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
64960
Q32ZE1
[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
null
null
5M2K_3_k12
0
-2.9
[]
[]
[]
[]
[]
[]
[]
64960
P13860
[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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EQAGTNTAENHPQLQSQQCTTSGGCKPLSTKVVLDSNWRWVHSTSGYTNCYTGNEWDTSLCPDGKTCAANCALDGADYSGTYGITSTGTALTLKFVTGSNVGSRVYLMADDTHYQLLKLLNQEFTFDVDMSNLPCGLNGALYLSAMDADGGMSKYPGNKAGAKYGTGYCDSQCPKDIKFINGEANVGNWTETGSNTGTGSYGTCCSEMDIWEANNDAAAFTPHPCTTTGQTRCSGDDCARNTGLCDGDGCDFNSFRMGDKTFLGKGMTVDTSKPFTVVTQFLTNDNTSTGTLSEIRRIYIQNGKVIQNSVANIPGVDPVN...
1Z3T_1_k12
2
-6.1
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s768
P02070
[NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][C@@H1][C@H1][Branch1][O][CH1][=CH1][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][SH0][CH2][C@H1][Ring2][Ring1][Ring1][Ring1][=N]
O=C(O)CCC=C[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
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GITGTWYNQLGSTFIVTAGADGALTGTYESASRYVLTGRYDSAPATDGSGTALGWTVAWKNNYRNAHSATTWSGQYVGGAEARINTQWLLTSGTTEANAWKSTLVGHDTFTKGITGTWYNQLGSTFIVTAGADGALTGTYESESRYVLTGRYDSAPATDGSGTALGWTVAWKNNYRNAHSATTWSGQYVGGAEARINTQWLLTSGTTEANAWKSTLVGHDTFTKV
1SWG_1_k12
1
-7.1
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753
P46849
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5DIQ_2_k12
0
-2.6
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4APH_2_k12
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69254
P00490
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NC(=O)c1cccc(Cl)c1
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5AFY_4_k12
2
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174
P10097
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4LSM_2_k12
0
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8117
P36544
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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5OUI_6_k12
0
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225936
Q60136
[CH3][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][C][CH3][OH0][H]
C[C@@H](O)[C@@H](C)O
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8BRR_2_k12
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679
Q9UGL1
[OH0][=S@][Branch1][C][CH3][CH3]
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5FZI_2_k12
0
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144193937
P0DTC1
[CH1][=CH0][CH0][=Branch1][=Branch2][=CH1][CH0][Branch1][C][FH0][=CH1][Ring1][#Branch1][SH0][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Ring1][N][H]
NC1Nc2ccc(F)cc2S1
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MEKTHVQLSLPVLQVRDVLVRGFGDSVEEVLSEARQHLKDGTCGLVEVEKGVLPQLEQPYVFIKRSDARTAPHGHVMVELVAELEGIQYGRSGETLGVLVPHVGEIPVAYRKVLLRKN
8RF5_1_k12
2
-5.9
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8064
540710
[CH2][Branch1][Ring2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCCCO
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WQKITQPVPGSAQSIGSFSNGCIVGADTLPIQSEHYQVMRTDQRRYFGHPDLVMFIQRLSSQVSNLGMGTVLIGDMGMPAGGRFNGGHASHQTGLDVDIFLQLPKTRWTSAQLLRPQALDLVSRDGKHVVSTLWKPEIFSLIKLAAQDKDVTRIFVNPAIKQQLCLDAGTDRDWLRKVRPWFQHRAHMHVRLRCPADSLECEDQPLPPSGDGCGAELQSWFEPPLPPSCQALLDEH
1TZP_1_k12
0
-2.9
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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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4HJJ_1_k12
0
-3
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444205
Q6XV27
[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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RTFLNLTKPLCEVNSWHILSKDNAIRIGEDAHILVTREPYLSCDPQGCRMFALSQGTTLRGRHANGTIHDRSPFRALISWEMGQAPSPYNTRVECIGWSSTSCHDGMSRMSICMSGPNNNASAVVWYGGRPITEIPSWAGNILRTQESECVCHKGVCPVVMTDGPANNRAATKIIYFKEGKIQKIEELAGNAQHIEECSCYGAGGVIKCICRDNWKGANRPVITIDPEMMTHTSKYLCSKVLTDTSRPNDPTNGNCDAPITGGSPDPGVKGFAFLDGENSWLGRTISKDSRSGYEMLKVPNAETDIQSGPISNQVIVNNQ...
