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
8172
P00396
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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RPTLPIPDLLTTDARNRIQLTIGAGQSTFGGKTATTWGYNGNLLGPAVKLQRGKAVTVDIYNQLTEETTLHWHGLEVPGEVDGGPQGIIPPGGKRSVTLNVDQPAATCWFHPHQHGKTGRQVAMGLAGLVVIEDDEILKLMLPKQWGIDDVPVIVQDKKFSADGQIDYQLDVMTAAVGWFGDTLLTNGAIYPQHAAPRGWLRLRLLNGCNARSLNFATSDNRPLYVIASDGGLLPEPVKVSELPVLMGERFEVLVEVNDNKPFDLVTLPVSQMGMAIAPFDKPHPVMRIQPIAISASGALPDTLSSLPALPSLEGLTVRK...
2FQG_2_k12
0
-3.6
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174
P08144
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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2EVE_1_k12
0
-2.3
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s673
P00742
[CH2][Branch1][N][S@@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H][CH2][CH2][N@@+1][Branch1][C][CH3][Branch1][C][CH3][CH3]
C[N+](C)(C)CCCS(O)(O)O
SdNaKeCwDaVeVeVeVeGaGlGaIlSlGsMlAlAlAqKvLvLlHvDvSvGpLtNgVyVfVyLfEhAqRaDqRaVhGhGfRqTwYdTwLdRaNdQpKlVqKnYiVdDtLqGgGfSwYwVaGaPfTpQlNqRlIlLvRvLlAcKvEvLlGvLwEdTkYdKfVfNfEpVqEfRwLaIwHeHqVdKpGqKaStYdPtFhRdGdPqFdPdPdVdWdNpPpIqTqYrLlDlHlNlNqFvWqRvTvMlDqDvMqGlRvEqIaPaSlDqAaPnWlKpArPpLcAsEqEvWqDlNqMaTfMqKvErLvLlDvKvLrCgWpTdEpSvAn...
SNKCDVVVVGGGISGMAAAKLLHDSGLNVVVLEARDRVGGRTYTLRNQKVKYVDLGGSYVGPTQNRILRLAKELGLETYKVNEVERLIHHVKGKSYPFRGPFPPVWNPITYLDHNNFWRTMDDMGREIPSDAPWKAPLAEEWDNMTMKELLDKLCWTESAKQLATLFVNLCVTAETHEVSALWFLWYVKQCGGTTRIISTTNGGQERKFVGGSGQVSERIMDLLGDRVKLERPVIYIDQTRENVLVETLNHEMYEAKYVISAIPPTLGMKIHFNPPLPMMRNQMITRVPLGSVIKCIVYYKEPFWRKKDYCGTMIIDGEE...
7B0Z_3_k12
0
-3.4
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753
P40943
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
HdLeTkMePwYdVwMdPdGaDaGaEaVaVaGaVqGqEdPwViAkIiRfFiDpEdNfIfApDqRlGvAqAqEqKvAqIkKdIkTaTkNvPvPgVaEdGkAaFwYaWdLlNdNrRtEmViRtWiRdPgEqHdFgWhKdPaGfTmAkVmDkViAkVrNrTfYaGqVgDdLrGdEpGpMyFgGyEpDgNiVdQiThHiFyTgIyGhDwEaVwIeAwTeAqDeDvNvTqKqIkLtTfViRdVtNnGnEhVtVdKdSiMfPfTwSaMfGaKaDlSvTqPgTaAaNfGaIkYwIwVwGdSdRwYdKcHwIdIqMpDvRnTdDiVwDg...
HLTMPYVMPGDGEVVGVGEPVAIRFDENIADRGAAEKAIKITTNPPVEGAFYWLNNREVRWRPEHFWKPGTAVDVAVNTYGVDLGEGMFGEDNVQTHFTIGDEVIATADDNTKILTVRVNGEVVKSMPTSMGKDSTPTANGIYIVGSRYKHIIMDRTDVDWATQISYSGVFVHSAPWSVGAQGHTNTSHGCLNVSPSNAQWFYDHVKRGDIVEVVNTVGGTLPGIDGLGDWNIPWDQWRAGNAKA
4GSQ_1_k12
0
-2.8
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6503
P00183
[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
NdAvNqLfAaPpLdPdPpHqVfPdEpHvLqVeFdDaFaDdMqYfNcPqSpNvLqSlAvGpVvQlEvAsWlAcVvLcQvEdSvNpVhPdDqLkVgWwThRrCgNqGpGiHfWiIeAgTqRaGlQvLqIlRqEvAlYqEaDcYcRvHfFfSaSqElCqPwFaIgPpRsEvAlGsEpAlYqDdFfIaPpTrSnMgDdPpPpEvQrRpQlFgRvAvLlAvNlQvVlVqGpMpPvVnVlDvKvLcElNvRvIlQlEvLvAlCqSvLlIqElSvLcRlPlQvGqQkCdNfFcTlEvDsYpAlEqPvFrPlIqRvIsFlMcLvLlAq...
NANLAPLPPHVPEHLVFDFDMYNPSNLSAGVQEAWAVLQESNVPDLVWTRCNGGHWIATRGQLIREAYEDYRHFSSECPFIPREAGEAYDFIPTSMDPPEQRQFRALANQVVGMPVVDKLENRIQELACSLIESLRPQGQCNFTEDYAEPFPIRIFMLLAGLPEEDIPHLKYLTDQMTRPDGSMTFAEAKEALYDYLIPIIEQRRQKPGTDAISIVANGQVNGRPITSDEAKRMCGLLLVGGLDTVVNFLSFSMEFLAKSPEHRQELIERPERIPAACEELLRRFSLVADGRILTSDYEFHGVQLKKGDQILLPQMLSGL...
1T87_1_k12
0
-4
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174
P31947
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
AdDdKdHpEvVlLvLlRlMlRlAvIvElLlLcAqYpWpEvGqRfLdVaTlTvRvLvMcNvWqFpGvLdSdRsQvQvAsSvAvDsIvKvRcYcNcTvLvYpNpPpDvAqLwIdHqDdPvSvVvKgGgYiVgPgKdApSpFhQdPdVrLsTdTdApHdIcNvEsYvLvNvMsLlScGvLrVpSpEpSlHvAdLqIwAdMpPsEdPpNpLdAtAdVgQhLdPrDdRdSqVaRdPpElVlIcRvEvVqLvRvAlCqRvNvQqSfTkLkKwMwIwYfAaSdMpQvNrPrQdWiHdEiRwIiIwSrPfHhTdLwVdYdTlGrFhRf...
