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
657096
O14757
[OH0][Branch1][=C][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH3]
CCOCCOCCOCCOCCOCCOCCOCCOCCO
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7UGI_2_k12
0
-2.9
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176
P29473
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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5FJ2_2_k12
0
-3.2
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717274
P22557
[NH0][Branch1][=Branch2][S@@][Branch1][C][CH3][=Branch1][C][=OH0][=OH0][CH2][CH2][NH0][Branch1][=Branch2][CH2][CH0][=CH1][CH1][=CH1][OH0][Ring1][Branch1][CH2][CH2][Ring1][S]
CS(=O)(=O)N1CCN(Cc2ccco2)CC1
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5QR5_2_k12
2
-5
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6049
Q9Y697
[CH2][Branch2][Ring1][C][NH0][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH2][NH0][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH0][=Branch1][C][=OH0][OH0][H]
O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
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SLRPLYMDVQATTPLDPRVLDAMLPYLINYYGNPHSRTHAYGWESEAAMERARQQVASLIGADPREIIFTSGATESNNIAIKGVARFYRSRKKHLITTQTEHKCVLDSCRSLEAEGFQVTYLPVQKSGIIDLKELEAAIQPDTSLVSVMTVNNEIGVKQPIAEIGRICSSRKVYFHTDAAQAVGKIPLDVNDMKIDLMSISGHKIYGPKGVGAIYIRRRPRVRVEALQSGGGQERGMRSGTVPTPLVVGLGAACEVAQQEMEYDHKRISKLSERLIQNIMKSLPDVVMNGDPKHHYPGCINLSFAYVEGESLLMALKDVA...
6W1D_8_k12
0
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1150
P16404
[CH0][Branch1][Branch2][CH2][CH2][NH0][Branch1][C][H][H][=CH1][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][#C][Ring1][=Branch1]
NCCc1c[nH]c2ccccc12
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2FPB_1_k12
2
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753
P0DTC1
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4Q3N_1_k12
0
-3.2
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3776
A8FLD3
[CH3][C@@H1][Branch1][C][CH3][OH0][H]
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8DAJ_1_k12
0
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72099
P00157
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C[C@H](C(=O)O)c1ccc(-c2ccccc2)c(F)c1
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3N8Z_1_k12
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B4RNT1
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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6YKQ_1_k12
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8200
P11838
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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4YD7_2_k12
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174
P78380
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5PJS_1_k12
0
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s606
P11838
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5KQG_1_k12
1
-9.7
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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]
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[0,0,0,0,0,0,0,0,0,1,1,1,1,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,1,1,1,1,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
753
Q60053
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
EdVwRdTwIaKwVeFwTeTaVaDqNvIpNdLtHdTiQdViVdDtMqSvMaTfYpGcQvQpFaGnPfTkYdLaDqGlAhDtVrTnKrIpKgPdHdNpSvHrEhGhKyTyFiYyVgLfPpNpDdDdTvLrRqVvEvAnFcEqYqYqHvTdTdDdPrScFlLsGnRqYlMsSnAqLlNvHvTlKvKpWwKfYfPdQqVdNpGlLfTtSaItKaWdAdDlNqNcCqYlLvArTqAlLrLrTvLvQvQqIfEdLwKaFfNdPrPnAqLlQnDvAlYnYvRvAvRrAvGgErAnAsNsFvCvAsLnIlLcAsYqClNvKhThVrGn...
EVRTIKVFTTVDNINLHTQVVDMSMTYGQQFGPTYLDGADVTKIKPHNSHEGKTFYVLPNDDTLRVEAFEYYHTTDPSFLGRYMSALNHTKKWKYPQVNGLTSIKWADNNCYLATALLTLQQIELKFNPPALQDAYYRARAGEAANFCALILAYCNKTVGELGDVRETMSYLFQHANLDSCKRVLNVVCKTCGQQQTTLKGVEAVMYMGTLSYEQFKKGVQIPCTCGKQATKYLVQQESPFVMMSAPPAQYELKHGTFTCASEYTGNYQCGHYKHITSKETLYCIDGALLTKSSEYKGPITDVFYKENSYTTTIK
7QCH_2_k12
0
-3.2
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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...
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[0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0...