1W1X_3_k12
2
-5
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s1137
P14061
[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][O][OH0][P@@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch2][Ring1][Branch1][CH2]...
NC1=C2NCN([C@H]3O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3OP(=O)(O)O)C2NCN1
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ARTVVLITGCSSGIGLHLAVRLASDPSQSFKVYATLRDLKTQGRLWEAARALACPPGSLETLQLDVRDSKSVAAARERVTEGRVDVLVCNAGLGLLGPLEALGEDAVASVLDVNVVGTVRMLQAFLPDMKRRGSGRVLVTGSVGGLMGLPFNDVYCASKFALEGLCESLAVLLLPFGVHLSLIECGPVHTLGSPEEVLDRTDIHTFHRFYQYLAHSKQVFREAAQNPEEVAEVFLTALRAPKPTLRYFTTERFLPLLRMRLDDPSGSNYVTAMHREVFG
6CGE_1_k12
1
-8.7
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174
P02945
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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SSQAWQPGVAMPNLYKMQRMLLEKCDLQNYGDSATLPKGIMMNVAKYTQLCQYLNTLTLAVPYNMRVIHFGAGSDKGVAPGTAVLRQWLPTGTLLVDSDLNDFVSDADSTLIGDCATVHTANKWDLIISDMYDPKTKNVTKENDSKEGFFTYICGFIQQKLALGGSVAIKITEHSWNADLYKLMGHFAWWTAFVTNVNASSSEAFLIGCNYLGKPREQIDGYVMHANYIFWRNTNPIQLSSYSLFDMSKFPLKLRGTAVMSLKEGQINDMILSLLSKGRLIIRENNRVVISSDVLVNNENC
8OT0_2_k12
0
-2.4
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174
Q83M28
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4GKZ_2_k12
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5288834
L0DSL2
[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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2OT4_1_k12
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8117
T2KMF4
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
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439227
Q54304
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Q04771
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s673
P16442
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5C4B_1_k12
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Q16790
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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5FL6_1_k12
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679
Q6P988
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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6R8P_4_k12
0
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446996
P69912
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@H]1O
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2DS0_1_k12
0
-4.7
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753
P95125
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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TPFIRPDMKAFLEAIAAMAGPTLAEMTLEEARASYVALHGMADRPARELAVIRNLSCPGPAGDIPLRLYDARESREAGPVITFYHGGGFVIGDLDTHHNLCTEIAALMDLPVVAVDYRLAPEHPFPAAIEDCEAATRWVASSPSELGRTASGVIPIGDSAGGNATIVVSQLLGAKPADVPVVLQVPIFPLASDAVGSASLEAFAEGFVLTKASIEFFDTAYKADRADPRGFPILGDHTAAPPTIVATASLDPIRDSGRDYAKALVEAGRDVVYLEMEGVTHGFTNIRAAVPSTQGDLERIIAAMKMMLGTA
7CIH_4_k12
0
-3.4
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s442
P07814
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8F4E_7_k12
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4ZCD_2_k12
0
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176
P23793
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGA...