ADKHEVLLRMRAIELLAYWEGRLVTTRLMNWFGLSRQQASADIKRYNTLYNPDALIHDPSVKGYVPKASFQPVLTTAHINEYLNMLSGLVSESHALIAMPEPNLAAVQLPDRSVRPEVIREVLRACRNQSTLKMIYASMQNPQWHERIISPHTLVYTGFRWHVRAYCHQSKQFKDFLLSRIDRTPVVVAIESVDPAQDQQWHEEIVLTLIPNPKLNSSQQALVEKDFGMPDGRLQIPVKKALAHYTLQRYQTAITLAEAEDALKYPLVLQRSDIEKL
7T8K_1_k12
0
-2.4
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s577
Q5UQ13
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CC1=C(c2cc(O)cc([C@@H](O)c3ccccc3)c2)C(C)NO1
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4J0S_2_k12
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5733
P52895
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Cc1cc(CC(=O)O)n(C)c1C(=O)c1ccc(Cl)cc1
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4JQ3_1_k12
1
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174
Q6JHU9
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5PBD_1_k12
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12389
P02945
[CH2][Branch1][#Branch1][CH2][CH2][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCCCC
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ITGRPEWIWLALGTALMGLGTLYFLVKGMGVSDPDAKKFYAITTLVPAIAFTMYLSMLLGYGLTMVPFGGEQNPIYWARYADWLFTTPLLLLDLALLVDADQGTILALVGADGIMIGTGLVGALTKVYSYRFVWWAISTAAMLYILYVLFFGFTSKAESMRPEVASTFKVLRNVTVVLWSAYPVVWLIGSEGAGIVPLNIETLLFMVLDVSAKVGFGLILLRSRAIFGEAE
5B6X_9_k12
0
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2724967
Q61420
[CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][=CH1][CH1][=CH0][Branch1][C][FH0][CH1][=CH0][Ring1][O][NH0][Branch1][C][H][H]
Nc1cc(F)ccc1C(=O)O
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HHMSEATLLSYTKKLLASPPQLSSTDLHDALLVILSLLQKCDTNSDESLSIYTKVSSFLTALRVTKLDHKAEYIAEAAKAVLRHSDLVDLPLPVILDIVGTGGDGQNTFNVSTSAAIVASGIQGLKICKHGNKDLIGTLGCDMFKVNSSTVPKLWPDNTFMFLLAPFFHHGMGHVSKIRKFLGIPTVFNVLGPLLHPVSHVNKRILGVYSKELAPEYAKAAALVYPGSETFIVWGHVGLDEVSPIGKTTVWHIDPKTFQLEPSMFGLEEHELSKCASYGPKENARILKEEVLSGKYHLGDNNPIYDYILMNTAVLYCLSQ...
7DSR_1_k12
0
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12000813
P28067
[C@@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH2][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][#Branch2][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH3][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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DTICIGYHANNSTDTVDTVLEKNVTVTHSVNLLEDSHNGKLCKLKGIAPLQLGKCNIAGWLLGNPECDLLLTASSWSYIVETSNSENGTCYPGDFIDYEELREQLSSVSSFEKFEIFPKTSSWPNHETTGVTAACSYAGASSFYRNLLWLTKKGSSYPKLSKSYVNNKGKEVLVLWGVHHPPTGTEQQSLYQNADAYVSVGSSKYNRRFTPEIAARPKVRGLASRMNYYWTLLEPGDTITFEATGNLIAPWYAFALNRGSGSGIITSDAPVHDCNTKCQTPHGAINSSLPFQNIHPVTIGECPKYVRSTKLRMATGLRNI...
5VMJ_1_k12
2
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8117
P02945
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OCCOCCO
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6HNI_2_k12
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s17
P60175
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OCCN1CCN(CCS(O)(O)O)CC1
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5AO9_5_k12
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5232593
Q15637
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4FXX_2_k12
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s517
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174
P04629
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6NFF_1_k12
0
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174
P26613
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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DVLAKELEDVNKWGLHVFRIAELSGNRPLTVIMHTIFQERDLLKTFKIPVDTLITYLMTLEDHYHADVAYHNNIHAADVVQSTHVLLSTPALEAVFTDLEILAAIFASAIHDVDHPGVSNQFLINTNSELALMYNDSSVLENHHLAVGFKLLQEENCDIFQNLTKKQRQSLRKMVIDIVLATDMSKHMNLLADLKTMVETKKVTSSGVLLLDNYSDRIQVLQNMVHCADLSNPTKPLQLYRQWTDRIMEEFFRQGDRERERGMEISPMCDKHNASVEKSQVGFIDYIVHPLWETWADLVHPDAQDILDTLEDNREWYQST...
6F8R_2_k12
0
-2.9
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753
P16404
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7TVB_2_k12
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s601
Q93YV9
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2PD9_1_k12
1
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444205
P41182
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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1IVG_2_k12
0
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9816401
P00734
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4CJN_1_k12
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174
P37487
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7C0Y_3_k12
0
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5288845
P63086
[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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3GM6_1_k12
0
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s80
P07900
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4EFU_1_k12
1
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444205
P05979
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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3N8X_2_k12
0
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753
Q5ZLK4
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
EdIfTdCfQdEwNaLpPpFgTdClGlNpTlDvArLfNfScSvSlFdSdSpDlFfIfFeGaVaAeSdSeAcYfQwIaEaGaTcIpGqRfGaLaNfIlWqDvGvFlTlHvRlYpPqNlKlSqGaPvDvHsGfNgGsDhTcTwClDnScFlSvYqWlQvKqDlIlDvVlLcDlElLlNvAgTqGeYyReFySeIqAqWlSrRnIfIvPvRlGlKaRpSvRvGdVtNrEvKvGsIlDvYsYvHvGvLsIlSvGsLcIvKvKsGnIhTaPyFaVyTeLhFdHpWpDgLhPrQvTnLcQcDvEvYpEnGaFlLlDdPlQvInIqDv...
EITCQENLPFTCGNTDALNSSSFSSDFIFGVASSAYQIEGTIGRGLNIWDGFTHRYPNKSGPDHGNGDTTCDSFSYWQKDIDVLDELNATGYRFSIAWSRIIPRGKRSRGVNEKGIDYYHGLISGLIKKGITPFVTLFHWDLPQTLQDEYEGFLDPQIIDDFKDYADLCFEEFGDSVKYWLTINQLYSVPTRGYGSALDAPGRCSPTVDPSCYAGNSSTEPYIVAHHQLLAHAKVVDLYRKNYTHQGGKIGPTMITRWFLPYNDTDRHSIAATERMKEFFLGWFMGPLTNGTYPQIMIDTVGERLPSFSPEESNLVKGSY...