92249
Q9NTG7
[CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH1][CH0][=CH0][Branch1][=N][CH0][Branch1][C][CH3][=CH1][CH0][=Branch1][C][=OH0][OH0][Ring1][Branch2][CH1][=CH1][Ring1][#C]
Cc1cc(=O)oc2cc(N)ccc12
RdHdKdKdGdKvLdSdLlQlDnVvAlEvLcIvRlAvRvAvCfQlReVeVeVeMeVeGeAcGqIqScTvPvSqGvIdPdDdFqRqSdPpGdSdGpLlYvSvNvLcQvQvYpDpLdPdYhPrEqAlIqFqEdLvPvFvFcFvHvNpPvKqPsFvFlTlLvAvKlEcLlYdPpGpNnYtKaPrNdVlTvHlYqFvLvRvLvLcHvDvKvGnLrLyLnRaLyYhTyQqNdIaDsGcLnEnRvVlSlGvIdPpApSnKrLyVqEdAwHqGaTyFlAqSkAkTaCfTpVpCpQgRdPiFdPgGsEvDvIcRpAvDdVsMnAvDpRd...
RHKKGKLSLQDVAELIRARACQRVVVMVGAGISTPSGIPDFRSPGSGLYSNLQQYDLPYPEAIFELPFFFHNPKPFFTLAKELYPGNYKPNVTHYFLRLLHDKGLLLRLYTQNIDGLERVSGIPASKLVEAHGTFASATCTVCQRPFPGEDIRADVMADRVPRCPVCTGVVKPDIVFFGEPLPQRFLLHVVDFPMADLLLILGTSLEVEPFASLTEAVRSSVPRLLINRDLVGPLAWHPRSRDVAQLGDVVHGVESLVELLGWTEEMRDLVQRET
5H4D_2_k12
0
-4.5
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0...
174
A7LXT7
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3IOQ_2_k12
0
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90655273
P84751
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7D6A_2_k12
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s1089
P18031
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C[C@@](CN)(COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1
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2R9O_1_k12
1
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O67049
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92209620
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s1
Q8DIQ1
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2AXT_5_k12
2
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64689
P00489
[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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2SKD_2_k12
2
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753
P43379
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3N6X_1_k12
0
-2.9
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s661
P16544
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DSEVALVTGATSGIGLEIARRLGKEGLRVFVCARGEEGLRTTLKELREAGVEADGRTCDVRSVPEIEALVAAVVERYGPVDVLVNNAGRPGGGATAELADELWLDVVETNLTGVFRVTKQVLKAGGMLERGTGRIVNIASTGGKQGLVHAAPYSASKHGVVGFTKALGLELARTGITVNAVCPGFVETPMAASVREHYSDIWEVSTEEAFDRITARVPIGRYVQPSEVAEMVAYLIGPGAAAVTAQALNVCGGLGNY
4DBZ_1_k12
1
-10.9
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s89
Q9WYT0
[P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Branch1][N][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][C@@H1][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch2][Ring1][=C][NH0][CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][...
Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](N3CNC4=C(N)NCNC43)[C@H](O)[C@@H]1O)c1[nH]c(=O)[nH]c(=O)c1N2
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HHMKIDILDKGFVELVDVMGNDLSAVRAARVSERDRHLIEYLMKHGHETPFEHIVFTFHVKAPIFVARQWFRHRIASYNELCGRYSKLSYEFYIPSPERLEGYKTTIPPERVTEKISEIVDKAYRTYLELIESGVPREVARIVLPLNLYTRFFWTVNARSLMNFLNLRADSHAQWEIQQYALAIARIFKEKCPWTFEAFLKYAYKGDILHMKIDILDKGFVELVDVMGNDLSAVRAARVSRDRHLIEYLMKHGHETPFEHIVFTFHVKAPIFVARQWFRHRIASYNELCGRYSKLSYEFYIPSPERLEGYKTTIPPERVT...
3G4C_1_k12
1
-9.4
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174
P53779
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7ORE_1_k12
0
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s672
P02945
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CC(C)C=CC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@H](CO)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
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1UCQ_4_k12
0
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445395
P31490
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8DHG_1_k12
1
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753
O43776
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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LPEPKCVKIGALEGYRGQRVKVFGWVHRLRRQGKNLMFLVLRDGTGYLQCVLADELCQCYNGVLLSTESSVAVYGMLNLTPKGKQAPGGHELSCDFWELIGLAPAGLINEESDVDVQLNNRHMMIRGENMSKILKARSMVTRCFRDHFFDRGYYEVTPPTLVQTQGATLFKLDYFGEEAFLTQSSQLYLETCLPALGDVFCIAQSYRAEQRHLAEYTHVEAECPFLTFDDLLNRLEDLVCDVVDRILKSPAGSIVHELNPNFQPPKRPFKRMNYSDAIVWLKEHDVKKEDGTFYEFGEDIPEAPERLMTDTINEPILLCR...
8TC7_1_k12
0
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s96
Q8NJT4
[C@H1][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][Ring2][Ring1][Branch1][CH0][=Branch1][C][=OH0][C@@H1][Branch2][Ring1][Ring2][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][OH0]...