5DR7_3_k12
0
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753
P0A094
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3ABO_2_k12
0
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s132
B3EWQ9
[NH0][Branch1][C][H][CH1][Branch1][C][CH3][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][Ring1][CH1][=OH0][CH0][Branch1][N][CH2][OH0][P@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][=CH1][Ring2][Ring1][Ring1]
CC1NC=C(COP(=O)(O)O)C(C=O)=C1O
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LYFQSMFSYDQFFRDKIMEKKQDHTYRVFKTVNRWADAYPFAQHFSKDVSVWCSNDYLGMSRHPQVLQATQETLQRHGVGAGGTRNISGTSKFHVELEQELAELHQKDSALLFSSCFVANDSTLFTLAKILPGCEIYSDAGNHASMIQGIRNSGAAKFVFRHNDPDHLKKLLEKSNPKIPKIVAFETVHSMDGAICPLEELCDVSHQYGALTFVDEVHAVGLYGSRGAGIGERDGIMHKIDIISGTLGKAFGCVGGYIASTRDLVDMVRSYAAGFIFTTSLPPMVLSGALESVRLLKGEEGQALRRAHQRNVKHMRQLLM...
5QR8_1_k12
1
-8.4
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90655273
Q9Y697
[CH2][Branch1][#Branch2][CH2][NH0][CH2][CH2][OH0][CH2][CH2][Ring1][=Branch1][S@@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H]
OS(O)(O)CCN1CCOCC1
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7RTK_11_k12
0
-4.2
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753
B7LNT5
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
MdAdHaSpPdPpGpHdHaSwVdTkGdRcPdSdVpNpGpLvAdLdAiEdYiVgIgYdRdGpEvQpAdYdPpEpYdLdIdTdYdQdIdMdRdPdEd
MAHSPPGHHSVTGRPSVNGLALAEYVIYRGEQAYPEYLITYQIMRPE
4L0S_2_k12
0
-2.8
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,1,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
753
Q00511
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
EdEdIdIpWqEqSaLkSeVkDaVwGdSaQdGdNaPqGaIwViEkYmKwGiVaDrTqKnTpGlEhVtLdFdEiRgEdPiIdPgItGdTgNrNlMlGrElFlLlArIvVlHvGvLqRvYvLcKvEvRvNvShRqKhPaIyYeSyDqSdQpTqAnIvKvWcVlKvDvKlKhArKpSdTpLdVdRdNdEpEsTcApLvIsWvKvLsVsDvEvAsEsEvWvLsNvTvHdTdYdEpThPhIyLdKhWdQpTcDvKvWpGnEdIrKsArDdYpGpRpKd
EEIIWESLSVDVGSQGNPGIVEYKGVDTKTGEVLFEREPIPIGTNNMGEFLAIVHGLRYLKERNSRKPIYSDSQTAIKWVKDKKAKSTLVRNEETALIWKLVDEAEEWLNTHTYETPILKWQTDKWGEIKADYGRK
6DOO_1_k12
0
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447315
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3731012
P18031
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7FQZ_1_k12
0
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s702
P53667
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7AIY_1_k12
1
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176
P00415
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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7DRK_1_k12
0
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6503
Q01781
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5T8K_2_k12
0
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3893
P9WNN9
[CH2][Branch1][#Branch2][CH2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
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5FUS_3_k12
2
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10465
P00748
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7FDU_2_k12
2
-6.5
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174
P05024
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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TQRLRIAIQKKGRLSQECQELLKKCGVKFNIMGERLVVHSLNMPIDLLLVRDDDIPGLIMDGVVDLGFVGENVLEETRLDRLALNQRNEFTTLRRMDFGGCRLSIAIEKDAEYRGPQDLNGKRIATTYPQLLKAYMDRQGVDFSTCMLTGSVEVAPRAGLADAIADLVSTGATLEANGLKEVEVIFESKATLIQRPGAFAADKAALIDKLLTRMHGVQQAKESKYIMLHAPVEKLAQIKTLLPGAEDPTVPLAVHMVSSENLFWETMEQLKALGASSILVLPIEKMME
7DAH_4_k12
0
-2.3
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6503
Q05769
[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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DMANGWRGNASGSTSHSGITYSADGVTFAALGDGVGAVFDIAMVVNVSAEFKASEANLQIFAQLKEDWSKEWDCLAASSELTDLTLTCTKFNQTDVQVGIQAKGTPAGTITIKSVTITAYSANVDHLRDLAPSDFPIGVAVSNTDSATYNLLTNSREQAVVKKHFNHLTAGNIMKMSYMQPTEGNFNFTNADAFVDWATENNMTVHGHALVWHSDYQVPNFMKNWAGSAEDFLAALDTHITTIVDHYEAKGNLVSWDVVNEAIDDNSPANFRTTDSAFYVKSGNSSVYIERAFQTARAADPAVILYYNDYNIEQNNAKTT...