1E6S_4_k12
0
-2.5
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753
P26361
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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DPAPRLAGPPVFGGPGNDAFDLAPVRSTGREMLRFDFPGVSIGAAHYEEGPTGATVIHIPAGARTAVDARGGAVGLSGGYDFNHAICLAGGAGYGLEAGAGVSGALLERLEYRTGFAELQLVSSAVIYDFSARSTAVYPDKALGRAALEFAVPGEFPQGRAGAGMSASAGKVDWDRTEITGQGAAFRRLGDVRILAVVVPNPVGVIVDRAGTVVRGNYDAQTGVRRHPVFDYQEAFAEQVPPVTEAGNCTISAIVTNVRMSPVELNQFAKQVHSSMHRGIQPFHTDMDGDTLFAVTTDEIDLPTTRLSVNATALGAIASE...
7YU1_1_k12
0
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12000813
P04850
[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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1Z4X_3_k12
2
-6.8
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4613900
P25774
[CH2][Branch1][N][CH0][=CH1][CH1][=CH0][Branch1][C][ClH0][CH1][=CH1][Ring1][#Branch1][SH0][CH0][=Branch1][=Branch1][=N+1][Branch1][C][H][H][NH0][Branch1][C][H][H]
NC(=[NH2+])SCc1ccc(Cl)cc1
SdTkGfSkAwTkTwTaPqIlDdSqLlDsDqAfYiIwTtPwVkQfIwGaTvPvAtQdTiLfNtLaDtFeDkTlGvSaSwDaLaWeVfFeSaSpElTaTdApSvElVaDdGqQgTrIhYdTyPqSvKpSgTpTfAkKdLfLpSpGpAkTkWfSkIdSaYdGlDvGrSwSiSwSiGaDgVwYiTwDtTwVmSdVgGrGhLqTiVfTgGrQaAiVyEhSyAtKhKyVtSdSnSvFvTsEvDrSnTrIhDgGtLyLqGyLnAfFaSqTvLrNaTgVmSpPpTdQgQgKgTgFpFlDrNrArKqAvSvLaDcSaPsVkFwTkAdDa...
STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGA...
4Y35_2_k12
2
-5.7
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753
Q06AA4
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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NPSARIMTFYPTMEEFRNFSRYIAYIESQGAHRAGLAKVVPPKEWKPRASYDDIDDLVIPAPIQQLVTGQSGLFTQYNIQKKAMTVREFRKIANSDKYCTPRYSEFEELERKYWKNLTFNPPIYGADVNGTLYEKHVDEWNIGRLRTILDLVEKESGITIEGVNTPYLYFGMWKTSFAWHTEDMDLYSINYLHFGEPKSWYSVPPEHGKRLERLAKGFFPGSAQSCEAFLRHKMTLISPLMLKKYGIPFDKVTQEAGEFMITFPYGYHAGFNHGFNCAESTNFATRRWIEYGKQAVLCSCRKDMVKISMDVFVRKFQPER...
6H8P_1_k12
0
-3.7
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146673476
O60885
[CH0][=CH0][CH0][=Branch1][Branch2][=CH1][CH1][=CH0][Ring1][=Branch1][OH0][CH3][CH0][=Branch1][C][=OH0][NH0][Branch1][C][CH3][CH0][Ring1][N][=CH1][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][CH3][CH0][Branch1][Ring2][OH0][CH2][CH3][=CH0][Ring1][O][OH0][Ring2][Ring1][#Branch2]
CCOc1c(OC)ccc2c1Oc1c(OC)ccc3c1C(=C2)N(C)C3=O
NdPdPdPdPdEdTlSaNdPvNpKqPdKfRdQdTdNqQqLlQvYcLcLqRpVpVqLlKvTvLlWcKpHdQpFlAqWvPvFqQqQdPwVdDdAcVvKvLvNvLnPpDcYlYcKvIfIqKvTpPtMaDgMsGvTsIlKnKsRnLsEvNvNsYvYdWpNdApQvEvCsIvQvDrFlNvTsMnFlTvNsCqYcIrYvNdKdPpGpDdDpInVnLvMsAsEvAvLsEvKvLsFnLcQvKsIvNvEdLgPdTd
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6KEC_2_k12
1
-7.9
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s600
Q5SJP8
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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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ARTGAEYIEALKTRPPNLWYKGEKVEDPTTHPVFRGIVRTMAALYDLQHDPRYREVLTYEEEGKRHGMSFLIPKTKEDLKRRGQAYKLWADQNLGMMGRSPDYLNAVVMAYAASADYFGEFAENVRNYYRYLRDQDLATTHALTNPQVNRARPPSGQPDPYIPVGVVKQTEKGIVVRGARMTATFPLADEVLIFPSILLQAGSEKYALAFALPTSTPGLHFVCREALVGGDSPFDHPLSSRVEEMDCLVIFDDVLVPWERVFILGNVELCNNAYGATGALNHMAHQVVALKTAKTEAFLGVAALMAEGIGADVYGHVQEK...
2YYL_1_k12
1
-11.2
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753
P0DOX5
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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EVQLVESGGGLVKAGGSLILSCGVSNFRISAHTMNWVRRVPGGGLEWVASISTSSTYRDYADAVKGRFTVSRDDLEDFVYLQMHKMRVEDTAIYYCARKGSDRLSDNDPFDAWGPGTVVTVSPASTKGPSVFPLAPSSKSTSGGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEP
3OAZ_1_k12
0
-3.4
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s324
P38585
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NC1=C2NCN([C@@H]3O[C@@H](CO[P@@](=O)(O)O[P@@](=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]3O)C2NCN1
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MYTFVVRDENSSVYAEVSRLLLATGQWKRLRKDNPRFNLMLGERNRLPFGRLGHEPGLVQLVNYYRGADKLCRKASLVKLIKTSPELSCTWFPESYVIYPTNLTDEREVFLAAYNRRREGREGNVWIALISSEASELLDFIDEQGQVHVIQKYLEKPLLLEPGHRKFDIRSWVLVDHLYNIYLYREGVLRTSSEPYNSANFQDKTCHLTNHCIQKNYGRYEEGNEMFFEEFNQYLMDALNTTLENSILLQIKHIIRSCLMCIEPAISTKHLHYQSFQLFGFDFMVDEELKVWLIEVNGAPACAQKLYAELCQGIVDVAIS...