COc1ccc2c(c1)NC(O[C@@H]1C[C@@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)C[C@H]4C=CCCCCC[C@H](NC(=O)O[C@@H]4CCC[C@H]4F)C(=O)N3C1)=C(C)N2
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SHMASMKKKGSVVIVGRINLSGDTAYAQQTRGEEGCQETSQTGRDKNQVEGEVQIVSTATQTFLATSINGVLWTVYHGAGTRTIASPKGPVTQMYTNVDKDLVGWQAPQGSRSLTPCTCGSSDLYLVTRHADVIPVRRRGDSRGSLLSPRPISYLKGSSGGPLLCPAGHAVGIFRAAVSTRGVAKAVAFIPVESLET
7MMJ_2_k12
1
-10.9
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s724
Q6NXH2
[C@@H1][Branch2][Ring1][Branch2][CH2][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][Branch2][Branch1][#Branch1][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][C@@H1][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Bran...
CCCCCC=CCC=CCC=CCC=CCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)CO[P@@](=O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1O
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SDSAINVMKWKTVSTIFLVVVLYLIIGATVFKALEQPQEISQRTTIVIQREKFLRAHPCVSDQELDELIQQIVAAINAGSHWDLGSSFFFAGTVITTIGFGNISPRTEGGKIFCIIYALLGIPLFGFLLAGVGDQLGTIFGKGIAKVEDTFIKWNVSQTKIRIISTIIFILFGCVLFVALPAVIFKHIEGWSALDAIYFVVITLTTIGFGDYVAGGSDIEYLDFYKPVVWFWILVGLAYFAAVLSMIGDWLRVIAKKTKEAVGEFRAHAAEWTANVSDSAINVMKWKTVSTIFLVVVLYLIIGATVFKALEQPQEISQRT...
6W8C_8_k12
2
-6
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24941262
Q01109
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Cc1ccc(N)cc1C(=O)N[C@H](C)c1cccc2ccccc12
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3E9S_1_k12
1
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753
Q838S2
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4HMD_1_k12
0
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s171
P08799
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s709
P07711
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3S20_1_k12
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753
P56680
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1OJK_1_k12
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679
P14340
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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7HL2_1_k12
0
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54294271
P29274
[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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7E6Y_1_k12
2
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445395
O00329
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6YXC_1_k12
1
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78168835
P28720
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4Q4M_2_k12
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753
Q9HCG7
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7W2V_1_k12
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s149
P0DOX8
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CCCNc1c(NC[C@H](O)[C@H](O)[C@H](O)CO)[nH]c(=O)[nH]c1=O
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5D7J_2_k12
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753
P53350
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5DSM_1_k12
0
-3.1
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s185
P00327
[C@@H1][Branch2][Ring1][Branch1][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][OH0][C@@H1][Branch2][Ring2][C][NH0][CH0][=CH0][Branch2][Ring1][Branch1][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Ring1][...
NC1NC(=O)C2=C(N1)N([C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O)CN2
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REIVHIQAGQCGNQIGAKFWEVISDEHGIDPTGSYHGDSDLQLERINVYYNEATGNKYVPRAILVDLEPGTMDSVRSGPFGQIFRPDNFVFGQSGAGNNWAKGHYTEGAELVDSVLDVVRKESESCDCLQGFQLTHSLGGGTGSGMGTLLISKIREEYPDRIMNTFSVMPSPKVSDTVVEPYNATLSVHQLVENTDETYCIDNEALYDICFRTLKLTTPTYGDLNHLVSATMSGVTTCLRFPGQLNADLRKLAVNMVPFPRLHFFMPGFAPLLTVPELTQQMFDSKNMMAACDPRHGRYLTVAAIFRGRMSMKEVDEQML...
7VMJ_1_k12
1
-9.9
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15600
P36837
[CH2][Branch1][Branch1][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCC
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QQPRPFFMIFFVELWERFGYYGVQGVLAVFFVKQLGFSQEQAFVTFGAFAALVYGLISIGGYVGDHLLGTKRTIVLGALVLAIGYFMTGMSLLKPDLIFIALGTIAVGNGLFKANPASLLSKCYPPKDPRLDGAFTLFYMSINIGSLIALSLAPVIADRFGYSVTYNLCGAGLIIALLVYIACRGMVKDIGSEPDFRPMSFSKLLYVLLGSVVMIFVCAWLMHNVEVANLVLIVLSIVVTIIFFRQNKMFVAFVLMLEAVVFYILYAQMPTSLNFFAINNVHHEILGFSINPVSFQALNPFWVVLASPILAGILSMPMKF...
