2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCCCCCCC
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KPTVKEIKSLQNFNRIAGVFHLLQMLAVLALANDFALPMTGTYLNGPPGTTFSAPVVILETPVGLAVALFLGLSALFHFIVSSGNFFKRYSASLMKNQNIFRWVEYSLSSSVMIVLIAQICGIADIVALLAIFGVNASMILFGWLQEKYTQPKDGDLLPFWFGCIAGIVPWIGLLIYVIAPGSTSDVAVPGFVYGIIISLFLFFNSFALVQYLQYKGKGKWSNYLRGERAYIVLSLVAKSALAWQIFSGTLIPALE
6SU3_2_k12
0
-3.8
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174
Q3YX77
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6LB4_1_k12
0
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439575
O75460
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CCC[C@@H](N)C(=O)O
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5ZEF_3_k12
0
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8117
O34737
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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3QBM_1_k12
0
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440873
P9WNY5
[C@@H1][Branch1][C][CH3][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH2][OH0][H]
C[C@@H](CO)C(=O)O
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TTIAFLGLGNMGAPMSANLVGAGHVVRGFDPAPTAASGAAAHGVAVFRSAPEAVAEADVVITMLPTGEVVRRCYTDVLAAARPATLFIDSSTISVTDAREVHALAESHGMLQLDAPVSGGVKGAAAATLAFMVGGDESTLRRARPVLEPMAGKIIHCGAAGAGQAAKVCNNMVLAVQQIAIAEAFVLAEKLGLSAQSLFDVITGATGNCWAVHTNCPVPGPVPTSPANNDFKPGFSTALMNKDLGLAMDAVAATGATAPLGSHAADIYAKFAADHADLDFSAVIHTLRAMTTIAFLGLGNMGAPMSANLVGAGHVVRGFD...
5Y8M_1_k12
0
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440987
Q8CDM1
[CH3][CH0][=CH1][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][NH0][Branch1][C][H][CH0][Ring1][O][=OH0]
Cc1cc2ccccc2[nH]c1=O
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5A5O_1_k12
2
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4369116
P29473
[NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH0][=CH0][Ring1][N][NH0][Branch1][C][H][CH2][C@H1][Branch1][N][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][C][CH3][OH0][H][NH0][Ring1][=C][H]
C[C@H](O)[C@H](O)[C@H]1CNC2=C(N1)C(=O)NC(N)N2
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GPKFPRVKNWELGSITYDTLCAQSQQDGPCTPRRCLGSLVLPPAEQLLSQARDFINQYYSSIKRSGSQAHEERLQEVEAEVASTGTYHLRESELVFGAKQAWRNAPRCVGRIQWGKLQVFDARDCSSAQEMFTYICNHIKYATNRGNLRSAITVFPQRAPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQHGWTPGNGRFDVLPLLLQAPDEAPELFVLPPELVLEVPLEHPTLEWFAALGLRWYALPAVSNMLLEIGGLEFSAAPFSGWYMSTEIGTRNLCDPHRYNILEDVAVCMDLDTRTTSSLWKD...
3PNH_5_k12
1
-7.5
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s1005
P15559
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OC[C@H](O)[C@@H](O)C(O)O
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753
P01764
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7OBF_1_k12
0
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447315
O08586
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O=C(O)[C@@H](O)[C@@H](O)C(=O)O
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5BZZ_1_k12
2
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753
B9W5G6
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OCC(O)CO
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ADVAGAVIDGAGLGFDVLKTVLEALGNVKRKIAVGIDNESGKTWTAMNTYFRSGTSDIVLPHKVAHGKALLYNGQKNRGPVATGVVGVIAYSMSDGNTLAVLFSVPYDYNWYSNWWNVRVYKGQKRADQRMYEELYYHRSPFRGDNGWHSRGLGYGLKSRGFMNSSGHAILEIHVTKA
4TSN_3_k12
0
-3.2
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166606355
P15121
[NH0][Branch2][Ring1][=C][CH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH0][Branch1][P][CH0][=CH1][CH1][=CH1][CH0][Branch1][#Branch1][CH2][NH0][Branch1][C][H][H][=CH1][Ring1][#Branch2][OH0][Ring1][#C][Branch1][C][H][C@@H1][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Bran...