4TV8_3_k12
1
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P0A444
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8IR9_2_k12
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Q5REY6
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CCOC(=O)c1ccc2c(c1)SC(N)N2
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3KID_1_k12
2
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76003244
P11838
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH1][=CH1][OH0][H]
OC=COCCO
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6FG8_2_k12
0
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8172
Q9H0S4
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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3BER_1_k12
0
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s181
P00734
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7V1B_3_k12
1
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120223933
P26354
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8TD1_1_k12
1
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s582
P15121
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1Z8A_1_k12
1
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444205
P03420
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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ENITEEFYQSTCSAVSKGYLSALRTGWYTSVITIELSNIKENKCNGTDAKVKLIKQELDKYKNAVTELQLLMQPAT
6OUS_2_k12
0
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174
P01008
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
SdGaPwVaPfSdRaAaRpVpYlTgDcVlNvTvHpRpPdRvEvYlWaDvYlEvSpHdVdVdEdWaGdNdQpDvDqYkQdLfVdRaKwLdGqRaGdKpYfSwEtVkFtEwAiIaNrInTvNpNrEdKiVkViVkKtIwLtKdPdVdKdKvKsKlIvKsRfElIvKsIlLqEvNlLcRpGpGaPqNqIaIwThLfApDgIwVhKaDdPpVvSvRrTtPiAmLtViFtEhHdVfNpNaTdDqFpKvQvLvYlQlTvLdTfDlYvDlIlRlFqYvMlYlErIvLlKsAvLlDvYsCsHvSnMsGqIkMaHqRqDaVdKdPsHvNq...
SGPVPSRARVYTDVNTHRPREYWDYESHVVEWGNQDDYQLVRKLGRGKYSEVFEAINITNNEKVVVKILKPVKKKKIKREIKILENLRGGPNIITLADIVKDPVSRTPALVFEHVNNTDFKQLYQTLTDYDIRFYMYEILKALDYCHSMGIMHRDVKPHNVMIDHEHRKLRLIDWGLAEFYHPGQEYNVRVASRYFKGPELLVDYQMYDYSLDMWSLGCMLASMIFRKEPFFHGHDNYDQLVRIAKVLGTEDLYDYIDKYNIELDPRFNDILGRHSRKRWERFVHSENQHLVSPEALDFLDKLLRYDHQSRLTAREAMEH...
7AYA_1_k12
0
-2.1
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118988378
Q76LV2
[CH0][=Branch2][Ring1][O][=CH1][CH0][=CH1][CH0][Branch1][S][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH0][Branch1][C][FH0][CH1][=CH1][Ring1][#Branch1][=CH1][CH1][=CH1][Ring1][#C][Branch1][=N][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ring1][Branch2][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ri...
Oc1ccc(C(=Cc2cccc(Nc3ccc(F)cc3)c2)c2ccc(O)cc2)cc1
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SLALSLTADQMVSALLDAEPPILYSEYRPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKCKNVVPLSDLLLEMLDAHR
5DP0_1_k12
1
-12.3
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62551
Q8DPI2
[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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HMIYAGILAGPKQFLELGDRPILIHTIEKFVLEPSIEKIVVGVHGDWVSHAEDLVDKYLPLYKERIIITKGGADRNTSIKNIIEAIDAYRPLTPEDIVVTHDSVRPFITLRMIQDNIQLAQNHDAVDTVVEAVDTIVESTNGQFITDIPNRAHLYQGQTPQTFRCKDFMDLYGSLSDEEKEILTDACKIFVIKGKDVALAKGEYSNLKITTVTDLKIAKSMIE
2VSH_3_k12
0
-3.3
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8117
Q57127
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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4HQZ_2_k12
0
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444885
P29474
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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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NIEVLNLVTGPDSITTIELYLNTRMGQNDESKDNYGYSEKVTVANSSDQDKPTSGEIPTYSTARINLPMLNEDLTCNTLTMWEAVSVKTEVVGVSSLVNVHMATKRMYDDKGIGFPVEGMNFHMFAVGGEPLELQFLTGNYRTDYSANDKLVVPPIKHQSTQGLNPHYKQKLTKDGAFPVECWCPDPSKNENTRYYGSYTGGQSTPPVLQFTNTVTTVLLDENGVGPLCKGDGLYVSCCDIVGFLVGKDGDMQYRGLPRYFNILLRKRTVRNIEVLNLVTSITTIELYLNTRMGQNDESKDNYGYSEKVTVANSSDQDKP...
4U62_2_k12
2
-5.4
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867
Q5XLE4
[CH2][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH0][=Branch1][C][=OH0][OH0][H]
O=C(O)CC(=O)O
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5ID9_2_k12
0
-4.3
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P06010
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4R53_2_k12
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DSFVAHFREAAPYIRQMRGTTLVAGIDGRLLEGGTLNKLAADIGLLSQLGIRLVLIHGAYHFLDRLAAAQGRTPHYCRGLRVTDETSLGQAQQFAGTVRSRFEAALCGSVSGFARAPSVPLVSGNFLTARPIGVIDGTDMEYAGVIRKTDTAALRFQLDAGNIVWMPPLGHSYGGKTFNLDMVQAAASVAVSLQAEKLVYLTLSDGISRPDGTLAETLSAQEAQSLAEHAASETRRLISSAVAALEGGVHRVQILNGAADGSLLQELFTRNGIGTSIAKEAFVSIRQAHSGDIPHIAALIRPLILLHRSREYLENHISEF...