8B1F_6_k12
0
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s768
P25321
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6OBX_1_k12
1
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176
P0C6F2
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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5WLO_1_k12
0
-2.6
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s548
Q6R2V0
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CC(C)(C)NC(=O)C1=CNCN1C1CCN(C2C=CC(C3NNC(C(F)(F)F)O3)=CN2)CC1
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5DRB_1_k12
1
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3OD4_1_k12
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44631845
P0AEY8
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3KVK_4_k12
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64960
P30920
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23380348
P26368
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3VAM_3_k12
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444183
Q71V39
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NCCO[P@](=O)(O)OC[C@H](O)CO
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6RA9_1_k12
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18068
Q5CPU3
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7YT0_3_k12
1
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444205
P15121
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5AP9_3_k12
0
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8172
P53355
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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6QMO_2_k12
0
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53393812
Q9LK23
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3SL8_4_k12
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5289086
P53582
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CO[C@@H]1C(=O)CC[C@@](C)(O)[C@@]1(O)[C@@]1(C)O[C@@H]1CC=C(C)C
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5YKP_1_k12
2
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s683
P78055
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N[C@H](CC[C@@H](O)N[C@@H](CS)[C@@H](O)NCC(=O)O)C(=O)O
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2UUH_2_k12
0
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62551
Q9NR48
[CH2][Branch1][=Branch2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCOCCO
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6O4D_4_k12
0
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s813
P79800
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4OQD_2_k12
1
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444885
O11283
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PGATLCLGHHAVPNGTIVKTITNDQIEVTNATELVQSSSTGEICDSPHQILDGENCTLIDALLGDPQCDGFQNKKWDLFVERSKAYSNCYPYDVPDYASLRSLVASSGTLEFNNESFNWTGVTQNGTSSACIRRSNNSFFSRLNWLTHLKFKYPALNVTMPNNEKFDKLYIWGVHHPVTDNDQIFPYAQASGRITVSTKRSQQTVIPNIGSRPRVRNIPSRISIYWTIVKPGDILLINSTGNLIAPRGYFKIRSGKSSIMRSDAPIGKCNSECITPNGSIPNDKPFQNVNRITYGACPRYVKQNTLKLATGMRNVPE
6NSF_5_k12
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174
P0ACK1
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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4U1L_1_k12
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s299
P05164
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3UNI_4_k12
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5232593
P32882
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1]
C1=CNCN1
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RSHFCTEISEKDVGKIVKVAGWCNTYRDHGGVVFIDLRDKSGLVQLVCDPSSKAYEKALEVRSEFVLVAKGKVRLRGAGLENPKLKTGKIEIVLEELIIENKS
5GRO_2_k12
0
-1.1
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s351
P05164
[CH1][=CH0][Branch2][Ring1][=Branch2][CH2][CH0][=CH1][NH0][Branch1][N][CH0][=CH1][CH1][=CH0][Branch1][C][FH0][CH1][=CH1][Ring1][#Branch1][NH0][Branch1][C][H][CH2][Ring1][=N][CH0][=CH0][Branch1][=C][NH0][Branch1][C][H][CH1][Ring2][Ring1][Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][NH0][Branch1][C][H][NH0][Ring1]...
NC1C=C(CC2=CN(c3ccc(F)cc3)NC2)C2=C(NNN2)N1
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CPEQDKYRTITGMCNNRRSPTLGASNRAFVRWLPAEYEDGFSLPYGWTPGVKRNGFPVALARAVSNEIVRFPTDQLTPDQERSLMFMQWGQLLDHDLDFTPEPNCETSCVQQPPCFPLKIPPNDPRIKNQADCIPFFRSCPACPGSNITIRNQINALTSFVDASMVYGSEEPLARNLRNMSNQLGLLAVNQRFQDNGRALLPFDNLHDDPCLLTNRSARIPCFLAGDTRSSEMPELTSMHTLLLREHNRLATELKSLNPRWDGERLYQEARKIVGAMVQIITYRDYLPLVLGPTAMRKYLPTYRSYNDSVDPRIANVFTN...
7LAE_4_k12
1
-9
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8019
P9WHE9
[CH2][Branch1][Ring1][OH0][CH3][CH2][OH0][H]
COCCO
AdVqTfFdPdKpDlFfLfFeGaWaSeQeAeGcFqQwSaEaMaGqTdPpGpSrEdDqPcNfSwDlWlYqAcWlVlHvDdRpEvNcIcAvAvGlLlVfSvGnDfFhPsEnNlGkPlGhYcWlGpNvYvRlKvFlHlDvAlArQlAlMlGqLgTqAaAyReIyGeVaEdWpScRqIfFaPlRdPdTlFlDpVlKdVwDdAwEdVdKdGpDlDdVtLlSeVtYeVqSdEpGvAsLlEvQvLsDvKvMrAtNdRpDvArIlNvHsYvRlEvMsFlSvDsLnRvSvRsGnIhTaFyIeLyNeLyYeHeWaPiLdPgLvWcLqHpDn...