1US3_2_k12
2
-5
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284
P38182
[CH1][=Branch1][C][=OH0][OH0][H]
O=CO
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LHALVDLGERLTTLKADVLAKLPLTDALRKALAEAPKHTANIARKRHILFIGKLMRDQDQEAILVLLDQLDASTRQYNERFHNLERWRDRLIAGDDADLEKFVIEYPDADRQQLRSLIRQAQHEVARNKPPATSRKIFKYIRELDELQ
2P0T_1_k12
0
-1.8
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753
Q2G0X7
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3ZSW_2_k12
0
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92287585
Q6WAU1
[CH3][C@H1][C@H1][Branch1][Ring2][CH2][OH0][H][C@@][Branch1][C][CH3][Branch1][C][CH3][CH2][CH2][CH2][Ring1][O]
C[C@@H]1CCCC(C)(C)[C@H]1CO
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5L4S_1_k12
1
-7.2
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8071
P23930
[CH2][Branch1][Ring1][OH0][CH3][CH2][OH0][CH3]
COCCOC
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8Q2P_4_k12
0
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s440
P00363
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7QF8_2_k12
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445184
P01854
[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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3H9Z_2_k12
0
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174
P25440
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4MR5_1_k12
0
-2.1
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174
P22557
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3D78_1_k12
0
-2.2
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s34
P80276
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1EKO_1_k12
1
-12.6
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753
Q6RUF5
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6NLW_3_k12
0
-3.5
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985
O42721
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5E7X_3_k12
2
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5280445
Q86U86
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O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
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5II2_1_k12
1
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679
P22906
[OH0][=S@][Branch1][C][CH3][CH3]
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7KFP_3_k12
0
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6559236
Q0CRX0
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CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O
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1UH0_1_k12
2
-5.8
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8172
Q40280
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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3IE5_5_k12
0
-3.9
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8117
P20789
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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AGPNSDLDVNTDIYSKVLVTAIYLALFVVGTVGNSVTLFTLARKKSLQSLQSTVHYHLGSLALSDLLILLLAMPVELYNFIWVHHPWAFGDAGCRGYYFLRDACTYATALNVASLSVARYLAICHPFKAKTLMSRSRTKKFISAIWLASALLAIPMLFTMGLQNRSADGTHPGGLVCTPIVDTATVKVVIQVNTFMSFLFPMLVISILNTVIANKLTVMVPGRVQALRHGVLVLRAVVIAFVVCWLPYHVRRLMFCYISDEQWTTFLFDFYHYFYMLTNALFYASSAINPILYNLVSANFRQVFLSTNIFEMLRIDEGLR...
4XES_1_k12
0
-2.6
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174
P49058
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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IPAFHPGELNVYSAPGDVADVSRALRLTGRRVMLVPTMGALHEGHLALVRAAKRVPGSVVVVSIFVNPMQFGAGGDLDAYPRTPDDDLAQLRAEGVEIAFTPTTAAMYPDGLRTTVQPGPLAAELEGGPRPTHFAGVLTVVLKLLQIVRPDRVFFGEKDYQQLVLIRQLVADFNLDVAVVGVPTVREADGLAMSSRNRYLDPAQRAAAVALSAALTAAAHAATAGAQAALDAARAVLDAAPGVAVDYLELRDIGLGPMPLNGSGRLLVAARLGTTRLLDNIAIEIGTFMAIPAFHPGELNVYSAPGDVADVSRALRLTGR...