3D2P_2_k12
1
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1567
A0A0B4J1U3
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
OCCS
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LDSFEILKALKSLDLLKNAPAWWWPNALKFEALLGAVLTQNTKFEAVLKSLENLKNAFILENDDEINLKKIAYIEFSKLAECVRPSGFYNQKAKRLIDLSGNILKDFQSFENFKQEVTREWLLDQKGIGKESADAILCYACAKEVMVVDKYSYLFLKKLGIEIEDYDELQHFFEKGVQENLNSALALYENTISLAQLYARFHGKIVEFSKQKLEL
1PU7_1_k12
0
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s70
P43099
[CH2][C@@][Branch1][C][CH3][Branch1][C][CH3][CH2][C@][C@H1][Branch1][S][C@@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH2][C@H1][Ring1][=C][Ring1][=Branch2][CH2][OH0][CH0][=Branch1][C][=OH0][C@@][Ring1][=C][OH0][CH2][Ring1][Ring1]
CC1(C)C[C@H]2C[C@H](C(=O)O)[C@@H]3COC(=O)[C@]4(CO4)[C@]23C1
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TDLPRLPFDNPDIMGIAPQMLALQKEGPIARVGTAGEDAWLVTRYDEVRTLLADRRLRLSNPNPQPSAKSAARAFMVALAAGDDHETEPARHAQMRSLLIPRFSTRRLRLMKTRIEHHVDELLDQLAASAPPVDLHRVLSFRLPTMVVCDLLGVPLADRERFGQWARGTFDQSDNEHSANTFQQVVDYMLELVARKRVEPGDDILSELIAEKDGALSDADIAHLGNAVLLFGYETTIVRIDLGTLLLLRNPVQRAQLAEDPGLAPAAVEEILRLGVGGKGSNALIPRYAHGDITVGETVIRTGDAVMLAIGAANYDDRAF...
5L1U_1_k12
1
-7.7
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753
G3XD61
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7W0K_2_k12
0
-4.1
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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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MVLYFIGLGLYDERDITVKGLEIAKKCDYVFAEFYTSLMAGTTLGRIQKLIGKKIRVLSREDVELNFENIVLPLAKENDVAFLTPGDPLVATTHAELRIRAKRAGVESYVIHAPSIYSAVGITGLHIYKFGKSATVAYPEGNWFPTSYYDVIKENAERGLHTLLFLDIKAEKRMYMTANEAMELLLKVEDMKKGGVFTDDTLVVVLARAGSLNPTIRAGYVKDLIREDFGDPPHILIVPGKLHIVEAEYLVEIAGAPREILRVNV
2DXW_2_k12
0
-2.2
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753
Q99640
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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2R61_5_k12
0
-3.8
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753
Q59523
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OCC(O)CO
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8B9M_1_k12
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440101
Q87GY4
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3UPT_1_k12
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445184
P29475
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OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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PIPIDCRMSPWSEWSECDPCLKQRFRSRSILAFGQFNGKSCVDVLGDRQGCEPTQECEEIQENCGNDFQCETGRCIKRRLLCNGDNDCGDYSDENDCDDDPRTPCRDRVAEESELGLTAGYGINILGMEPLRTPFDNEFYNGLCDRVRDEKTYYRKPWNVVSLIYETKADKSFRTENYDEHLEVFKAINREKTSNFNADFALKFSATEVPEFKFSYFMGKNFRRLSSYFSQSKKMFVHLRGVVQLGRFVMRNRDVVLRSTFLDDVKALPTSYEKGEYFGFLETYGTHYSTSGSLGGQYEIVYVLDKASMKEKGVDLNDVK...
6CXO_1_k12
0
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64689
P52789
[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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DQVQKVDQYLYHMRLSDETLLEISKRFRKEMEKGLGATTHPTAAVKMLPTFVRSTPDGTEHGEFLALDLGGTNFRVLWVKVVEMENQIYAIPEDIMRGSGTQLFDHIAECLANFMDKLQIKDKKLPLGFTFSFPCHQTKLDESFLVSWTKGFKSSGVEGRDVVALIRKAIQRRGDFDIDIVAVVNDTVGTMMTCGYDDHNCEIGLIVGTGSNACYMEEMRHIDMVEGDEGRMCINMEWGAFGDDGSLNDIRTEFDQEIDMGSLNPGKQLFEKMISGMYMGELVRLILVKMAKEELLFGGKLSPELLNTGRFETKDISDIE...
2NZT_1_k12
2
-6.7
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s561
P19549
[C@@H1][Branch2][Ring1][=N][NH0][Branch2][Ring1][Branch2][CH0][=Branch1][C][=OH0][CH0][Branch1][S][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH0][Branch1][C][ClH0][CH1][=CH1][Ring1][#Branch1][=OH0][H][Branch1][#Branch2][C@@H1][CH2][CH2][CH2][CH2][NH0][Ring1][=Branch1][H][C@H1][NH0][Branch1][C][H][CH0][Branch1][C][CH3][=CH0]...
CC1=C(CO)S[C@@H]([C@H](NC(=O)C(=O)Nc2ccc(Cl)cc2)[C@@H]2CCCCN2)N1
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4DKU_3_k12
1
-8.5
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8172
P02829
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
MdTkFdVfAaLcYaDfYdEdAdRpTdEpTpDdLdSgFdKhKgGgEdRiLdQdIdVdNdNdTdEqGdDdWkWdLwAdHaSdLpTvTpGrRdTiGgYiIgPrSvNvYvVdAdPdSd
MTFVALYDYEARTETDLSFKKGERLQIVNNTEGDWWLAHSLTTGRTGYIPSNYVAPS
4OMQ_2_k12
0
-3.3
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753
P22557
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][OH0][H]
OCC(O)CO
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HHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK
3K34_1_k12
0
-2.7
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439276
Q6RUF5
[CH2][Branch1][O][OH0][P@@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][C@H1][Branch1][Ring2][CH2][OH0][H][OH0][H]
O=P(O)(O)OC[C@@H](O)CO
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3LC2_1_k12
0
-4.6
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753
Q2SWT6
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4YS8_1_k12
0
-2.8
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s756
A8DS38
[C@@H1][Branch2][Ring1][Branch1][NH0][Branch1][P][CH0][=Branch1][C][=OH0][C@H1][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][OH0][H][H][Branch1][#Branch1][CH2][C@@H1][Branch1][C][CH3][CH3][CH0][Branch2][Ring1][#Branch2][NH0][Branch1][C][H][CH2][CH2][CH2][CH2][NH0][Branch1][=C][CH0][Branch1][=Branch1][NH0][Bra...
CC(C)C[C@@H](NC(=O)[C@@H](O)CC(=O)O)C(=O)NCCCCNC(N)=[NH2+]
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LPEHVDWRAKGAVIPLKNQGKCGSCWAFSTVTTVESINQIRTGNLISLSEQQLVDCSKKNHGCKGGYFDRAYQYIIANGGIDTEANYPYKAFQGPCRAAKKVVRIDGCKGVPQCNENALKNAVASQPSVVAIDASSKQFQHYKGGIFTGPCGTKLNHGVVIVGYGKDYWIVRNSWGRHWGEQGYTRMKRVGGCGLCGIARLPFYPTKALPEHVDWRAKGAVIPLKNQGKCGSCWAFSTVTTVESINQIRTGNLISLSEQQLVDCSKKNHGCKGGYFDRAYQYIIANGGIDTEANYPYKAFQGPCRAAKKVVRIDGCKGVP...