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4HA3_3_k12
0
-2.8
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174
P21589
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5MA3_1_k12
0
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679
P17117
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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7NMP_3_k12
0
-2.3
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753
Q9YMG2
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6NAE_2_k12
0
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439709
Q9HD34
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OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O
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4HIZ_4_k12
0
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s319
Q4WRB0
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3WGT_1_k12
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702
Q9BR39
[OH0][Branch1][C][H][CH2][CH3]
CCO
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7RXQ_1_k12
0
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s110
119818
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NC1NC(=O)C2=C(N1)N([C@@H]1O[C@@H]3CO[P@@](=O)(O)O[C@H]4[C@@H](O)[C@H](N5CNC6=C5NC(N)NC6=O)O[C@@H]4CO[P@@](=O)(O)O[C@H]3[C@H]1O)CN2
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QVWPGQAYPLGATYDGAGTNFAVFSEAAHRIELCLLHDDGSETAVELRETDAFVRHAYLPGVMPGQRYGFRVHGPYAPERGLRCNAAKLLLDPYARAVSGRVRWGEAVYGYPFGRPDARNDLDSAPDTMTSVVVNPYFDWGDDRRPRTEYHHTVIYEAHVKGLTMLHPDLPEELRGTYAGLAHPSVIGHLRELGVTALELMPVHQFVNDHRLVDAGLSNYWGYNTIGFFAPHNAYASWGDRGQQVLEFKSAVRALHQAGIEVILDVVYNHTAEGNHLGPTLSMRGLDNPSYYRLADDPRYYMDTTGTGNSLLMRSPHVLQ...
7U3B_2_k12
1
-10.4
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753
P27338
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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GTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVCNKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYIGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRVTLGKSFLQFSAMAHSPPGHHSVTGRPSVNGLALAEYVIYRGEQAYPEYLITYQIMRPE
5ADQ_2_k12
0
-2.7
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6503
P9WQ79
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4QAH_1_k12
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445395
P77258
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8FW1_1_k12
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753
Q9H7Z6
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
KdYaVaDqKwIeHaIeGdNnYdEiIdDgAfWdYaFgSfPcFdPpEvDvYqGgKpQaPpKyLwWyLaCyEqYfCqLlKdYiMdKrYdEpKvSvYnRvFvHcLvGvQvCdQpWgRqQhPyPdGaKdEfIqYfRdKdSpNqIkStVkHhEkVaDaGcKvDvHnKvIvYsCqQlNsLlCqLsLvAqKvLsFvLdDvHpKdTdLdYrFrDpVrEnPqFkViFkYiIfLiTfEgVdDdRpQrGgAtHgItVfGwYiFfSiKaEgKpEdSdPpDqGqNaNlVtSeCaItMdIgLgPpPvYcQpRpRpGqYvGsRlFaLvIvAqFvSs...
KYVDKIHIGNYEIDAWYFSPFPEDYGKQPKLWLCEYCLKYMKYEKSYRFHLGQCQWRQPPGKEIYRKSNISVHEVDGKDHKIYCQNLCLLAKLFLDHKTLYFDVEPFVFYILTEVDRQGAHIVGYFSKEKESPDGNNVSCIMILPPYQRRGYGRFLIAFSYELSKLESTVGSPEKPLSDLGKLSYRSYWSSVLLENLRDLSIKDLSQMTSITQNDIISTLQSLNMVKYWKGQHVICVTPKLVEEHLKSAQYKKPPITVDSVCLKWAPP
6PDD_1_k12
0
-3.7
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7156967
Q3Z3L4
[C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][CH2][OH0][H][OH0][H][Branch1][Ring1][OH0][H][CH2][CH2][CH2][CH3]
CCCC[C@H](O)[C@@H](O)CO
LdEaIaIqGaRdPdQdPpGpGdTdGaFfQgPaSaAfSfPpVlAlTvQlIvHrWvLlDvGvFvIvLvVvIvIvAvAvIvTvIvFvVvTvLvLvIvLvYvAcVcWvRcFcHpEcKvRnNpKvVdPdAdRdFdTdHdNdSvPvLvEvIvAvWvTvIvVvPvIvVvIvLvVvAvIsGvAvFsSpLvPvVsLvFcNvQfQaEdIaPdEdAfDpVfTeVwKeVwTeGqYeQvWhYwWiGwYiEaYgPvDvElErIdSiFdEiSkYfMfIqGqSpPvAvTnGvGhDpNlRdMdSdPpEvVsEqQvQlLqIvEvAcGpYhSgRvDvEc...