C[C@@H]1O[C@H](NC(=O)c2ccc(-c3cccc(CN)c3)o2)[C@@H](O)[C@H](O)[C@@H]1O
PdLkLwSkAwSkIdVqSwAaPpVkVdTaSaEqTdYwVdDfIgPpGgLfYkLfDfVcAvKvAvGvIhRqDwGfKkLkQkVkIkLwNwVqPaTfPkYwAwTaGdNqNaFfPwGkIkYkFkAfIkAaTfNvQvGgVgVpAdDiGdCmFdTtYdSpSdKrVgPdEpSdTtGgRtMdPiFdTmLdViAdTmIdDtVsGnSvGpVgTgFmViKtGmQiWmKhSiVdRhGrSiAiMiHiIrDrSgYmAiSmLmSmAiIdWgGdThApAd
PLLSASIVSAPVVTSETYVDIPGLYLDVAKAGIRDGKLQVILNVPTPYATGNNFPGIYFAIATNQGVVADGCFTYSSKVPESTGRMPFTLVATIDVGSGVTFVKGQWKSVRGSAMHIDSYASLSAIWGTAA
8BRO_1_k12
2
-5.4
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753
Q9Y697
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
HdMdEdRdPvEqSlEvLlIvRvQvSlWlRvVlVcSvRvSdPqLlEvHlGlTvVqLlFvAvRlLlFcAvLvEvPvSvLcLqPvLqFaQdGvGsGdQpFdSdSdPcEvDcSvLvSvShPdEhFdLsDvHvIsRvKvVvMvLvVvIvDvAvAlVsTvNqVlEvDhLcSvSvLcElEvYvLlTlSvLvGlRlKvHcRvAvVvGpVdRdLlSvSsFlSvTsVsGlEvSsLvLlYvMsLsEcKvSsLqGpPpDsFcTdPpAsTnRnTvAsWsScRvLsYsGvAvVsVsQvAsMnScRnGnWvDvGd
HMERPESELIRQSWRVVSRSPLEHGTVLFARLFALEPSLLPLFQGGGQFSSPEDSLSSPEFLDHIRKVMLVIDAAVTNVEDLSSLEEYLTSLGRKHRAVGVRLSSFSTVGESLLYMLEKSLGPDFTPATRTAWSRLYGAVVQAMSRGWDG
6H6J_2_k12
0
-2.5
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s238
P14804
[C@@H1][Branch1][N][CH2][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][H][H][=CH0][Ring1][O][NH0][Branch1][C][H][CH2][Ring1][#C][C@H1][Branch1][Ring1][OH0][H][C@@H1][Ring2][Ring1][=N][O...
NC1=C2NCN([C@@H]3O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)C2NCN1
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6503
P16083
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5288834
P18031
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7ULJ_2_k12
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Q92Z29
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753
Q8IBS5
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3KHE_1_k12
0
-3.4
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s518
O08691
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COC(=O)[C@]1(C)CCC(=O)[C@@H](C(=O)Nc2cccc(C(=O)Nc3ccc(N[C@H]4NCC=C(C5=CNCC=C5)N4)c(C)c3)c2)C1
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8PTA_1_k12
1
-10.4
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s589
P20509
[C@@H1][Branch2][Ring1][P][NH0][CH0][=Branch1][C][=OH0][CH2][C@H1][Branch2][Ring1][Ring1][NH0][Branch1][#C][CH0][=Branch1][C][=OH0][OH0][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][H][CH2][Ring2][Ring1][C][Branch1][#Branch1][CH2][C@@H1][Branch1][C][CH3][CH3][CH0][Branch2][Ring2][#Branch1][NH0][Branch1][C][H]...