3BCN_2_k12
2
-6.2
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s470
P49759
[CH0][=CH0][Branch1][#C][CH1][=CH1][CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][=CH1][Ring1][#Branch2][CH0][=CH1][NH0][Branch1][C][H][CH1][=CH1][CH0][Ring1][#Branch1][=CH0][Branch1][S][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH1][CH0][Branch1][C][ClH0][=CH1][Ring1][#Branch1][NH0][Ring2][Ring1][N][H]
O=C(O)c1ccc2c(c1)NC(Nc1cccc(Cl)c1)=C1C=CNC=C12
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LICQSGDVLSARYEIVDTLGEGAFGKVVECIDHKAGGRHVAVKIVKNVDRYCEAARSEIQVLEHLNTTDPNSTFRCVQMLEWFEHHGHICIVFELLGLSTYDFIKENGFLPFRLDHIRKMAYQICKSVNFLHSNKLTHTDLKPENILFVQSDYTEAYNPKRDERTLINPDIKVVDFGSATYDDEHHSTLVSTRHYRAPEVILALGWSQPCDVWSIGCILIEYYLGFTVFPTHDSKEHLAMMERILGPLPKHMIQKTRKRKYFHHDRLDWDEHSSAGRYVSRACKPLKEFMLSQDVEHERLFDLIQKMLEYDPAKRITLRE...
6KHD_1_k12
1
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O94804
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OCC(O)CO
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753
P55201
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6RVM_1_k12
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174
Q04771
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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DITLLECVGKGRYGEVWRGSWQGENVAVKIFSSRDEKSWFRETELYNTVMLRHENILGFIASDMTSRHSSTQLWLITHYHEMGSLYDYLQLTTLDTVSCLRIVLSIASGLAHLHIEIFGKPAIAHRDLKSKNILVKKNGQCCIADLGLAVMHSQSTNQLDVGNNPRVGTKRYMAPEVLDETIQVDCFDSYKRVDIWAFGLVLWEVARRMVSNGIVEDYKPPFYDVVPNDPSFEDMRKVVCVDQQRPNIPNRWFSDPTLTSLAKLMKECWYQNPSARLTALRIKKTLTKID
5S7N_3_k12
0
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s205
P11838
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4CPR_1_k12
1
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753
Q02251
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6OYG_1_k12
0
-3.5
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444205
P61628
[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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SLSCDASGVCDGRSRSFTSIPSGLTAAMKSLDLSFNKITYIGHGDLRACANLQVLILKSSRINTIEGDAFYSLGSLEHLDLSDNHLSSLSSSWFGPLSSLKYLNLMGNPYQTLGVTSLFPNLTNLQTLRIGNVETFSEIRRIDFAGLTSLNELEIKALSLRNYQSQSLKSIRDIHHLTLHLSESAFLLEIFADILSSVRYLELRDTNLARFQFSPLPVDEVSSPMKKLAFRGSVLTDESFNELLKLLRYILELSEVEFDDCTLNGLGDFNPSESDVVSELGKVETVTIRRLHIPQFYLFYDLSTVYSLLEKVKRITVENS...
2Z82_1_k12
0
-3.9
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s299
Q06187
[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](O)[C@@H]3O)[C@@H](O)[C@H]2O)C1
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DSQEKVSIEQQLAVESIRKFLNSKTSYDVLPVSYRLIVLDTSLLVKKSLNVLLQNSIVSAPLWDSKTSRFAGLLTTTDFINVIQYYFSNPDKFELVDKLQLDGLKDIERALGVDTASIHPSRPLFEACLKMLESRSGRIPLIDQDEETHREIVVSVLTQYRILKFVALNCRETHFLKIPIGDLNIITQDNMKSCQMTTPVIDVIQMLTQGRVSSVPIIDENGYLINVYEAYDVLGLIKGGIYNDLSLSVGEALMRRSDDFEGVYTCTKNDKLSTIMDNIRKARVHRFFVVDDVGRLVGVLTLSDILKYILLGS
3TE5_1_k12
1
-9.8
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145915892
179989
[CH1][=CH0][Branch2][Ring1][Ring2][CH0][=Branch1][C][=OH0][C@H1][C@H1][Branch1][#Branch1][CH2][CH0][Branch1][C][OH1][=OH0][CH2][CH2][CH2][Ring1][=Branch2][CH1][=CH1][CH0][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][=CH1][Ring2][Ring1][=Branch1]
O=C(O)Cc1ccc(C(=O)[C@@H]2CCC[C@H]2CC(=O)O)cc1
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HGGTILVVTGTGTGVGKTVVCAALASAARQAGIDVAVCKPVQTGTARGDDDLAEVGRLAGVTQLAGLARYPQPMAPAAAAEHAGMALPARDQIVRLIADLDRPGRLTLVEGAGGLLVELAEPGVTLRDVAVDVAAAALVVVTADLGTLNHTKLTLEALAAQQVSCAGLVIGSWPDPPGLVAASNRSALARIAMVRAALPAGAASLDAGDFAAMSAAAFDRNWVAGLVGHGGTILVVTGTGTGVGKTVVCAALASAARQAGIDVAVCKPVQTGTARGDDDLAEVGRLAGVTQLAGLARYPQPMAPAAAAEHAGMALPARDQ...
6NVC_1_k12
1
-8
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64960
P06721
[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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DLKLPRQKVELVAPPFVHAHEQATKQGPKIVEFKLTIEEKKVVIDEKGTTFQAMTFNGSMPGPLMVVHEGDYVETTLVNPATNTMPHNIDFHSATGALGGGALTLINPGEQVVLRWKATKTGVFVYHCAPGGPMIPWHVVSGMNGAVMVLPRDGLNDGKGHALKYDKVYYVGEQDMYVPRDEKGNFKSYDSPGEAFTDTEEMMKKLIPSHVVFNGKVGALTGKNALTANVGENVLIVHSQANRDSRPHLIGGHGDYVWETGKFGNAPEVGLETWFIRGGSAGAAMYKFMQPGIYAYVTHNLIEAADLGATAHFKVEGKWN...