LEIIGRPQPGGTGFQPSASPVATQIHWLDGFILVIIAAITIFVTLLILYAVWRFHEKRNKVPARFTHNSPLEIAWTIVPIVILVAIGAFSLPVLFNQQEIPEADVTVKVTGYQWYWGYEYPDEEISFESYMIGSPATGGDNRMSPEVEQQLIEAGYSRDEFLLATDTAMVVPVNKTVVVQVTGADVIHSWTVPAFGVKQDAVPGRLAQLWFRAEREGIFFGQCSELCGISHAYMPITVKVVSEEAYAAWLEQHHHH
3OMN_3_k12
0
-3.9
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174
P00551
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
CdLvAvYvDvEvAvIvMvAvQvQlDvRvIvQlQvEvIqAcVvQvNdPfLqVkAaTdLkAdPfFlSvIvLvClAvEvYdDdNpEvTpShAvAlFlLnSvKlAsTvElLlSsEvVwYfGtEiIwRiYdIgRgGqDqGqNlCfFvYlRlAqIvLvVvGlLvIvEvIvMcLlKvDpRvAvRsLlEvKvFlIlAvSvSlRvDvWvTlRvTlLcVvEvLvGpFhPdDnWpTvClTnDvFlCsDvFlFlIsEvFvLsEvKcIvHnSvGvVvHaTdEpEvAnVvYvTvIlLcNrDpDvGvSsAvNvYsIpLsMlFnFlRlLvIqTlSl...
CLAYDEAIMAQQDRIQQEIAVQNPLVATLAPFSILCAEYDNETSAAFLSKATELSEVYGEIRYIRGDGNCFYRAILVGLIEIMLKDRARLEKFIASSRDWTRTLVELGFPDWTCTDFCDFFIEFLEKIHSGVHTEEAVYTILNDDGSANYILMFFRLITSAFLKQNSEEYAPFIDEGMTVAQYCEQEIEPMWKDADHLAINSLIKAAGTRVRIEYMDRTAAPNGGWHYDIPSDQIAPEITLLYRPGHYDVIYKKD
4LDT_1_k12
0
-2.5
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s483
P11197
[CH2][Branch1][#C][CH0][=Branch1][C][=OH0][OH0][CH2][C@H1][Branch1][Ring1][OH0][H][CH2][OH0][H][CH2][CH2][CH2][CH2][CH2][CH2][CH1][=CH1][CH2][CH3]
CCC=CCCCCCCCC(=O)OC[C@H](O)CO
SdPvEvEvQlLvLvFvLlYvIvIlYlTlVvGlYqAvLlSlFlSvAlLlVvIvAlSlAcIlLcLvGvFdRpHlLsHpCdTlRlNvYvIlHlLnNqLlFlAvSlFsInLlRlAsLvClVvFvFvKlDvAvApLcKpWdGvLdLdShYpQqDqSdLpAvClRlLvVsFvLlLsAnQlYlCsVlAqAlNnYlYlWsLlLlVvElGlVvYvLlYlTvLqLlAvFaSdEdQpWvIvFsRvLvYsVcAcIrGnWnGnVvPsLvLvFqVsVvPvWlGsIvVcKcYvLvYpEnDrEgGrCsWrTpRcNvSdNdMdNcYsWvLvIsIsRl...
SPEEQLLFLYIIYTVGYALSFSALVIASAILLGFRHLHCTRNYIHLNLFASFILRALCVFFKDAALKWGLLSYQDSLACRLVFLLAQYCVAANYYWLLVEGVYLYTLLAFSEQWIFRLYVAIGWGVPLLFVVPWGIVKYLYEDEGCWTRNSNMNYWLIIRLPILFACIVNFLIFVRVICIVVSKLKANLMCKTDIAFRLAKSTLTLIPLLCTHEVIFAFVMRFIKLFTELSFTSFQGLMVAILYCFVNNEVQLEFRKSWERWRLNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKAIGRNTNGV...