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8DZB_2_k12
1
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8761
Q9I685
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O=C(O)CN(CCO)CCO
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6X5G_1_k12
0
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174
Q3YV10
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3R83_1_k12
0
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445395
P0A1F6
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8E5I_1_k12
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8761
O24243
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O=C(O)CN(CCO)CCO
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7CGS_4_k12
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8172
692084
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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6WHZ_1_k12
0
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753
Q8CHP8
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
AdRaCaVaRaLcSaAlEvRnAlKlLvLlLlAvEfVaDqTeLeLeFeNeCcDdGlVfLqWcRfGdElTgAgVdPpGqAnPlEvTlLlRvAlLsRvAvRvGnKrRhLyGaFyIeTyNlNaSqSqKdTaRlTvArYvAlEvKsLcRvRvLvGnFnGdGaPdVdGdPpEcAsGsLvErVyFfGyTlAlYlClSvAlLvYvLcRcQvRlLcApGpVpPdDqPaKeAaYeVeLlGdShPpAsLsAqAvEsLnEvAvVsGpVyThSyVpGdVqGdPaDdVdLdHdGdDdGdPdSvDvWlLvApVdPdLdEdPdDdVhRqAeVyVeVq...
ARCVRLSAERAKLLLAEVDTLLFNCDGVLWRGETAVPGAPETLRALRARGKRLGFITNNSSKTRTAYAEKLRRLGFGGPVGPEAGLEVFGTAYCSALYLRQRLAGVPDPKAYVLGSPALAAELEAVGVTSVGVGPDVLHGDGPSDWLAVPLEPDVRAVVVGFDPHFSYMKLTKAVRYLQQPDCLLVGTNMDNRLPLENGRFIAGTGCLVRAVEMAAQRQADIIGKPSRFIFDCVSQEYGINPERTVMVGDRLDTDILLGSTCSLKTILTLTGVSSLEDVKSNQESDSMFKKKMVPDFYVDSIADLLPALQGARCVRLSAE...
7POE_2_k12
0
-3
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s49
P40288
[CH3][CH0][=CH1][NH0][Branch1][C][H][C@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][SH0][Ring1][=Branch2]
CC1=CN[C@H](N)S1
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LVHVASVEKGRSYEDFQKVYNAIALKLREDDEYDNYIGYGPVLVRLAWHISGTWDKHDNTGGSYGGTYRFKKEFNDPSNAGLQNGFKFLEPIHKEFPWISSGDLFSLGGVTAVQEMQGPKIPWRCGRVDTPEDTTPDNGRLPDADKDAGYVRTFFQRLNMNDREVVALMGAHALGKTHLKNSGYEGGGANNVFTNEFYLNLLNEDWKLEKNDANNEQWDSKSGYMMLPTDYSLIQDPKYLSIVKEYANDQDKFFKDFSKAFEKLLENGITFPKDAPSPFIFKTLEEQGL
4JM5_2_k12
0
-4.4
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174
Q5TCQ9
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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GAMATLYKKAGLLVTIPLIKGPKGFGFAIADSPTGQKVKMILDSQWCQGLQKGDIIKEIYHQNVQNLTHLQVVEVLKQFPVGADVPLLILRGGPPGQITKV
3SOE_1_k12
0
-1.9
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473
P56545
[CH0][=Branch1][C][=OH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][SH0][CH3]
CSCCC(=O)C(=O)O
RdPaLeVeAeLeLeDqGdRdDdCcTpVlElMcPvIlLpKvDvLpAyTdVyAyFyCqDnAhQqSeTlQvEsIdHdElKvVcLqNeEgAhVqGeAyMeMyYeHqTsIyTaLaTdRlEvDsLlEvKsFrKnArLhRaVeIyVeRyIlGaSqGaYdDqNrVyDpIlKlAsAcGqEvLvGnIhAfVyCfNyIdPnSpAlAqVlElElTlAlDvSvTqIvCvHlIvLqNcLqYqRqRvNpTvWvLvYvQvAcLvRvEvGpTdRdVqQdSdVpEvQsIvRcEvVsArSpGnAnAdRqIaRaGpEfTeLeGeLeIeGdFcGdRrTnGn...