3IUE_4_k12
0
-3.3
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1110
A2SXS5
[CH2][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH0][=Branch1][C][=OH0][OH0][H]
O=C(O)CCC(=O)O
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VLADFHGEMGGCDSCHVSDKGGVTNDNLTHENGQCVSCHGDLKELAAAAPVSPHKSHLIGEIACTSCHKGHEKSVAYCDACHSFGFDMPFGGKWERKFVPVDADKAAQDKAIAAGVKETTDVVIIGSGGAGLAAAVSARDAGAKVILLEKEPIPGGNTKLAAGGMNAAETKPQAKLGIEDKKQIMIDDTMKGGRNINDPELVKVLANNSSDSIDWLTSMGADMTDVGRMGGASVNRSHRPTGGAGVGAHVAQVLWDNAVKRGTDIRLNSRVVRILEDGKVTGVLVKGEYTGYYVIKADAVVIAAGGFAKNNERVSKYDPK...
1D4D_1_k12
0
-4.9
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s673
Q6ZQ88
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6E4W_4_k12
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753
P06276
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7AWH_2_k12
0
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s204
Q95460
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CC(=O)NC1NC(=O)C2=C(NC=C(C)N2)N1
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7LLJ_1_k12
2
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P02766
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3FIQ_1_k12
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s48
P03367
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6C1E_1_k12
2
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444205
P0DTC2
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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7XBY_1_k12
2
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753
P0DPQ7
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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8U09_2_k12
0
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s604
P03369
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3GI6_1_k12
1
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445063
Q13451
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CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](O)(C(=O)O)C[C@@H]1O
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5NV9_2_k12
2
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753
O58456
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6ZBN_1_k12
0
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8117
P84751
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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4TPR_3_k12
0
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753
Q498M4
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6CGJ_2_k12
0
-3.1
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176
P11838
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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5RBY_4_k12
0
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159866
Q9ST27
[CH2][Branch1][=N][OH0][CH2][CH2][OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
CCCCCCCCOCCOCCOCCOCCOCCO
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DRQGSKIRTNIVTLQQKDESTATDMRELLKEEPSIDFGGGNGTSQFLTLRGMGQNSVDIKVDNAYSDSQILYHQGRFIVDPALVKVVSVQKGAGSASAGIGATNGAIIAKTVDAQDLLKGLDKNWGVRLNSGFASNNGVSYGASVFGKEGNFDGLFSYNRNDEKDYEAGKGFRNVNGGKTVPYSALDKRSYLAKIGTTFGDDDHRIVLSHMKDQHRGIRTVREEFTVGDKSSRINIDRQAPAYRETTQSNTNLAYTGKNLGFVEKLDANAYVLEKERYSADDSGTGYAGNVKGPNHTRITTRGANFNFDSRLAEQTLLKY...
4AIP_2_k12
2
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8117
P34913
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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6ONW_2_k12
0
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90655273
Q58883
[CH2][Branch1][#Branch2][CH2][NH0][CH2][CH2][OH0][CH2][CH2][Ring1][=Branch1][S@@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H]
OS(O)(O)CCN1CCOCC1
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1O9I_1_k12
0
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657096
B7LNT5
[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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5JIX_3_k12
0
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90655273
O95819
[CH2][Branch1][#Branch2][CH2][NH0][CH2][CH2][OH0][CH2][CH2][Ring1][=Branch1][S@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H]
OS(O)(O)CCN1CCOCC1
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4U41_1_k12
0
-4
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54294271
Q9Y233
[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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MIWTGLLVGFLFGIVLQRGRICFNSAFRDVLLFKDNYLFKLAVFTLALEMILFVLLSQVGLMQMNPKPLNLVGNIIGGFVFGLGMVLAGGCASGVTYRVGEGLTTAWFAALFYGLGAYATKSGAFSWWLSWVGQFKSPLSVEESAYYVKGAGPTISSVLGLNPWIPALVIAALFILWAFGTKTTSRETKFNWKIASVCLALVAGLGFITSTLSGRKYGLGITGGWINLFQGFLTNSPLNWEGLEIVGIILGAGVAAAVAGEFKLRMPKNPVTYLQVGIGGLLMGIGAVTAGGCNIGHFLTGVPQLALSSWLASIFFILGN...