8RYU_1_k12
0
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753
Q9UMX1
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4KMD_1_k12
0
-3.3
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753
O23346
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
MdEpAfPaAeAaVeVfTaGqAcAlKdRfIlGnRvAlIlAvVvKvLsHlQvTvGgYyRqVyVeIyHeYhHeNpSpAvEvAsAsVvSvLsAqDvEvLsNcKvEvRpSnNlTrAyVdVyCdQyAdDdLqTfNdSdNpVcLnPlAvSsClElEvIsIlNvSvCrFcRvArFpGvRhChDqVeLyVeNlNdAdSaAdFfYdPfTaPaLpVvGvKpTdVvEvTsQvVlArErLhIlGrTsNlAaIvAsPvFvLsLnTlMvSsFnAlQvRpQaNlLhSeIyVeNyLeCaDaAlMcVlDvQvPdCdMhArFrSvLsYnNsMvGnKrHv...
MEAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKERSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTPLVGKTVETQVAELIGTNAIAPFLLTMSFAQRQNLSIVNLCDAMVDQPCMAFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEKDKWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA
3BMO_6_k12
0
-3.3
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753
P29475
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
MdCaLqKwLdNaLpLpDnHfViFfArNhPqFeMeNaAdAaGpVpLqCaSaTdEpEvDsLvRvCqMrTlApSfSnSgGrAeLyVeShKhSaCaTfSqAaPaRdDqGfNdPdEpPpRaYwMdAaFdPpLfGwSiIwNgSrMrGgLrPgNhLhGhFlDvFvYvLlKcYcAlSqDpLnHdDdYpSvKsKhPaLyFeLySeIySaGyLqSeVlEvErNvVlAvMsVlRlRvLcAqPvVsAcQvEvKrGvVhLaLyEeLyNeLqScChPhNyVpPpGvKdPhQgVqAlYvDpFlEvAsMvRlTvYsLlQvQsVsScLvAsYnGvLa...
MCLKLNLLDHVFANPFMNAAGVLCSTEEDLRCMTASSSGALVSKSCTSAPRDGNPEPRYMAFPLGSINSMGLPNLGFDFYLKYASDLHDYSKKPLFLSISGLSVEENVAMVRRLAPVAQEKGVLLELNLSCPNVPGKPQVAYDFEAMRTYLQQVSLAYGLPFGVKMPPYFDIAHFDTAAAVLNEFPLVKFVTCVNSVGNGLVIDAESESVVIKPKQGFGGLGGKYILPTALANVNAFYRRCPDKLVFGCGGVYSGEDAFLHILAGASMVQVGTALQEEGPGIFTRLEDELLEIMARKGYRTLEEFRGRVKTIE
3W3O_1_k12
0
-3
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7156966
P02699
[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
MdNcGwTdEdGdPpNfFaYiVaPlFhSdNcKpTvGpVpVdRdSpPlFqEpAaPaQlYcYvLqAdEpPlWvQvFlSvMvLqAlAvYvMlFvLvLlIlMvLqGlFpPvIlNlFvLlTlLlYvVlTlVvQqHwKvKvLlRqTaPlLvNsYlIlLsLnNlLlAsVvAlDlLvFcMqVsFvGqGqFsTvTqTlLnYvTsSsLnHgGrYgFrVpFvGgPqTvGnClNlLsEqGaFlFsAlTqLlGnGlEqIlAlLlWlSsLlVlVvLcAlIvElRlYlVcVvVfCvKvPpMdSpNdFdRdFdGdEsNvHvAsIvMvGsVsAvFvTs...
MNGTEGPNFYVPFSNKTGVVRSPFEAPQYYLAEPWQFSMLAAYMFLLIMLGFPINFLTLYVTVQHKKLRTPLNYILLNLAVADLFMVFGGFTTTLYTSLHGYFVFGPTGCNLEGFFATLGGEIALWSLVVLAIERYVVVCKPMSNFRFGENHAIMGVAFTWVMALACAAPPLVGWSRYIPEGMQCSCGIDYYTPHEETNNESFVIYMFVVHFIIPLIVIFFCYGQLVFTVKEAAAQQQESATTQKAEKEVTRMVIIMVIAFLICWLPYAGVAFYIFTHQGSDFGPIFMTIPAFFAKTSAVYNPVIYIMMNKQFRNCMVTT...
1U19_8_k12
0
-4.6
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s83
P03692
[C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][C@@H1][C@H1][Branch1][=Branch1][C@@H1][Ring1][Branch2][OH0][H][OH0][C@H1][NH0][Ring1][Branch2][CH1][=CH1][CH0][=Branch1][C][=OH0][NH0][Ring1][#Branch1][H]
O=C1C=CN2[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O[C@@H]2N1
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SDVFHLGLTKNDLQGAQLAIVPGDPERVEKIAALMDKPVKLASHREFTSWRAELDGKAVIVCSTGIGGPSTSIAVEELAQLGIRTFLRIGTTGAIQPHINVGDVLVTTASVRLDGASLHFAPMEFPAVADFACTTALVEAAKSIGATTHVGVTASSDTFYPGQERYDTYSGRVVRRFKGSMEEWQAMGVMNYEMESATLLTMCASQGLRAGMVAGVIVNRTQQEIPNHAVKIVVEAARRLLSDVFHLGLTKNDLQGAQLAIVPGDPERVEKIAALMDKPVKLASHREFTSWRAELDGKAVIVCSTGIGGPSTSIAVEELA...
2PGA_1_k12
1
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753
P24472
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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ITGTSTVGVGRGVLGDQKNINTTYSTYYYLQDNTRGNGIFTYDAKYRTTLPGSLWADADNQFFASYDAPAVDAHYYAGVTYDYYKNVHNRLSYDGNNAAIRSSVHYSQGYNNAFWNGSQMVYGDGDGQTFIPLSGGIDVVAHELTHAVTDYTAGLIYQNESGAINEAISDIFGTLVEFYANKNPDWEIGEDVYTPGISGDSLRSMSDPAKYGDPDHYSKRYTGTQDNGGVHINSGIINKAAYLISQGGTHYGVSVVGIGRDKLGKIFYRALTQYLTPTSNFSQLRAAAVQSATDLYGSTSQEVASVKQAFDAVGVK
3FV4_1_k12
0
-3.8
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78225628
P19582
[NH0][Branch1][C][H][Branch1][=N][CH2][CH2][S@][Branch1][C][OH1][Branch1][Ring1][OH0][H][OH0][H][C@@H1][CH2][CH2][CH2][CH2][CH2][Ring1][=Branch1]
OS(O)(O)CCNC1CCCCC1
GdDaSwDqFeVeVeVeAeNaReLdPqIcDpWvKpRgShPpGfGdLpVvTvAlLcEqPvLvLlRvRvRtRqGyAeWyIeGyWaPpGpIdPaDaSdDdEqDdPwIdVcDpGpDsLyViLyYgPhVfRhLdShApDvDlVcAvQqYlYpElGnFcSpNvAqTaLvWpPcLlYlHqDvVnIpVdKpPhIdYaNdRvQvWsWvEvRsYlVvEvVsNlRlRsFsAlEvAsTcSvRvApAhAdRfGlAgTeVyWeVyQeDaYdQsLnQlLqVnPlKqMsLnRcEvLvRhPvDrLyTaIyGeFyFeLhHlIfPhFgPhPaVpEvLsFl...