RPLVALLDGRDCTVEMPILKDLATVAFCDAQSTQEIHEKVLNEAVGAMMYHTITLTREDLEKFKALRVIVRIGSGYDNVDIKAAGELGIAVCNIPSAAVEETADSTICHILNLYRRNTWLYQALREGTRVQSVEQIREVASGAARIRGETLGLIGFGRTGQAVAVRAKAFGFSVIFYDPYLQDGIERSLGVQRVYTLQDLLYQSDCVSLHCNLNEHNHHLINDFTIKQMRQGAFLVNAARGGLVDEKALAQALKEGRIRGAALDVHESEPFSFAQGPLKDAPNLICTPHTAWYSEQASLEMREAAATEIRRAITGRIPES...
4LCJ_2_k12
0
-4.9
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s2
P02766
[NH0][Branch1][=C][CH2][CH2][S@@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H][CH2][CH2][NH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][Ring2][Ring1][Ring1]
OCCN1CCN(CCS(O)(O)O)CC1
DdIcScKvLlIaSpRqGvTlFvDcQqMqLqKvHcRlNlDpGpAqCqPpAcKrGpFqYqThYpDvAlFlIvAvAlAvKvAvFpPpGlFqGlTvTfGaDdDsAlTlRsKlRlEsIvAlAlFlLqGlQqTlSqHlEvTrTfGpGaWdAqSpAdPvDvGgPrYlSnWrGgYnCsFyLfRfEdKpNpPdSpSaSlYqCeSdPdSdPpTqYqPhCqAaApGpKhQrYfYaGfRgGaPsIlQgLgSgWhNsYvNlYlGrQvClGcKvAvIvGvVhDnLcLsNhNvPvDcLcVlArTvDpPnVnIsSvFsKnTsAsLvWcFqWqMcTd...
DISKLISRGTFDQMLKHRNDGACPAKGFYTYDAFIAAAKAFPGFGTTGDDATRKREIAAFLGQTSHETTGGWASAPDGPYSWGYCFLREKNPSSSYCSPSPTYPCAAGKQYYGRGPIQLSWNYNYGQCGKAIGVDLLNNPDLVATDPVISFKTALWFWMTPQSPKPSCHNVITGIWKPSAADQSAGRVAGYGATTNIINGGLECGQGWKAQVEDRIGFYKRYCDIFKVGYGNNLDCYNQRPFGDISKLISRGTFDQMLKHRNDGACPAKGFYTYDAFIAAAKAFPGFGTTGDDATRKREIAAFLGQTSHETTGGWASAPD...
7V91_1_k12
2
-6.2
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s874
P21359
[C@H1][Branch2][Ring1][Ring2][CH2][OH0][CH0][=Branch1][C][=OH0][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][CH1][=CH1][NH0][Branch1][C][H][H][OH0][H][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2...
CCCCCC=CCCCCCCCCCC(=O)O[C@@H](COC(=O)CCC=CCCCCCCCCC)CO[P@](=O)(O)OC=CN
KdEvElFlKvAvLvKvTvLlScIqFkYdQwAfGfTaSkKpAvGgNaPtIeFmYeYhVeAqRvRsFaKfTpGpQpIdNdGlDvLsLvIvYvHvVvLcLvTrLcKvPvYpYlAvKaPaYhEeIyVeVyDeLcTvHqThGaPpSrNrRdFqKdTpDvFsLvSlKvWvFvVpVpFdPdGvFsAsYvDvNrVhSqAaVyYeIyYhNqCaNaSdWrVvRqEvYvTcKvYvHvEvRpLsLcTlGvLvKaGvSdKpRrLyVhFyIdDqCdPpGvKcLvAcEvHiIhEpHpEvQrQdKdLdPpAvAvTvLvAqLvEvEpDdLkKdVkFd...