5VEW_1_k12
0
-4.5
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176
P09211
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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PYRYTGKLRPHYPLMPTRPVPSYIQRPDYADHPLGMSESEQALKGTSQIKLLSSEDIEGMRLVCRLAREVLDVAAGMIKPGVTTEEIDHAVHLACIARNCYPSPLNYYNFPKSCCTSVNEVICHGIPDRRPLQEGDIVNVDITLYRNGYHGDLNETFFVGEVDDGARKLVQTTYECLMQAIDAVKPGVRYRELGNIIQKHAQANGFSVVRSYCGHGIHKLFHTAPNVPHYAKNKAVGVMKSGHVFTIEPMICEGGWQDETWPDGWTAVTRDGKRSAQFEHTLLVTDTGCEILTRRLDSARPHFMS
2B3L_2_k12
0
-3.4
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s40
Q06124
[NH0][Branch1][C][H][CH1][Branch1][C][CH3][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][C][CH3][CH0][Branch1][N][CH2][OH0][P@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][=CH1][Ring2][Ring1][C]
CC1=C(O)C(C)NC=C1COP(=O)(O)O
YdEpTvEpKqRdDwKpTaYeLfAaLpNlEfNfPfFdPaFfPdEpDvLlVvDvEvVlFvRvRpLdNdSpDvAcLvRvIdYqYpDfSqPaDhEpElLlIlEvKlIvLcSvYvLvDdTdDdFpLdSdKsNlNqVkSgVkGfNqGaAlDvEvIvIlYlVvMvMlLvMpFfDqReSeVeFeFePpPvTfYdSvCvYnRvIvFsAcKvAvVsGpAhKhFyLdEyVhPhLaTdKpDvLrRaIrPdEdVdNlVdGaEaGrDyVeVyFeIaPeNaPcNgNpPpTqGqHhVgFyEdRpEcErIvEvRvInLqKvTrGhAhFaVyAeLhDe...
YETEKRDKTYLALNENPFPFPEDLVDEVFRRLNSDALRIYYDSPDEELIEKILSYLDTDFLSKNNVSVGNGADEIIYVMMLMFDRSVFFPPTYSCYRIFAKAVGAKFLEVPLTKDLRIPEVNVGEGDVVFIPNPNNPTGHVFEREEIERILKTGAFVALDEAYYEFHGESYVDFLKKYENLAVIRTFSKAFSLAAQRVGYVVASEKFIDAYNRVRLPFNVSYVSQMFAKVALDHREIFEERTKFIVEERERMKSALREMGYRITDSRGNFVFVFMEKEEKERLLEHLRTKNVAVRSFREGVRITIGKREENDMILRELEV...
1UU2_2_k12
1
-8.1
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156613438
P13063
[CH0][=Branch1][C][=OH0][Branch2][Ring1][Ring1][NH0][Branch1][C][H][CH2][CH2][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH2][CH2][SH0][H][C@@H1][Branch1][P][C@][Branch1][C][CH3][Branch1][C][CH3][CH2][OH0][PH0][Branch1][Ring1][OH0][H][OH0][H][OH0][H]
CC(C)(COP(O)O)[C@@H](O)C(=O)NCCC(=O)NCCS
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DPLDHLADKLFHSMGSDGVYARTALYESIVERLAALITSHREAGTEALRFPPVMSRAQLEKSGYLKSFPNLLGCVCGLHGTEREINAAVSRFDAGGDWTTSLSPADLVLSPAACYPVYPIAASRGPLPKGGLRFDVAADCFRREPSKHLDRLQSFRMREYVCIGTPDDVSDFRERWMVRAQAIARDLGLTFRVDYASDPFFGRAGKMLANNQRDQQLKFELLIPLRSEEQPTACMSFNYHREHFGTTWGIQDANGEPAHTGCVAFGMDRLAVAMFHTHGTDLSAWPAKVRDILGLMNATIREILAKFGQLPTPVDTIADE...
4H2W_1_k12
2
-6.5
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743
325477
[CH2][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH0][=Branch1][C][=OH0][OH0][H]
O=C(O)CCCC(=O)O
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VSPPPPIADEPLTVNTGIYLIECYSLDDKAETFKVNAFLSLSWKDRRLAFDPVRSGVRVKTYEPEAIWIPEIRFVNVENARDADVVDISVSPDGTVQYLERFSARVLSPLDFRRYPFDSQTLHIYLIVRSVDTRNIVLAVDLEKVGKNDDVFLTGWDIESFTAVVKPANFALEDRLESKLDYQLRISRQYFSYIPNIILPMLFILFISWTAFWSTSYEANVTLVVSTLIAHIAFNILVETNLPKTPYMTYTGAIIFMIYLFYFVAVIEVTVQHYLKVESQPARAASITRASRIAFPVVFLLANIILAFLFFVSPPPPIAD...
6HJA_3_k12
2
-5
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s577
O70589
[NH0][Branch1][C][H][CH2][CH0][Branch2][Ring1][Ring2][CH0][Branch1][S][NH0][Branch1][C][H][CH2][CH2][CH2][NH0][CH2][CH2][OH0][CH0][Ring1][Branch1][=OH0][=OH0][=CH0][Branch1][=N][NH0][Branch1][C][H][C@H1][CH2][CH2][CH2][CH2][CH2][Ring1][=Branch1][NH0][Branch1][C][H][CH1][Ring2][Ring1][=N][NH0][Branch1][C][H][CH2][CH0][=...