GDSDFVVVANRLPIDWKRSPGGLVTALEPLLRRRRGAWIGWPGIPDSDEDPIVDGDLVLYPVRLSADDVAQYYEGFSNATLWPLYHDVIVKPIYNRQWWERYVEVNRRFAEATSRAAARGATVWVQDYQLQLVPKMLRELRPDLTIGFFLHIPFPPVELFMQLPWRTEITDGLLGADLVGFHLPGGAQNFLFLARRLVGANTSRASVGVRSKFGEVQIGSRTVKVGAFPISIDSADLDRQARQRSIRQRARQIRAELGNPRRILLGVDRLDYTKGIDVRLQAFAELLAEGRVNREDTVFVQLATPSRERVEAYRLLRDDI...
5K44_1_k12
0
-4.9
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679
P00396
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
SdGaFdRdKqMdAaFdPdScGvKlVqElGlCqMwVkQwVkTaCaGpThTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVnIlCdTdSpEvDcMqLaNpPhNdYsEvDvLsLvIvRpKdSdNqHvNsFmLwViQgArGpNnVdQtLwRgVfIpGdHwSdMdQqNaCrVmLiKiLtKgVtDpTgAtNrPpKsThPfKaYeKdFfVdRaIdQdPfGlQdTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQiCwAtMqRfPnNlFrTwIiKqGdSdFhLdNpGrSrCfGqStVwGtFwNdIaDdYpDrCyVtShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQC
7GM8_1_k12
0
-1.9
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s302
Q47PU3
[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][=CH1...
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
RdQaPaPdEqEeVfDaVeLeVeVeGaAqGaFpSqGvLlYvAlLlYvRvLlRvEvLlGvRtSgVyHaVyIeEyTqAaGpDdVhGhGqVqWlYrWqNqRpYfPaGqAaRwCdDqIqEfSpIlElYqCaYaSdFpSdElEvVlLlQvEpWdNdWdTwEkRrYiAdShQsPvEvIvLvRvYsIsNvFvVvAcDvKvFrDvLvRvSvGrIyTdFyHnTkTaVwTaAaAkAeFaDdEpAvTvNcTwWiTwViDaTiNpHvGgDdRtIhRiAyRlYfLyIeMyApSnGaQfLfSrVaPfQdLdPpNpFfPvGaLpKvDqFaAqGfNa...
RQPPEEVDVLVVGAGFSGLYALYRLRELGRSVHVIETAGDVGGVWYWNRYPGARCDIESIEYCYSFSEEVLQEWNWTERYASQPEILRYINFVADKFDLRSGITFHTTVTAAAFDEATNTWTVDTNHGDRIRARYLIMASGQLSVPQLPNFPGLKDFAGNLYHTGNWPHEPVDFSGQRVGVIGTGSSGIQVSPQIAKQAAELFVFQRTPHFAVPARNAPLDPEFLADLKKRYAEFREESRNTPGGTHRYQGPKSALEVSDEELVETLERYWQEGGPDILAAYRDILRDRDANERVAEFIRNKIRNTVRDPEVAERLVPKG...
2YLS_2_k12
1
-10.5
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174
P41182
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
DdSpCdIdQdFdTvRcHvAvSqDvVvLlLlNvLqNvRvLcRqSvRvDvIhLpTfDqVaVwIeVaVaSlRnEdQtFgRtAhHhKlTvVlLlMlAvCqSfGpLvFsYvSvIqFcTvDpQpLvKsCvNpLdSrVyIhNyLdDdPnEvIqNdPvEvGlFvCvIqLvLvDvFcMsYsThSvRdLhNpLdRdEpGvNcIlMvAsVvMlAvTvAcMvYvLrQvMrEvHvVsVvDvTvCsRvKvFvIvKvAvSvEd
DSCIQFTRHASDVLLNLNRLRSRDILTDVVIVVSREQFRAHKTVLMACSGLFYSIFTDQLKCNLSVINLDPEINPEGFCILLDFMYTSRLNLREGNIMAVMATAMYLQMEHVVDTCRKFIKASE
7ZWN_2_k12
0
-2.2
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753
P94286
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6HSX_2_k12
0
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753
Q8CDM1
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5ZGU_1_k12
0
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s885
P0AEX9
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4A07_1_k12
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1088982
P0A988
[NH0][Branch1][C][H][CH0][=CH0][Branch2][Ring1][C][CH1][=CH0][Branch1][C][ClH0][CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][=CH1][Ring1][O][CH0][=CH0][Ring1][#C][CH2][CH2][CH2][CH2][Ring1][=Branch1]
O=C(O)c1cc2[nH]c3c(c2cc1Cl)CCCC3
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MKFTVEREHLLKPLQQVSGPLPILGNLLLQVADGTLSLTGTDLEMEMVARVALVQPHEPGATTVPARKFFDICRGLPEGAEIAVQLEGERMLVRSGRSRFSLSTLPAADFPNLDDWQSEVEFTLPQATMKRLIEATQFSMAHQDVRYYLNGMLFETEGEELRTVATDGHRLAVCSMPIGQSLPSHSVIVPRKGVIELMRMLNPLRVQIGSNNIRAHVGDFIFTSKLVDGRFPDYRRVLPKNPDKHLEAGCDLLKQAFARAAILSNEKFRGVRLYVSENQLKITANNPEQEEAEEILDVTYSGAEMEIGFNVSYVLDVLNA...
4N99_3_k12
2
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31291
409575
[CH2][Branch1][Branch2][CH2][CH2][CH2][CH2][CH2][CH1][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
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7WT3_4_k12
2
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s729
P24092
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5VK6_2_k12
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444205
P13726
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2E47_1_k12
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145986026
P00489
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4JL4_1_k12
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