KEEFKALKTLSIFYQAGTSKAGNPIFYYVARRFKTGQINGDLLIYHVLLTLKPYYAKPYEIVVDLTHTGPSNRFKTDFLSKWFVVFPGFAYDNVSAVYIYNCNSWVREYTKYHERLLTGLKGSKRLVFIDCPGKLAEHIEHEQQKLPAATLALEEDLKVFHNALKLAHKDTKVSIKVGSTAVQVTSAERTVLGQSVFLNDIYYASEIEEICLVDENQFTLTIANQGTPLTFMHQECEAIVQSIIHIRTRWELSQPD
3PG7_1_k12
1
-7.2
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753
P0A2K1
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6HER_1_k12
0
-2.8
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s731
P00734
[CH0][=Branch1][C][=OH0][Branch2][Ring2][Ring1][NH0][Branch1][C][H][C@@H1][Branch2][Ring1][Branch1][CH2][CH2][CH2][NH0][Branch1][=C][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=N+1][Branch1][C][H][H][H][C@@H1][Branch1][C][CH3][OH0][H][C@@H1][CH2][CH2][CH2][NH0][Ring1][Branch1][CH0][=Branch1][C][=OH0][C@H1][Branch1]...
C[C@@H](O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccccc1
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5DO4_2_k12
1
-9.2
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11332
P0DTC1
[ClH0][CH0][=CH1][CH1][=CH1][CH0][Branch1][C][ClH0][=CH0][Ring1][#Branch1][OH0][CH2][CH0][=Branch1][C][=OH0][OH0][H]
O=C(O)COc1c(Cl)cccc1Cl
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5RUH_1_k12
2
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753
Q8CM25
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6JLN_1_k12
0
-3.4
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71225243
Q7M181
[NH0][NH0][Branch1][C][H][C@@H1][Branch1][=Branch1][CH2][CH2][CH2][Ring1][#Branch1][CH0][=Branch1][C][=OH0][OH0][C@H1][Branch1][C][CH3][CH0][=CH1][CH0][=Branch1][=Branch1][=CH1][CH1][=CH1][Ring1][=Branch1][CH1][=CH1][CH2][CH2][C@@H1][Branch1][Ring1][OH0][CH3][C@@H1][Branch1][C][CH3][CH0][=Branch1][C][=OH0][NH0][Branch1...
CO[C@@H]1CCC=Cc2cccc(c2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](Cc2cccc(O)c2)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]1C
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5TA2_1_k12
1
-9.6
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174
P35790
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5FUT_1_k12
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5ZM6_2_k12
0
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s611
A0A2U7QU15
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CCCN[C@@H]1NN2C(c3ccc(O)cc3)=CNC2S1
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7OPG_2_k12
1
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s737
O57947
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5VX6_1_k12
1
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444205
K9N5Q8
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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6J11_1_k12
0
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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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1BTC_2_k12
0
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s98
P0A2K1
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CC1=C(O)C(C)NC=C1COP(=O)(O)O
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7LTP_6_k12
1
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17472
O34453
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3HCH_2_k12
0
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970
Q9BPX1
[CH0][=Branch1][C][=OH0][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH0][=Branch1][C][=OH0][OH0][H]
O=C(O)CC(=O)C(=O)O
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4ROS_1_k12
2
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444205
P23819
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4U2Q_2_k12
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3HZ6_4_k12
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8172
P0AEU0
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8B5E_3_k12
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137348756
P02829
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CC[C@@]1(C)CC(c2ccc(S(=O)(=O)Nc3cc4c(=O)[nH]ccc4cc3F)s2)=CNC1=O
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5UY8_1_k12
1
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444205
P03367
[CH2][C@H1][Branch1][#Branch2][NH0][Branch1][=Branch1][CH0][=Branch1][C][=OH0][CH3][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring2][Ring1][C]
CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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EFNPYARGPNPTAASLEASAGPFTVRSFTVSRPSGYGAGTVYYPTNAGGTVGAIAIVPGYTARQSSIKWWGPRLASHGFVVITIDTNSTLDQPESRSSQQMAALRQVASLNGTSSSPIYGKVDTARMGVMGWSMGGGGSLISAANNPSLKAAAPQAPWHSSTNFSSVTVPTLIFACENDSIAPVNSSALPIYDSMSQNAKQFLEIKGGSHSCANSGNSNQALIGKKGVAWMKRFMDNDTRYSTFACENPNSTAVSDFRTANCS
8J45_1_k12
0
-3.9
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s551
P0DTC1
[C@H1][Branch2][Ring2][C][CH0][Branch2][Ring1][=N][NH0][Branch1][C][H][C@H1][Branch1][#C][C@H1][Branch1][#Branch2][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][H][OH0][H][CH2][C@@H1][CH2][CH2][CH2][Ring1][Ring2][=OH0][C@@H1][C@@H1][Branch1][Branch2][C@@][Ring1][Ring1][Branch1][C][CH3][CH3][CH2][NH0][Ring2][Ring1][#Branc...
CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@@H]1C(=O)N[C@@H](CC1CCC1)[C@@H](O)C(N)=O)C2(C)C)C(C)(C)C
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SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCS
7BRP_1_k12
1
-7.5
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176
P02701
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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SKVSVAPLHLESAKEPPLNTYKPKEPFTATIVSVESLVGPKAPGETCHIVIDHGGNVPYWEGQSYGVIPPGENPKKPGAPQNVRLYSIASTRYGDNFDGRTGSLCVRRAVYYDPETGKEDPSKNGVCSNFLCNSKPGDKIQLTGPSGKIMLLPEEDPNATHIMIATGTGVAPFRGYLRRMFMEDVPNYRFGGLAWLFLGVANSDSLLYDEEFTSYLKQYPDNFRYDKALSREQKNRSGGKMYVQDKIEEYSDEIFKLLDGGAHIYFCGLKGMMPGIQDTLKKVAERRGESWDQKLAQLKKNKQWHVEVS
5VW3_1_k12
0
-2.6
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s515
Q5RB23
[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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MKQYLELMQKVLDEGTQKNDRTGTGTLSIFGHQMRFNLQDGFPLVTTKRCHLRSIIHELLWFLQGDTNIAYLHENNVTIWDEWADENGDLGPVYGKQWRAWPTPDGRHIDQITTVLNQLKNDPDSRRIIVSAWNVGELDKMALAPCHAFFQFYVADGKLSCQLYQRSCNVFLGLPFNIASYALLVHMMAQQCDLEVGDFVWTGGDTHLYSNHMDQTHLQLSREPRPLPKLIIKRKPESIFDYRFEDFEIEGYDPHPGIKAPVAIMKQYLELMQKVLDEGTQKNDRTGTGTLSIFGHQMRFNLQDGFPLVTTKRCHLRSII...
1DNA_2_k12
1
-9.2
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444205
P95125
[CH2][C@H1][Branch1][#Branch2][NH0][Branch1][=Branch1][CH0][=Branch1][C][=OH0][CH3][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring2][Ring1][C]
CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
GdGaPkSdVkFdLkFaPwPfKqPlKvDlTlLqMaIqSvRhTwPtEkViTkCiVkViVkDqVqSaHdEvDwPrEdVkKdFkNwWkYdVwDqGnVhEtVdHdNpAkKdTkKdPdRwEdEaQdYpNvSrTiYiRmViVmSiVmLdTiVdLhHsQvDsWqLvNvGfKtEkYmKkCiKwVmSdNiKpApLdPpAgSiIdEiKdTiIdSgKpAdKdGdQdPwRwEdPkQdVkYdTkLdPdPfSdRpEvEvMlTpKdNqQkVtSkLiTkCiLkViKdGdFgYpPdSqDrIkAdVkEfWkEaSfNvGvQgPgEqNpNqYkKdTkTdPr...