6LEO_1_k12
0
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s1102
Q9Y233
[CH0][Branch2][Ring1][Branch2][NH0][CH1][Branch1][Ring1][OH0][CH3][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH1][NH0][Branch1][C][H][CH1][Ring1][=N][Ring1][#Branch1][=CH1][CH1][=CH0][Branch1][P][NH0][Branch1][C][H][CH1][CH1][=CH1][CH0][Branch1][C][CH3][=CH1][NH0][Ring1][#Branch1][H][CH1][=CH1][Ring2][Ring1][=N]
COC1NC2=CC=CNC2N1c1ccc(NC2C=CC(C)=CN2)cc1
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FTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGE
4P1R_2_k12
1
-9.6
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8172
Q22000
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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APRSVDWREKGYVTPVKNQGQCGSCWAFSATGALEGQMFRKTGRLISLSEQNLVDCSGPQGNEGCNGGLMDYAFQYVQDNGGLDSEESYPYEATEESCKYNPKYSVANDAGFVDIPKQEKALMKAVATVGPISVAIDAGHESFLFYKEGIYFEPDCSSEDMDHGVLVVGYGFESTESDNNKYWLVKNSWGEEWGMGGYVKMAKDRRNHCGIASAASYPTV
8AHV_5_k12
0
-3.7
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679
B8G5D6
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
SdGaFdRdKqMdAaFaPdScGpKlVqElGlCqMwVkQwVkTaCaGdThTaTiLaNiGwLgWaLaDfDqVkViYkCfPfRlHcVsIqCdTdSpEvDqMfLqNpPhNpYsEvDvLsLcIvRvKdSdNqHvNrFiLwViQgAaGpNhVdQtLwRrVfIdGdHwSdMdQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsThPfKaYeKaFfVdRaIdQdPfGlQaTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQmCwAtMqRfPnNlFrTwItKqGdSdFhLdNpGrSrCfGqStVwGtFwNdIdDdYvDgCyViShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTF
7B2U_1_k12
0
-2
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s206
P27463
[P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Branch1][C][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][C@@H1][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch2][Ring1][Ring2][NH0][CH2][CH0][Branch1][#Branch2][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=OH0][=CH...
NC(=O)C1=CC=CN([C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](N4CNC5=C(N)NCNC54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C1
SdLaPdLpKaPaRaEeFfGaFwFaIaDqGnEdWgRhAhGaKdDqFwFdDfRaSfSqPlAfHfDrVhPtVhThRtIyPhRaCdTfRlEvDlLlDvErAlVlAvAlAqRqRvAcFlEvNvGlSvWqAlGvLdAqAlAqDvRlAlAqVlLlLlKqAlAlGvLvLlRvEvRcRlDqDvIlAlYvWlElVcLrElNfGfKwPaIsSlQvAsKsGvElIsDvHlClIsAvClFsEnMlAlAsGvAlAlRnMvLvHaGwDaTwFdNpNpLpGdEdGfLkFtGkMtVkLgRwEaPfIlGaVeVeGeLeIeTePeWsNlFnPqFqMnIv...
SLPLKPREFGFFIDGEWRAGKDFFDRSSPAHDVPVTRIPRCTREDLDEAVAAARRAFENGSWAGLAAADRAAVLLKAAGLLRERRDDIAYWEVLENGKPISQAKGEIDHCIACFEMAAGAARMLHGDTFNNLGEGLFGMVLREPIGVVGLITPWNFPFMILCERAPFILASGCTLVVKPAEVTSATTLLLAEILADAGLPKGVFNVVTGTGRTVGQAMTEHQDIDMLSFTGSTGVGKSCIHAAADSNLKKLGLELGGKNPIVVFADSNLEDAADAVAFGISFNTGQCAVSSSRLIVERSVAEKFERLVVAKMEKIRVGDP...