Cc1cc(Br)c(CNC2NCC(C(=O)NCCCN3CCOC3=O)=C(NC3CCCCC3)N2)cc1Br
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92209943
P27028
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8JBO_1_k12
0
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s809
Q06124
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CC1(N)CCN(C2=CNC(c3cccc(Cl)c3Cl)=C(N)N2)CC1
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6CRG_1_k12
1
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176
Q89ZI2
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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7K41_2_k12
0
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13223182
P00720
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445184
P00799
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OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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2ASI_2_k12
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444205
P05656
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5FMB_2_k12
0
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444205
Q5IS73
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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ADPEPCELDEESCSCNFSDPKPDWSSAFNCLGAADVELYGGGRSLEYLLKRVDTEADLGQFTDIIKSLSLKRLTVRAARIPSRILFGALRVLGISGLQELTLENLEVTGTAPPPLLEATGPDLNILNLRNVSWATRDAWLAELQQWLKPGLKVLSIAQAHSLNFSCEQVRVFPALSTLDLSDNPELGERGLISALCPLKFPTLQVLALRNAGMETPSGVCSALAAARVQLQGLDLSHNSLRDAAGAPSCDWPSQLNSLNLSFTGLKQVPKGLPAKLSVLDLSYNRLDRNPSPDELPQVGNLSLKGNPFLDSE
1WWL_1_k12
2
-5.1
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1567
Q00719
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
OCCS
AdLqGwTkLwDkFwSkLwLaYcDqQaEvNqNqAkLiHkCiTfIgSfKkAiKaGqLgKdPqLlAfDfPkYkVkKwLkHaLkLpPvGdAdSdKcAlNrKiLdRiTfKdTtLhRpNrTdLrNiPdStWrNrEdTiLdTmYdYhGpIhThDvEvDsMlIqRpKiTkLmRkImSwVmCwDgEdDdKpFpRdHdNiEgFtIrGfEiTdRmVgPrLsKvKvLdKdPhNrHdTmKdTmFdSmIdCdLgEdKhQd
ALGTLDFSLLYDQENNALHCTISKAKGLKPLADPYVKLHLLPGASKANKLRTKTLRNTLNPSWNETLTYYGITDEDMIRKTLRISVCDEDKFRHNEFIGETRVPLKKLKPNHTKTFSICLEKQ
4LCV_2_k12
0
-2
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753
O66512
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
GdLaSeIeGeIeVeGpAlTpGfQlVlGnQvVvMlRlTvLcLcDqEvRvDvFpPpAhSpAhVyRaFyFeAySaApRpSvQfGpRdKwLdAdFgRdGpQdEtIhEgVhEhDhAlEvTpAdDqPlSaGpLhDqIeAyLeFySdAhGeSqAvMsScKvVpQrAvPlRvFnAvAvAnGvVhTqVyIeDyNaSySpAnWcRlKpDpPpDqVePaLaVdVqSlEvVfNcFcEvRpDpAvHvRrRhPpKsGsIyIhAyNyPaNaClTqTlMlAlAcMrPlVlLvKsVlLvHcDvEvAfRnLwVaReLkVeVkSeSkYaQaAaVqScGs...
GLSIGIVGATGQVGQVMRTLLDERDFPASAVRFFASARSQGRKLAFRGQEIEVEDAETADPSGLDIALFSAGSAMSKVQAPRFAAAGVTVIDNSSAWRKDPDVPLVVSEVNFERDAHRRPKGIIANPNCTTMAAMPVLKVLHDEARLVRLVVSSYQAVSGSGLAGVAELAEQARAVIGGAEQLVYDGGALEFPPPNTYVAPIAFNVVPLAGSLVDDGSGETDEDQKLRFESRKILGIPDLLVSGTCVRVPVFTGHSLSINAEFAQPLSPERARELLDGATGVQLVDVPTPLAAAGVDESLVGRIRRDPGVPDGRGLALFV...
3TZ6_1_k12
0
-2.7
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71816191
Q5JIW4
[CH1][=CH1][CH1][=CH0][Branch2][Ring2][C][OH0][CH2][CH0][=CH1][CH1][=CH0][Branch2][Ring1][Ring2][CH0][=CH1][CH1][=CH0][Branch1][#Branch2][OH0][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH1][=CH1][Ring1][=N][CH1][=CH1][Ring2][Ring1][Ring1][CH0][Branch2][Ring1][P][CH2][CH2][NH0][Branch1][O][CH2][CH2][CH2][CH2][CH...
O=C(O)CCCCN(CCc1ccccc1OCc1ccc(-c2ccc(Oc3ccccc3)cc2)cc1)Cc1ccc(C(=O)O)cc1
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4JQH_2_k12
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