GGPSVFLFPPKPKDTLMISRTPEVTCVVVDVSHEDPEVKFNWYVDGVEVHNAKTKPREEQYNSTYRVVSVLTVLHQDWLNGKEYKCKVSNKALPASIEKTISKAKGQPREPQVYTLPPSREEMTKNQVSLTCLVKGFYPSDIAVEWESNGQPENNYKTTPPVLDSDGSFFLYSKLTVDKSRWQQGNVFSCSVMHEALHNHYTQKSLSLSP
3C2S_1_k12
0
-3.9
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174
O96017
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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SQELLKDYIKRQIEYYFSVDNLERDFFLRRKMDADGFLPITLIASFHRVQALTTDISLIFAALKDSKVVEIVDEKVRRREEPEKWPLPP
7SOR_1_k12
0
-2.8
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3893
P02768
[CH2][Branch1][#Branch2][CH2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCC(=O)O
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HKSEVAHRFKDLGEENFKALVLIAFAQYLQQCPFEDLVKMVNEVTEFAKTCVADESAENCDKSLHTLFGDKLCTVATLRETYGEMADCCAKQEPERNECFLQHKDDNPNLPRLVRPEPDVMCTAFHDNEETFLKKYLYEIARRHPYFYAPELLYFAKRYKAAFTECCQAADKAACLLPKLDELREEGKASSAKQRHKCAILQKFGERAFKAWAVARLSQRFPKAEFAEVSKLVTDLTKVHTECCHGDLLECADDRADLAKYICENQDSISSKLKECCEKPLLEKSHCIAEVENDEMPADLPSLAADFIESKDVCKNYAEA...
8A9Q_3_k12
2
-6.3
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168451626
Q60053
[CH0][Branch2][Ring2][O][NH0][Branch1][C][H][C@@H1][Branch1][=C][CH2][C@@H1][CH2][CH2][CH2][NH0][Branch1][C][H][CH0][Ring1][#Branch1][=OH0][C@H1][Branch1][Ring1][OH0][H][CH0][Branch1][=C][NH0][Branch1][C][H][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][=OH0][=Branch1][C][=OH0][C@@H1][Branch2][Ring1][=Branch2]...
O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](C[C@@H]1CCCNC1=O)[C@H](O)C(=O)NCc1ccccc1)c1cc2ccccc2o1
SdGaFdRdKqMdAaFpPdScGvKlVqElGlCfMwVkQwVkTaCaGdThTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVsIlCdTdSpEvDcMqLaNpPhNdYsEvDvLsLpIvRpKdSdNqHvNrFmLwViQgAdGpNpVdQtLwRgVfIdGdHwSdMaQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsThPwKaYeKaFfVdRaIdQdPfGlQaTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQmCwAtMqRfPpNlFrTwIiKqGdSdFhLdNpGrSrCfGqStVwGtFwNdIdDdYpDrCyViShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSG
8GXG_1_k12
1
-8.3
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P56216
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P22244
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Q9K9B2
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7NA0_1_k12
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s478
P0A2K1
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3OEY_1_k12
1
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176
P0A3G3
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3FWH_1_k12
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s657
P9WQN9
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5VNS_3_k12
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s1018
O55173
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1X7A_1_k12
1
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753
O75828
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7T5R_2_k12
0
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176
P0CT90
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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HMIATGIALVGPGAVGTTVAALLHKAGYSPLLCGHTPRAGIELRRDGADPIVVPGPVHTSPREVAGPVDVLILAVKATQNDAARPWLTRLCDERTVVAVLQNGVEQVEQVQPHCPSSAVVPAIVWCSAETQPQGWVRLRGEAALVVPTGPAAEQFAGLLRGAGATVDCDPDFTTAAWRKLLVNALAGFMVLSGRRSAMFRRDDVAALSRRYVAECLAVARAEGARLDDDVVDEVVRLVRSAPQDMGTSMLADRAAHRPLEWDLRNGVIVRKARAHGLATPISDVLVPLLAAASDGPG
4OL9_4_k12
0
-2.8
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174
P33981
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4BHZ_3_k12
0
-2.4
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54294271
P19549
[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
RdMdLqFaQfTpSdYwTdLqEpNpNnGnSpVdIiCdIdPdNpNpGvQgCdFdCdLpAlWlLvKpSdNlGdTdNvAvElKvLvAlAlNvIvLlQlWvIvTqFlAvLlSlAvLvClLlMvFvYlGvYvCvGlWvElEqInYvVlAsTvIlEsMnIvKlFsIvIcEcYvFpHaEcFpDpEpPpAcVwIdYqSdSdNvGsNaKtTqVrWvLsRvYlAvEsWcLlLvTnCvPlVsIvLlIvHlLlSqNpLlTqGvLpAdNpDdYgNdKvRlTsMvGlLlLnVvSlDqInGlTlIsVvWlGcTsTqAlAlLvSdKdGdYvVsRvVv...