7W5K_1_k12
1
-10
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8117
P36837
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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GMEQLQKRKIYDTTASNASTGILNGKSSNVLNWDDVRFSWAYPLYKNMLANFWTPFEINMSHDAKQFPTLTETEQEAFKKIIGLLAFLDSVQTDYSMRAAEYLTDSSLAALMSVLSFQEVVHNQSYSYVLSSLVPKATQDEIFEYWKHDDVLKERNEFIIDGYEKFVDNPTPKTFLESIVYDVILEGLNFYSGFAFFYNLARNQKMVSTSTMINYINRDEQLHVYLFTNIFKELLVEFPELNTEETKTFVKTTLMKAADLEKDWFRYIIGDKIPGINPEDMETYISFIANKRAVQLGMEKPYPEIKHNPMKWI
2RCC_2_k12
0
-3.4
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9882979
P29473
[C@@H1][Branch1][=Branch1][NH0][Branch1][C][CH3][H][CH2][CH2][C@@H1][Branch1][#C][CH0][=CH1][CH1][=CH0][Branch1][C][ClH0][CH0][Branch1][C][ClH0][=CH1][Ring1][Branch2][CH0][=CH0][Ring1][P][CH1][=CH1][CH1][=CH1][Ring1][=Branch1]
CN[C@@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
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GSQGERETWGKKVDFLLSVIGYAVDLGNVWRFPYICAQNGGGAFLLPYTIMAIFGGIPLFYMELALGQYHRNGCISIWRKICPIFKGIGYAICIIAFYIASYYNTIMAWALYYLISSFTDQLPWTSCKNSWNTGNCTNYFSEDNITWTLHSTSPAEEFYTRHVLQIHRSKGLQDLGGISWQLALCIMLIFTVIYFSIWKGVKTSGKVVWVTATFPYIALSVLLVRGATLPGAWRGVLFYLKPNWQKLLETGVWIDAAAQIFFSLGPGFGVLLAFASYNKFNNNCYQDALVTSVVNCMTSFVSGFVIFTVLGYMAEMRNED...
6AWO_1_k12
1
-9.4
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176
P0DTC1
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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VQIQFGLINCGNKYLTAEAFGFKVNASASSLKKKQIWTLEQPPDEAGSAAVCLRSHLGRYLAADKDGNVTCEREVPGPDCRFLIVAHDDGRWSLQSEAHRRYFGGTEDRLSCFAQTVSPAEKWSVHIAMHPQVNIYSVTRKRYAHLSARPADEIAVDRDVPWGVDSLITLAFQDQRYSVQTADHRFLRHDGRLVARPEPATGYTLEFRSGKVAFRDCEGRYLAPSGPSGTLKAGKATKVGKDELFALEQSCAQVVLQAANERNVSTRQGMDLSANQDEETDQETFQLEIDRDTKKCAFRTHTGKYWTLTATGGVQSTASS...
6I12_2_k12
0
-3.2
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4369116
173326
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C[C@H](O)[C@H](O)[C@H]1CNC2=C(N1)C(=O)NC(N)N2
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7TS9_3_k12
2
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753
P21890
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4ZFL_1_k12
0
-3.1
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5288834
P15034
[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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2BWT_1_k12
0
-4.8
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12530
Q8DIF8
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CCCCCCCCCCCCC(=O)O
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5WS3_1_k12
0
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64689
P12497
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OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
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2D3N_1_k12
0
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90797758
Q8BHN3
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COC(=O)C[C@H]1C=C(c2ccc(O)cc2)NO1
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1LJT_1_k12
1
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174
P0DOX7
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3FNK_2_k12
0
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