RMLFQTSYTLENNGSVICIPNNGQCFCLAWLKSNGTNAEKLAANILQWITFALSALCLMFYGYCGWEEIYVATIEMIKFIIEYFHEFDEPAVIYSSNGNKTVWLRYAEWLLTCPVILIHLSNLTGLANDYNKRTMGLLVSDIGTIVWGTTAALSKGYVRVIFFLMGLCYGIYTFFNAAKVYIEAYHTVPKGRCRQVVTGMAWLFFVSWGMFPILFILGPEGFGVLSVYGSTVGHTIIDLMSKNCWGLLGHYLRVLIHEHILIHGDIRKTTKLNITEIEVETLVEDEAEAGAVSSED
7E6X_1_k12
2
-6.2
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8172
Q59931
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
SdEqLqLwVfNqTaKpSqGgKiVeMgGwTdRwVdPdVdLpSnSrHiIwStAkFqLaGfIaPaFqAfEdPqPcVaGfNlMsRqFlRaRaPtEhPgKdKhPrWdSyGdVyWhNyArShTdYhPfNaNaCeQqQaYdVaDdEpQvFdPpGpFdScGqSrEcMlWfNgPtNpRhEdMySdEsDrChLwYgLkNmIkWiVaPdSpPpRqPaKqSeTfTfVeMeVeWeIeYeGdGdGlFlYrSdGgSgScTpLgDpVlYnNpGqKhYqLlAcYhTlElEvVyViLyVmSyLtShYfRhVgGfAcFrGqFaLqAdLqHpGpSdQnEs...
SELLVNTKSGKVMGTRVPVLSSHISAFLGIPFAEPPVGNMRFRRPEPKKPWSGVWNASTYPNNCQQYVDEQFPGFSGSEMWNPNREMSEDCLYLNIWVPSPRPKSTTVMVWIYGGGFYSGSSTLDVYNGKYLAYTEEVVLVSLSYRVGAFGFLALHGSQEAPGNVGLLDQRMALQWVHDNIQFFGGDPKTVTIFGESAGGASVGMHILSPGSRDLFRRAILQSGSPNCPWASVSVAEGRRRAVELGRNLNCNLNSDEELIHCLREKKPQELIDVEWNVLPFDSIFRFSFVPVIDGEFFPTSLESMLNSGNFKKTQILLGV...
6EWK_1_k12
0
-2.6
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174
P29476
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
PdKdSwMdQwCaKwVeIqLeLlDvGrSdEiYdTiCdDiVdEhKqRqSaRaGqQlVvLvFlDvKvVvCcEvHvLlNvLhLdEpKsDlYqFkGfLkTwYdRqDeApEvNrQdKtNfWtLrDgPnAhKgEgIpKcKvQpVnRvSpGhAdWnHyFiSyFiNaVgKlFaYlPdPlDqPpAvQpLdSpEdDlIsTvRlYvYsLsClLsQrLlRqDcDcIfVlSvGvRvLqPdCdSdFlVlTlLlAlLlLlGlSlYlTvVcQcSaEpLvGnDaYdDdPvDvEqCdGdSlDpYdIdSdEpFdRrFrAhPvNdHdTdKsEvLsEvDvKs...
PKSMQCKVILLDGSEYTCDVEKRSRGQVLFDKVCEHLNLLEKDYFGLTYRDAENQKNWLDPAKEIKKQVRSGAWHFSFNVKFYPPDPAQLSEDITRYYLCLQLRDDIVSGRLPCSFVTLALLGSYTVQSELGDYDPDECGSDYISEFRFAPNHTKELEDKVIELHKSHRGMTPAEAEMHFLENAKKLSMYGVDLHHAKDSEGVEIMLGVCASGLLIYRDRLRINRFAWPKVLKISYKRNNFYIKIRPGEFEQFESTIGFKLPNHRAAKRLWKVCVEHHTFFRLL
5RYS_1_k12
0
-3.5
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